USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 291 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 27 HIS HE2 : A 27 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0.173 K(o=0.17,f=-3!) USER MOD Single : A 6 SER OG : rot -79:sc= 1.25 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.437 X(o=-0.44,f=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc=-0.00771 X(o=-0.0077,f=-0.0077) USER MOD Single : A 14 ASN : amide:sc= 0.186 K(o=0.19,f=-2.2) USER MOD Single : A 20 SER OG : rot -23:sc= 0.922 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 29 GLN : amide:sc= -0.0783 X(o=-0.078,f=-0.13) USER MOD Single : A 33 SER OG : rot -30:sc= 0.242 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.973 -12.538 10.733 1.00 0.00 N ATOM 2 CA GLY A 1 -14.279 -11.992 10.367 1.00 0.00 C ATOM 3 C GLY A 1 -14.443 -10.576 10.855 1.00 0.00 C ATOM 4 O GLY A 1 -14.053 -9.627 10.153 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.894 -13.514 10.382 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.222 -11.956 10.310 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.873 -12.534 11.768 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.395 -12.020 9.284 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.067 -12.617 10.789 1.00 0.00 H new ATOM 10 N LYS A 2 -14.987 -10.437 12.076 1.00 0.00 N ATOM 11 CA LYS A 2 -15.278 -9.153 12.741 1.00 0.00 C ATOM 12 C LYS A 2 -16.351 -8.368 11.973 1.00 0.00 C ATOM 13 O LYS A 2 -17.539 -8.365 12.334 1.00 0.00 O ATOM 14 CB LYS A 2 -13.999 -8.282 12.929 1.00 0.00 C ATOM 15 CG LYS A 2 -12.857 -8.967 13.687 1.00 0.00 C ATOM 16 CD LYS A 2 -11.643 -8.048 13.872 1.00 0.00 C ATOM 17 CE LYS A 2 -11.015 -7.629 12.542 1.00 0.00 C ATOM 18 NZ LYS A 2 -9.876 -6.692 12.735 1.00 0.00 N ATOM 0 H LYS A 2 -15.245 -11.242 12.647 1.00 0.00 H new ATOM 0 HA LYS A 2 -15.659 -9.392 13.734 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.634 -7.981 11.947 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -14.273 -7.370 13.460 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.216 -9.291 14.664 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.552 -9.863 13.146 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.946 -7.158 14.423 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.895 -8.558 14.478 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.670 -8.515 12.009 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.772 -7.156 11.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.479 -6.433 11.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.210 -5.835 13.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -9.142 -7.152 13.310 1.00 0.00 H new ATOM 32 N GLN A 3 -15.920 -7.766 10.907 1.00 0.00 N ATOM 33 CA GLN A 3 -16.709 -6.946 10.029 1.00 0.00 C ATOM 34 C GLN A 3 -15.827 -6.609 8.870 1.00 0.00 C ATOM 35 O GLN A 3 -16.117 -6.978 7.744 1.00 0.00 O ATOM 36 CB GLN A 3 -17.184 -5.661 10.734 1.00 0.00 C ATOM 37 CG GLN A 3 -17.907 -4.685 9.827 1.00 0.00 C ATOM 38 CD GLN A 3 -18.338 -3.441 10.558 1.00 0.00 C ATOM 39 OE1 GLN A 3 -19.442 -3.370 11.092 1.00 0.00 O ATOM 40 NE2 GLN A 3 -17.488 -2.451 10.589 1.00 0.00 N ATOM 0 H GLN A 3 -14.948 -7.836 10.605 1.00 0.00 H new ATOM 0 HA GLN A 3 -17.608 -7.475 9.712 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -17.846 -5.934 11.556 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -16.321 -5.161 11.173 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -17.254 -4.410 8.999 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -18.781 -5.172 9.396 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -16.580 -2.544 10.135 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -17.732 -1.584 11.067 1.00 0.00 H new ATOM 49 N GLN A 4 -14.694 -5.967 9.218 1.00 0.00 N ATOM 50 CA GLN A 4 -13.604 -5.515 8.324 1.00 0.00 C ATOM 51 C GLN A 4 -14.056 -4.628 7.160 1.00 0.00 C ATOM 52 O GLN A 4 -15.181 -4.696 6.681 1.00 0.00 O ATOM 53 CB GLN A 4 -12.659 -6.670 7.859 1.00 0.00 C ATOM 54 CG GLN A 4 -13.307 -7.748 7.001 1.00 0.00 C ATOM 55 CD GLN A 4 -12.388 -8.898 6.676 1.00 0.00 C ATOM 56 OE1 GLN A 4 -11.690 -8.898 5.661 1.00 0.00 O ATOM 57 NE2 GLN A 4 -12.374 -9.881 7.530 1.00 0.00 N ATOM 0 H GLN A 4 -14.501 -5.735 10.192 1.00 0.00 H new ATOM 0 HA GLN A 4 -13.006 -4.863 8.960 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -11.831 -6.234 7.299 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -12.232 -7.143 8.743 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -14.186 -8.132 7.518 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -13.655 -7.299 6.071 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -12.967 -9.845 8.359 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.770 -10.687 7.370 1.00 0.00 H new ATOM 66 N GLU A 5 -13.185 -3.766 6.745 1.00 0.00 N ATOM 67 CA GLU A 5 -13.446 -2.925 5.613 1.00 0.00 C ATOM 68 C GLU A 5 -12.362 -3.142 4.584 1.00 0.00 C ATOM 69 O GLU A 5 -12.017 -2.275 3.787 1.00 0.00 O ATOM 70 CB GLU A 5 -13.632 -1.457 6.032 1.00 0.00 C ATOM 71 CG GLU A 5 -12.539 -0.863 6.892 1.00 0.00 C ATOM 72 CD GLU A 5 -12.898 0.533 7.339 1.00 0.00 C ATOM 73 OE1 GLU A 5 -12.608 1.510 6.621 1.00 0.00 O ATOM 74 OE2 GLU A 5 -13.505 0.689 8.414 1.00 0.00 O ATOM 0 H GLU A 5 -12.273 -3.622 7.178 1.00 0.00 H new ATOM 0 HA GLU A 5 -14.394 -3.198 5.150 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -13.724 -0.853 5.130 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -14.576 -1.372 6.571 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -12.373 -1.496 7.764 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -11.604 -0.840 6.333 1.00 0.00 H new ATOM 81 N SER A 6 -11.934 -4.387 4.535 1.00 0.00 N ATOM 82 CA SER A 6 -10.905 -4.868 3.649 1.00 0.00 C ATOM 83 C SER A 6 -11.424 -5.077 2.208 1.00 0.00 C ATOM 84 O SER A 6 -10.877 -5.866 1.440 1.00 0.00 O ATOM 85 CB SER A 6 -10.302 -6.138 4.237 1.00 0.00 C ATOM 86 OG SER A 6 -9.656 -5.848 5.480 1.00 0.00 O ATOM 0 H SER A 6 -12.312 -5.118 5.138 1.00 0.00 H new ATOM 0 HA SER A 6 -10.125 -4.111 3.567 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.083 -6.883 4.390 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.585 -6.567 3.537 1.00 0.00 H new ATOM 0 HG SER A 6 -8.779 -5.447 5.307 1.00 0.00 H new ATOM 92 N SER A 7 -12.475 -4.370 1.871 1.00 0.00 N ATOM 93 CA SER A 7 -12.945 -4.285 0.523 1.00 0.00 C ATOM 94 C SER A 7 -12.427 -2.945 -0.024 1.00 0.00 C ATOM 95 O SER A 7 -12.110 -2.801 -1.213 1.00 0.00 O ATOM 96 CB SER A 7 -14.471 -4.347 0.506 1.00 0.00 C ATOM 97 OG SER A 7 -14.932 -5.477 1.256 1.00 0.00 O ATOM 0 H SER A 7 -13.030 -3.834 2.538 1.00 0.00 H new ATOM 0 HA SER A 7 -12.588 -5.111 -0.093 1.00 0.00 H new ATOM 0 HB2 SER A 7 -14.884 -3.430 0.927 1.00 0.00 H new ATOM 0 HB3 SER A 7 -14.827 -4.414 -0.522 1.00 0.00 H new ATOM 0 HG SER A 7 -15.911 -5.504 1.238 1.00 0.00 H new ATOM 103 N GLN A 8 -12.310 -1.968 0.887 1.00 0.00 N ATOM 104 CA GLN A 8 -11.712 -0.684 0.581 1.00 0.00 C ATOM 105 C GLN A 8 -10.266 -0.677 0.988 1.00 0.00 C ATOM 106 O GLN A 8 -9.568 0.289 0.775 1.00 0.00 O ATOM 107 CB GLN A 8 -12.432 0.461 1.264 1.00 0.00 C ATOM 108 CG GLN A 8 -13.801 0.759 0.682 1.00 0.00 C ATOM 109 CD GLN A 8 -14.592 1.810 1.448 1.00 0.00 C ATOM 110 OE1 GLN A 8 -15.817 1.774 1.458 1.00 0.00 O ATOM 111 NE2 GLN A 8 -13.926 2.745 2.083 1.00 0.00 N ATOM 0 H GLN A 8 -12.630 -2.057 1.851 1.00 0.00 H new ATOM 0 HA GLN A 8 -11.798 -0.539 -0.496 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -12.541 0.229 2.323 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -11.816 1.357 1.196 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -13.680 1.092 -0.349 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -14.379 -0.164 0.653 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.906 2.751 2.058 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -14.428 3.466 2.602 1.00 0.00 H new ATOM 120 N TYR A 9 -9.838 -1.729 1.620 1.00 0.00 N ATOM 121 CA TYR A 9 -8.447 -1.906 1.954 1.00 0.00 C ATOM 122 C TYR A 9 -7.961 -3.126 1.232 1.00 0.00 C ATOM 123 O TYR A 9 -8.607 -4.161 1.255 1.00 0.00 O ATOM 124 CB TYR A 9 -8.197 -2.038 3.474 1.00 0.00 C ATOM 125 CG TYR A 9 -8.458 -0.788 4.291 1.00 0.00 C ATOM 126 CD1 TYR A 9 -9.728 -0.280 4.450 1.00 0.00 C ATOM 127 CD2 TYR A 9 -7.413 -0.111 4.894 1.00 0.00 C ATOM 128 CE1 TYR A 9 -9.950 0.859 5.178 1.00 0.00 C ATOM 129 CE2 TYR A 9 -7.626 1.034 5.619 1.00 0.00 C ATOM 130 CZ TYR A 9 -8.901 1.514 5.763 1.00 0.00 C ATOM 131 OH TYR A 9 -9.124 2.674 6.475 1.00 0.00 O ATOM 0 H TYR A 9 -10.442 -2.494 1.922 1.00 0.00 H new ATOM 0 HA TYR A 9 -7.898 -1.016 1.645 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -8.826 -2.840 3.859 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -7.162 -2.342 3.629 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -10.564 -0.789 3.993 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -6.408 -0.492 4.792 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -10.954 1.240 5.290 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.795 1.553 6.073 1.00 0.00 H new ATOM 0 HH TYR A 9 -8.273 3.011 6.826 1.00 0.00 H new ATOM 141 N ILE A 10 -6.867 -3.007 0.587 1.00 0.00 N ATOM 142 CA ILE A 10 -6.330 -4.053 -0.182 1.00 0.00 C ATOM 143 C ILE A 10 -5.044 -4.495 0.490 1.00 0.00 C ATOM 144 O ILE A 10 -4.414 -3.706 1.215 1.00 0.00 O ATOM 145 CB ILE A 10 -6.069 -3.569 -1.651 1.00 0.00 C ATOM 146 CG1 ILE A 10 -5.765 -4.735 -2.569 1.00 0.00 C ATOM 147 CG2 ILE A 10 -4.958 -2.534 -1.722 1.00 0.00 C ATOM 148 CD1 ILE A 10 -6.926 -5.670 -2.696 1.00 0.00 C ATOM 0 H ILE A 10 -6.306 -2.155 0.580 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.025 -4.891 -0.241 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.988 -3.092 -1.992 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.494 -4.358 -3.555 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.901 -5.280 -2.188 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.812 -2.228 -2.758 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.231 -1.666 -1.122 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.034 -2.965 -1.337 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.661 -6.490 -3.364 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.181 -6.069 -1.714 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.783 -5.133 -3.103 1.00 0.00 H new ATOM 160 N HIS A 11 -4.669 -5.731 0.325 1.00 0.00 N ATOM 161 CA HIS A 11 -3.446 -6.156 0.919 1.00 0.00 C ATOM 162 C HIS A 11 -2.297 -5.724 0.022 1.00 0.00 C ATOM 163 O HIS A 11 -2.279 -6.023 -1.170 1.00 0.00 O ATOM 164 CB HIS A 11 -3.404 -7.683 1.252 1.00 0.00 C ATOM 165 CG HIS A 11 -3.094 -8.627 0.113 1.00 0.00 C ATOM 166 ND1 HIS A 11 -1.866 -9.233 -0.024 1.00 0.00 N ATOM 167 CD2 HIS A 11 -3.846 -9.073 -0.920 1.00 0.00 C ATOM 168 CE1 HIS A 11 -1.868 -9.998 -1.085 1.00 0.00 C ATOM 169 NE2 HIS A 11 -3.056 -9.926 -1.650 1.00 0.00 N ATOM 0 H HIS A 11 -5.179 -6.441 -0.201 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.353 -5.673 1.892 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.660 -7.839 2.033 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.370 -7.965 1.672 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.872 -8.808 -1.130 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.036 -10.589 -1.438 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.342 -10.423 -2.493 1.00 0.00 H new ATOM 178 N CYS A 12 -1.402 -4.982 0.583 1.00 0.00 N ATOM 179 CA CYS A 12 -0.246 -4.509 -0.093 1.00 0.00 C ATOM 180 C CYS A 12 0.672 -5.679 -0.310 1.00 0.00 C ATOM 181 O CYS A 12 0.756 -6.550 0.525 1.00 0.00 O ATOM 182 CB CYS A 12 0.434 -3.450 0.791 1.00 0.00 C ATOM 183 SG CYS A 12 2.030 -2.783 0.181 1.00 0.00 S ATOM 0 H CYS A 12 -1.459 -4.680 1.556 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.499 -4.061 -1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.257 -2.617 0.920 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.599 -3.883 1.778 1.00 0.00 H new ATOM 188 N GLU A 13 1.304 -5.715 -1.420 1.00 0.00 N ATOM 189 CA GLU A 13 2.245 -6.775 -1.734 1.00 0.00 C ATOM 190 C GLU A 13 3.605 -6.391 -1.198 1.00 0.00 C ATOM 191 O GLU A 13 4.474 -7.219 -1.007 1.00 0.00 O ATOM 192 CB GLU A 13 2.370 -6.955 -3.252 1.00 0.00 C ATOM 193 CG GLU A 13 2.930 -5.720 -3.954 1.00 0.00 C ATOM 194 CD GLU A 13 3.298 -5.964 -5.376 1.00 0.00 C ATOM 195 OE1 GLU A 13 4.414 -6.422 -5.642 1.00 0.00 O ATOM 196 OE2 GLU A 13 2.500 -5.682 -6.267 1.00 0.00 O ATOM 0 H GLU A 13 1.199 -5.017 -2.156 1.00 0.00 H new ATOM 0 HA GLU A 13 1.889 -7.702 -1.286 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.016 -7.808 -3.459 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.390 -7.189 -3.667 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.191 -4.920 -3.910 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.810 -5.372 -3.413 1.00 0.00 H new ATOM 203 N ASN A 14 3.753 -5.118 -0.914 1.00 0.00 N ATOM 204 CA ASN A 14 5.053 -4.587 -0.616 1.00 0.00 C ATOM 205 C ASN A 14 5.387 -4.768 0.855 1.00 0.00 C ATOM 206 O ASN A 14 6.507 -5.130 1.202 1.00 0.00 O ATOM 207 CB ASN A 14 5.164 -3.130 -1.072 1.00 0.00 C ATOM 208 CG ASN A 14 6.603 -2.767 -1.409 1.00 0.00 C ATOM 209 OD1 ASN A 14 7.056 -2.972 -2.530 1.00 0.00 O ATOM 210 ND2 ASN A 14 7.323 -2.221 -0.452 1.00 0.00 N ATOM 0 H ASN A 14 2.993 -4.439 -0.884 1.00 0.00 H new ATOM 0 HA ASN A 14 5.798 -5.149 -1.178 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.532 -2.970 -1.945 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.794 -2.471 -0.286 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.291 -1.954 -0.631 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.913 -2.065 0.469 1.00 0.00 H new ATOM 217 N CYS A 15 4.420 -4.533 1.717 1.00 0.00 N ATOM 218 CA CYS A 15 4.613 -4.801 3.139 1.00 0.00 C ATOM 219 C CYS A 15 3.615 -5.849 3.629 1.00 0.00 C ATOM 220 O CYS A 15 3.567 -6.163 4.819 1.00 0.00 O ATOM 221 CB CYS A 15 4.527 -3.514 3.990 1.00 0.00 C ATOM 222 SG CYS A 15 2.958 -2.591 3.855 1.00 0.00 S ATOM 0 H CYS A 15 3.502 -4.162 1.470 1.00 0.00 H new ATOM 0 HA CYS A 15 5.621 -5.197 3.262 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.685 -3.779 5.036 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.344 -2.853 3.702 1.00 0.00 H new ATOM 227 N GLY A 16 2.830 -6.403 2.688 1.00 0.00 N ATOM 228 CA GLY A 16 1.822 -7.430 3.031 1.00 0.00 C ATOM 229 C GLY A 16 0.759 -6.918 3.992 1.00 0.00 C ATOM 230 O GLY A 16 0.278 -7.653 4.853 1.00 0.00 O ATOM 0 H GLY A 16 2.870 -6.164 1.697 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.341 -7.779 2.117 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.323 -8.290 3.476 1.00 0.00 H new ATOM 234 N ARG A 17 0.390 -5.667 3.849 1.00 0.00 N ATOM 235 CA ARG A 17 -0.475 -5.044 4.829 1.00 0.00 C ATOM 236 C ARG A 17 -1.800 -4.513 4.231 1.00 0.00 C ATOM 237 O ARG A 17 -1.835 -4.113 3.076 1.00 0.00 O ATOM 238 CB ARG A 17 0.339 -3.982 5.559 1.00 0.00 C ATOM 239 CG ARG A 17 -0.343 -3.316 6.708 1.00 0.00 C ATOM 240 CD ARG A 17 0.658 -2.515 7.506 1.00 0.00 C ATOM 241 NE ARG A 17 0.051 -1.868 8.655 1.00 0.00 N ATOM 242 CZ ARG A 17 0.350 -2.124 9.936 1.00 0.00 C ATOM 243 NH1 ARG A 17 1.128 -3.167 10.263 1.00 0.00 N ATOM 244 NH2 ARG A 17 -0.162 -1.365 10.898 1.00 0.00 N ATOM 0 H ARG A 17 0.670 -5.065 3.075 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.813 -5.792 5.546 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.258 -4.442 5.923 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.630 -3.216 4.840 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.136 -2.663 6.343 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.814 -4.064 7.346 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.461 -3.171 7.843 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.112 -1.760 6.864 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.661 -1.161 8.472 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.499 -3.775 9.533 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.349 -3.352 11.242 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.781 -0.590 10.661 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.064 -1.557 11.874 1.00 0.00 H new ATOM 258 N ASP A 18 -2.855 -4.530 5.040 1.00 0.00 N ATOM 259 CA ASP A 18 -4.222 -4.085 4.697 1.00 0.00 C ATOM 260 C ASP A 18 -4.272 -2.575 4.676 1.00 0.00 C ATOM 261 O ASP A 18 -4.326 -1.917 5.723 1.00 0.00 O ATOM 262 CB ASP A 18 -5.163 -4.586 5.780 1.00 0.00 C ATOM 263 CG ASP A 18 -6.633 -4.239 5.599 1.00 0.00 C ATOM 264 OD1 ASP A 18 -7.312 -4.871 4.743 1.00 0.00 O ATOM 265 OD2 ASP A 18 -7.164 -3.389 6.378 1.00 0.00 O ATOM 0 H ASP A 18 -2.788 -4.868 6.000 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.508 -4.472 3.719 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.071 -5.670 5.840 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.830 -4.184 6.737 1.00 0.00 H new ATOM 270 N VAL A 19 -4.165 -2.031 3.515 1.00 0.00 N ATOM 271 CA VAL A 19 -4.135 -0.587 3.338 1.00 0.00 C ATOM 272 C VAL A 19 -5.149 -0.181 2.272 1.00 0.00 C ATOM 273 O VAL A 19 -5.364 -0.930 1.334 1.00 0.00 O ATOM 274 CB VAL A 19 -2.704 -0.134 2.939 1.00 0.00 C ATOM 275 CG1 VAL A 19 -2.594 1.387 2.881 1.00 0.00 C ATOM 276 CG2 VAL A 19 -1.699 -0.715 3.923 1.00 0.00 C ATOM 0 H VAL A 19 -4.094 -2.560 2.646 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.401 -0.098 4.275 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.486 -0.508 1.939 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.579 1.668 2.599 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.296 1.775 2.143 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.828 1.806 3.860 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.693 -0.399 3.645 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.927 -0.360 4.928 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.756 -1.803 3.901 1.00 0.00 H new ATOM 286 N SER A 20 -5.769 0.995 2.438 1.00 0.00 N ATOM 287 CA SER A 20 -6.826 1.501 1.575 1.00 0.00 C ATOM 288 C SER A 20 -6.466 1.351 0.094 1.00 0.00 C ATOM 289 O SER A 20 -5.394 1.772 -0.340 1.00 0.00 O ATOM 290 CB SER A 20 -7.038 2.957 1.925 1.00 0.00 C ATOM 291 OG SER A 20 -7.108 3.113 3.329 1.00 0.00 O ATOM 0 H SER A 20 -5.537 1.633 3.200 1.00 0.00 H new ATOM 0 HA SER A 20 -7.739 0.926 1.734 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.222 3.558 1.525 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.957 3.320 1.464 1.00 0.00 H new ATOM 0 HG SER A 20 -7.367 2.262 3.740 1.00 0.00 H new ATOM 297 N ALA A 21 -7.379 0.754 -0.647 1.00 0.00 N ATOM 298 CA ALA A 21 -7.224 0.425 -2.053 1.00 0.00 C ATOM 299 C ALA A 21 -6.893 1.656 -2.874 1.00 0.00 C ATOM 300 O ALA A 21 -6.001 1.632 -3.721 1.00 0.00 O ATOM 301 CB ALA A 21 -8.506 -0.221 -2.553 1.00 0.00 C ATOM 0 H ALA A 21 -8.285 0.473 -0.272 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.393 -0.272 -2.164 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.399 -0.472 -3.608 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.703 -1.129 -1.982 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.337 0.474 -2.427 1.00 0.00 H new ATOM 307 N ASN A 22 -7.571 2.738 -2.568 1.00 0.00 N ATOM 308 CA ASN A 22 -7.387 4.017 -3.267 1.00 0.00 C ATOM 309 C ASN A 22 -6.039 4.623 -2.925 1.00 0.00 C ATOM 310 O ASN A 22 -5.441 5.355 -3.719 1.00 0.00 O ATOM 311 CB ASN A 22 -8.503 4.999 -2.864 1.00 0.00 C ATOM 312 CG ASN A 22 -8.369 6.384 -3.492 1.00 0.00 C ATOM 313 OD1 ASN A 22 -7.737 7.278 -2.934 1.00 0.00 O ATOM 314 ND2 ASN A 22 -8.956 6.575 -4.646 1.00 0.00 N ATOM 0 H ASN A 22 -8.271 2.770 -1.827 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.430 3.831 -4.340 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.466 4.575 -3.148 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.507 5.102 -1.779 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -8.895 7.484 -5.105 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.474 5.815 -5.087 1.00 0.00 H new ATOM 321 N ARG A 23 -5.538 4.261 -1.779 1.00 0.00 N ATOM 322 CA ARG A 23 -4.348 4.864 -1.241 1.00 0.00 C ATOM 323 C ARG A 23 -3.130 4.003 -1.480 1.00 0.00 C ATOM 324 O ARG A 23 -2.035 4.428 -1.171 1.00 0.00 O ATOM 325 CB ARG A 23 -4.515 5.091 0.267 1.00 0.00 C ATOM 326 CG ARG A 23 -5.746 5.908 0.637 1.00 0.00 C ATOM 327 CD ARG A 23 -5.723 7.286 0.018 1.00 0.00 C ATOM 328 NE ARG A 23 -6.978 8.004 0.240 1.00 0.00 N ATOM 329 CZ ARG A 23 -7.132 9.318 0.106 1.00 0.00 C ATOM 330 NH1 ARG A 23 -6.088 10.080 -0.168 1.00 0.00 N ATOM 331 NH2 ARG A 23 -8.332 9.870 0.232 1.00 0.00 N ATOM 0 H ARG A 23 -5.944 3.536 -1.187 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.201 5.816 -1.751 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.570 4.123 0.766 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.628 5.596 0.649 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.642 5.380 0.311 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.807 6.000 1.721 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.897 7.859 0.439 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.538 7.200 -1.053 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.793 7.458 0.517 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.165 9.660 -0.277 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.205 11.088 -0.271 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.144 9.286 0.433 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.443 10.879 0.128 1.00 0.00 H new ATOM 345 N LEU A 24 -3.316 2.806 -2.059 1.00 0.00 N ATOM 346 CA LEU A 24 -2.212 1.844 -2.215 1.00 0.00 C ATOM 347 C LEU A 24 -1.099 2.448 -3.052 1.00 0.00 C ATOM 348 O LEU A 24 0.057 2.243 -2.762 1.00 0.00 O ATOM 349 CB LEU A 24 -2.703 0.496 -2.810 1.00 0.00 C ATOM 350 CG LEU A 24 -1.840 -0.793 -2.533 1.00 0.00 C ATOM 351 CD1 LEU A 24 -0.457 -0.794 -3.211 1.00 0.00 C ATOM 352 CD2 LEU A 24 -1.703 -1.036 -1.038 1.00 0.00 C ATOM 0 H LEU A 24 -4.212 2.483 -2.424 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.814 1.625 -1.224 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.709 0.312 -2.433 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.784 0.618 -3.890 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.390 -1.615 -2.992 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.067 -1.718 -2.966 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.581 -0.723 -4.292 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.123 0.058 -2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.104 -1.931 -0.868 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.215 -0.179 -0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.691 -1.173 -0.600 1.00 0.00 H new ATOM 364 N ALA A 25 -1.466 3.207 -4.061 1.00 0.00 N ATOM 365 CA ALA A 25 -0.496 3.897 -4.904 1.00 0.00 C ATOM 366 C ALA A 25 0.417 4.827 -4.086 1.00 0.00 C ATOM 367 O ALA A 25 1.619 4.585 -4.000 1.00 0.00 O ATOM 368 CB ALA A 25 -1.189 4.662 -6.010 1.00 0.00 C ATOM 0 H ALA A 25 -2.438 3.367 -4.325 1.00 0.00 H new ATOM 0 HA ALA A 25 0.138 3.135 -5.357 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.444 5.168 -6.625 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.760 3.970 -6.628 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.862 5.400 -5.575 1.00 0.00 H new ATOM 374 N ALA A 26 -0.160 5.842 -3.430 1.00 0.00 N ATOM 375 CA ALA A 26 0.632 6.809 -2.636 1.00 0.00 C ATOM 376 C ALA A 26 1.333 6.082 -1.507 1.00 0.00 C ATOM 377 O ALA A 26 2.499 6.370 -1.156 1.00 0.00 O ATOM 378 CB ALA A 26 -0.262 7.912 -2.084 1.00 0.00 C ATOM 0 H ALA A 26 -1.164 6.020 -3.429 1.00 0.00 H new ATOM 0 HA ALA A 26 1.378 7.272 -3.283 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.340 8.612 -1.504 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.739 8.441 -2.909 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.027 7.474 -1.443 1.00 0.00 H new ATOM 384 N HIS A 27 0.635 5.090 -0.988 1.00 0.00 N ATOM 385 CA HIS A 27 1.152 4.219 0.025 1.00 0.00 C ATOM 386 C HIS A 27 2.395 3.557 -0.481 1.00 0.00 C ATOM 387 O HIS A 27 3.340 3.482 0.224 1.00 0.00 O ATOM 388 CB HIS A 27 0.121 3.139 0.447 1.00 0.00 C ATOM 389 CG HIS A 27 0.701 2.036 1.284 1.00 0.00 C ATOM 390 ND1 HIS A 27 0.938 2.128 2.629 1.00 0.00 N ATOM 391 CD2 HIS A 27 1.207 0.871 0.899 1.00 0.00 C ATOM 392 CE1 HIS A 27 1.585 1.060 3.032 1.00 0.00 C ATOM 393 NE2 HIS A 27 1.774 0.278 1.976 1.00 0.00 N ATOM 0 H HIS A 27 -0.321 4.872 -1.269 1.00 0.00 H new ATOM 0 HA HIS A 27 1.374 4.823 0.905 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.685 3.618 1.003 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.324 2.706 -0.449 1.00 0.00 H new ATOM 0 HD1 HIS A 27 0.656 2.906 3.225 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.172 0.466 -0.101 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.906 0.854 4.042 1.00 0.00 H new ATOM 401 N LEU A 28 2.365 3.074 -1.704 1.00 0.00 N ATOM 402 CA LEU A 28 3.481 2.374 -2.285 1.00 0.00 C ATOM 403 C LEU A 28 4.627 3.287 -2.492 1.00 0.00 C ATOM 404 O LEU A 28 5.751 2.886 -2.309 1.00 0.00 O ATOM 405 CB LEU A 28 3.116 1.685 -3.584 1.00 0.00 C ATOM 406 CG LEU A 28 3.461 0.194 -3.662 1.00 0.00 C ATOM 407 CD1 LEU A 28 4.970 -0.018 -3.707 1.00 0.00 C ATOM 408 CD2 LEU A 28 2.872 -0.538 -2.466 1.00 0.00 C ATOM 0 H LEU A 28 1.559 3.158 -2.324 1.00 0.00 H new ATOM 0 HA LEU A 28 3.770 1.599 -1.575 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.045 1.801 -3.747 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.621 2.200 -4.402 1.00 0.00 H new ATOM 0 HG LEU A 28 3.032 -0.207 -4.580 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.186 -1.085 -3.762 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.382 0.481 -4.584 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.423 0.398 -2.807 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.122 -1.597 -2.529 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.283 -0.122 -1.546 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.788 -0.420 -2.465 1.00 0.00 H new ATOM 420 N GLN A 29 4.357 4.520 -2.851 1.00 0.00 N ATOM 421 CA GLN A 29 5.445 5.477 -2.970 1.00 0.00 C ATOM 422 C GLN A 29 6.150 5.643 -1.621 1.00 0.00 C ATOM 423 O GLN A 29 7.381 5.621 -1.541 1.00 0.00 O ATOM 424 CB GLN A 29 5.014 6.831 -3.563 1.00 0.00 C ATOM 425 CG GLN A 29 4.860 6.848 -5.092 1.00 0.00 C ATOM 426 CD GLN A 29 3.681 6.056 -5.637 1.00 0.00 C ATOM 427 OE1 GLN A 29 2.587 6.600 -5.809 1.00 0.00 O ATOM 428 NE2 GLN A 29 3.872 4.786 -5.918 1.00 0.00 N ATOM 0 H GLN A 29 3.427 4.882 -3.061 1.00 0.00 H new ATOM 0 HA GLN A 29 6.153 5.066 -3.690 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.065 7.122 -3.114 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.747 7.586 -3.278 1.00 0.00 H new ATOM 0 HG2 GLN A 29 4.763 7.883 -5.419 1.00 0.00 H new ATOM 0 HG3 GLN A 29 5.775 6.458 -5.537 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.787 4.362 -5.766 1.00 0.00 H new ATOM 0 HE22 GLN A 29 3.105 4.225 -6.288 1.00 0.00 H new ATOM 437 N ARG A 30 5.369 5.691 -0.567 1.00 0.00 N ATOM 438 CA ARG A 30 5.892 5.814 0.770 1.00 0.00 C ATOM 439 C ARG A 30 6.506 4.485 1.233 1.00 0.00 C ATOM 440 O ARG A 30 7.601 4.452 1.763 1.00 0.00 O ATOM 441 CB ARG A 30 4.765 6.276 1.686 1.00 0.00 C ATOM 442 CG ARG A 30 5.084 6.315 3.165 1.00 0.00 C ATOM 443 CD ARG A 30 4.070 7.175 3.899 1.00 0.00 C ATOM 444 NE ARG A 30 2.683 6.792 3.621 1.00 0.00 N ATOM 445 CZ ARG A 30 1.764 7.606 3.057 1.00 0.00 C ATOM 446 NH1 ARG A 30 2.123 8.790 2.566 1.00 0.00 N ATOM 447 NH2 ARG A 30 0.502 7.209 2.952 1.00 0.00 N ATOM 0 H ARG A 30 4.351 5.646 -0.615 1.00 0.00 H new ATOM 0 HA ARG A 30 6.693 6.553 0.799 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.457 7.274 1.375 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.909 5.617 1.537 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.077 5.304 3.573 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.087 6.713 3.317 1.00 0.00 H new ATOM 0 HD2 ARG A 30 4.252 7.105 4.971 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.216 8.218 3.618 1.00 0.00 H new ATOM 0 HE ARG A 30 2.392 5.847 3.870 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.097 9.088 2.614 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.424 9.399 2.142 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.226 6.290 3.297 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.192 7.823 2.526 1.00 0.00 H new ATOM 461 N CYS A 31 5.791 3.416 0.979 1.00 0.00 N ATOM 462 CA CYS A 31 6.169 2.045 1.323 1.00 0.00 C ATOM 463 C CYS A 31 7.510 1.692 0.694 1.00 0.00 C ATOM 464 O CYS A 31 8.363 1.088 1.328 1.00 0.00 O ATOM 465 CB CYS A 31 5.080 1.066 0.798 1.00 0.00 C ATOM 466 SG CYS A 31 5.149 -0.697 1.347 1.00 0.00 S ATOM 0 H CYS A 31 4.888 3.468 0.507 1.00 0.00 H new ATOM 0 HA CYS A 31 6.254 1.962 2.406 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.107 1.466 1.085 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.120 1.077 -0.291 1.00 0.00 H new ATOM 471 N LEU A 32 7.694 2.124 -0.543 1.00 0.00 N ATOM 472 CA LEU A 32 8.860 1.783 -1.311 1.00 0.00 C ATOM 473 C LEU A 32 10.016 2.733 -0.976 1.00 0.00 C ATOM 474 O LEU A 32 11.150 2.307 -0.862 1.00 0.00 O ATOM 475 CB LEU A 32 8.500 1.811 -2.817 1.00 0.00 C ATOM 476 CG LEU A 32 9.197 0.798 -3.744 1.00 0.00 C ATOM 477 CD1 LEU A 32 10.669 1.121 -3.939 1.00 0.00 C ATOM 478 CD2 LEU A 32 9.016 -0.622 -3.202 1.00 0.00 C ATOM 0 H LEU A 32 7.031 2.722 -1.036 1.00 0.00 H new ATOM 0 HA LEU A 32 9.193 0.776 -1.058 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.424 1.661 -2.906 1.00 0.00 H new ATOM 0 HB3 LEU A 32 8.714 2.811 -3.193 1.00 0.00 H new ATOM 0 HG LEU A 32 8.726 0.866 -4.725 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.120 0.380 -4.600 1.00 0.00 H new ATOM 0 HD12 LEU A 32 10.768 2.112 -4.383 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.176 1.103 -2.974 1.00 0.00 H new ATOM 0 HD21 LEU A 32 9.513 -1.331 -3.865 1.00 0.00 H new ATOM 0 HD22 LEU A 32 9.453 -0.690 -2.206 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.953 -0.858 -3.149 1.00 0.00 H new ATOM 490 N SER A 33 9.722 4.005 -0.762 1.00 0.00 N ATOM 491 CA SER A 33 10.776 4.961 -0.435 1.00 0.00 C ATOM 492 C SER A 33 11.230 4.811 1.032 1.00 0.00 C ATOM 493 O SER A 33 12.235 5.403 1.450 1.00 0.00 O ATOM 494 CB SER A 33 10.315 6.393 -0.723 1.00 0.00 C ATOM 495 OG SER A 33 11.372 7.335 -0.546 1.00 0.00 O ATOM 0 H SER A 33 8.782 4.398 -0.807 1.00 0.00 H new ATOM 0 HA SER A 33 11.635 4.745 -1.070 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.939 6.456 -1.744 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.486 6.648 -0.062 1.00 0.00 H new ATOM 0 HG SER A 33 11.991 7.007 0.139 1.00 0.00 H new ATOM 501 N ARG A 34 10.479 4.050 1.805 1.00 0.00 N ATOM 502 CA ARG A 34 10.820 3.762 3.184 1.00 0.00 C ATOM 503 C ARG A 34 11.123 2.285 3.342 1.00 0.00 C ATOM 504 O ARG A 34 11.200 1.767 4.450 1.00 0.00 O ATOM 505 CB ARG A 34 9.691 4.195 4.128 1.00 0.00 C ATOM 506 CG ARG A 34 9.483 5.704 4.180 1.00 0.00 C ATOM 507 CD ARG A 34 8.282 6.094 5.026 1.00 0.00 C ATOM 508 NE ARG A 34 8.363 5.587 6.403 1.00 0.00 N ATOM 509 CZ ARG A 34 7.911 6.223 7.499 1.00 0.00 C ATOM 510 NH1 ARG A 34 7.384 7.451 7.408 1.00 0.00 N ATOM 511 NH2 ARG A 34 7.998 5.629 8.682 1.00 0.00 N ATOM 0 H ARG A 34 9.612 3.613 1.492 1.00 0.00 H new ATOM 0 HA ARG A 34 11.710 4.331 3.452 1.00 0.00 H new ATOM 0 HB2 ARG A 34 8.762 3.719 3.812 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.909 3.832 5.132 1.00 0.00 H new ATOM 0 HG2 ARG A 34 10.378 6.178 4.584 1.00 0.00 H new ATOM 0 HG3 ARG A 34 9.350 6.085 3.167 1.00 0.00 H new ATOM 0 HD2 ARG A 34 8.197 7.180 5.049 1.00 0.00 H new ATOM 0 HD3 ARG A 34 7.375 5.713 4.557 1.00 0.00 H new ATOM 0 HE ARG A 34 8.799 4.675 6.539 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.322 7.914 6.501 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.044 7.924 8.246 1.00 0.00 H new ATOM 0 HH21 ARG A 34 8.405 4.697 8.756 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.658 6.105 9.518 1.00 0.00 H new ATOM 525 N GLY A 35 11.345 1.632 2.237 1.00 0.00 N ATOM 526 CA GLY A 35 11.627 0.228 2.243 1.00 0.00 C ATOM 527 C GLY A 35 11.527 -0.334 0.856 1.00 0.00 C ATOM 528 O GLY A 35 10.487 -0.899 0.465 1.00 0.00 O ATOM 0 H GLY A 35 11.335 2.058 1.310 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.627 0.054 2.641 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.927 -0.287 2.902 1.00 0.00 H new ATOM 532 N ALA A 36 12.577 -0.160 0.095 1.00 0.00 N ATOM 533 CA ALA A 36 12.599 -0.592 -1.272 1.00 0.00 C ATOM 534 C ALA A 36 12.699 -2.092 -1.370 1.00 0.00 C ATOM 535 O ALA A 36 13.760 -2.677 -1.169 1.00 0.00 O ATOM 536 CB ALA A 36 13.717 0.085 -2.047 1.00 0.00 C ATOM 0 H ALA A 36 13.439 0.286 0.409 1.00 0.00 H new ATOM 0 HA ALA A 36 11.654 -0.293 -1.726 1.00 0.00 H new ATOM 0 HB1 ALA A 36 13.707 -0.264 -3.080 1.00 0.00 H new ATOM 0 HB2 ALA A 36 13.571 1.165 -2.027 1.00 0.00 H new ATOM 0 HB3 ALA A 36 14.676 -0.160 -1.591 1.00 0.00 H new ATOM 542 N ARG A 37 11.579 -2.707 -1.661 1.00 0.00 N ATOM 543 CA ARG A 37 11.493 -4.148 -1.839 1.00 0.00 C ATOM 544 C ARG A 37 12.110 -4.530 -3.200 1.00 0.00 C ATOM 545 O ARG A 37 12.409 -5.697 -3.476 1.00 0.00 O ATOM 546 CB ARG A 37 10.013 -4.575 -1.719 1.00 0.00 C ATOM 547 CG ARG A 37 9.748 -6.075 -1.740 1.00 0.00 C ATOM 548 CD ARG A 37 8.284 -6.368 -1.424 1.00 0.00 C ATOM 549 NE ARG A 37 7.993 -7.809 -1.384 1.00 0.00 N ATOM 550 CZ ARG A 37 7.414 -8.462 -0.349 1.00 0.00 C ATOM 551 NH1 ARG A 37 7.111 -7.817 0.781 1.00 0.00 N ATOM 552 NH2 ARG A 37 7.145 -9.760 -0.458 1.00 0.00 N ATOM 0 H ARG A 37 10.690 -2.223 -1.783 1.00 0.00 H new ATOM 0 HA ARG A 37 12.056 -4.675 -1.069 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.612 -4.168 -0.791 1.00 0.00 H new ATOM 0 HB3 ARG A 37 9.455 -4.116 -2.535 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.002 -6.481 -2.719 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.389 -6.573 -1.013 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.027 -5.922 -0.463 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.652 -5.894 -2.175 1.00 0.00 H new ATOM 0 HE ARG A 37 8.248 -8.361 -2.203 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.316 -6.822 0.871 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.675 -8.320 1.554 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.375 -10.258 -1.318 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.709 -10.257 0.318 1.00 0.00 H new ATOM 566 N ARG A 38 12.329 -3.520 -4.014 1.00 0.00 N ATOM 567 CA ARG A 38 12.940 -3.653 -5.303 1.00 0.00 C ATOM 568 C ARG A 38 14.151 -2.714 -5.331 1.00 0.00 C ATOM 569 O ARG A 38 13.985 -1.509 -5.611 1.00 0.00 O ATOM 570 CB ARG A 38 11.925 -3.291 -6.403 1.00 0.00 C ATOM 571 CG ARG A 38 12.430 -3.432 -7.842 1.00 0.00 C ATOM 572 CD ARG A 38 12.808 -4.869 -8.189 1.00 0.00 C ATOM 573 NE ARG A 38 13.182 -5.007 -9.609 1.00 0.00 N ATOM 574 CZ ARG A 38 13.524 -6.160 -10.216 1.00 0.00 C ATOM 575 NH1 ARG A 38 13.589 -7.298 -9.522 1.00 0.00 N ATOM 576 NH2 ARG A 38 13.793 -6.172 -11.516 1.00 0.00 N ATOM 577 OXT ARG A 38 15.273 -3.165 -5.030 1.00 0.00 O ATOM 0 H ARG A 38 12.077 -2.559 -3.783 1.00 0.00 H new ATOM 0 HA ARG A 38 13.262 -4.678 -5.485 1.00 0.00 H new ATOM 0 HB2 ARG A 38 11.045 -3.923 -6.282 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.602 -2.261 -6.250 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.659 -3.086 -8.530 1.00 0.00 H new ATOM 0 HG3 ARG A 38 13.297 -2.787 -7.985 1.00 0.00 H new ATOM 0 HD2 ARG A 38 13.640 -5.188 -7.561 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.970 -5.529 -7.968 1.00 0.00 H new ATOM 0 HE ARG A 38 13.182 -4.160 -10.178 1.00 0.00 H new ATOM 0 HH11 ARG A 38 13.379 -7.299 -8.524 1.00 0.00 H new ATOM 0 HH12 ARG A 38 13.849 -8.166 -9.990 1.00 0.00 H new ATOM 0 HH21 ARG A 38 13.741 -5.308 -12.056 1.00 0.00 H new ATOM 0 HH22 ARG A 38 14.052 -7.045 -11.975 1.00 0.00 H new TER 591 ARG A 38 HETATM 592 ZN ZN A 101 2.951 -1.414 1.853 1.00 0.00 ZN