USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 301 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 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 11 HIS : no HD1:sc= -6.03! C(o=-13!,f=-14!) USER MOD Set 1.2: A 23 HIS : no HD1:sc= -7.25! C(o=-13!,f=-16!) USER MOD Set 2.1: A 5 SER OG : rot 180:sc= -0.0832 USER MOD Set 2.2: A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -140:sc= 0.0325 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.119 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0579) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -167:sc= 0.0896 (180deg=0.0832) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= -0.0522 USER MOD Single : A 25 GLN : amide:sc= -0.167 K(o=-0.17,f=-2!) USER MOD Single : A 30 GLN : amide:sc= -0.372 K(o=-0.37,f=-1.7!) USER MOD Single : A 34 THR OG1 : rot 45:sc= 0.161 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.998 -10.646 -11.303 1.00 0.00 N ATOM 2 CA GLY A 1 19.959 -11.272 -9.994 1.00 0.00 C ATOM 3 C GLY A 1 18.968 -12.417 -9.929 1.00 0.00 C ATOM 4 O GLY A 1 18.656 -13.036 -10.946 1.00 0.00 O ATOM 0 H1 GLY A 1 20.982 -10.418 -11.549 1.00 0.00 H new ATOM 0 H2 GLY A 1 19.606 -11.299 -12.012 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.434 -9.773 -11.287 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.953 -11.641 -9.741 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.696 -10.525 -9.245 1.00 0.00 H new ATOM 8 N SER A 2 18.473 -12.701 -8.728 1.00 0.00 N ATOM 9 CA SER A 2 17.515 -13.783 -8.533 1.00 0.00 C ATOM 10 C SER A 2 16.378 -13.692 -9.546 1.00 0.00 C ATOM 11 O SER A 2 16.214 -12.676 -10.221 1.00 0.00 O ATOM 12 CB SER A 2 16.951 -13.743 -7.111 1.00 0.00 C ATOM 13 OG SER A 2 16.126 -14.866 -6.858 1.00 0.00 O ATOM 0 H SER A 2 18.720 -12.197 -7.876 1.00 0.00 H new ATOM 0 HA SER A 2 18.037 -14.728 -8.683 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.770 -13.720 -6.392 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.377 -12.827 -6.970 1.00 0.00 H new ATOM 0 HG SER A 2 15.780 -14.818 -5.943 1.00 0.00 H new ATOM 19 N SER A 3 15.596 -14.762 -9.646 1.00 0.00 N ATOM 20 CA SER A 3 14.476 -14.806 -10.579 1.00 0.00 C ATOM 21 C SER A 3 13.182 -15.170 -9.858 1.00 0.00 C ATOM 22 O SER A 3 13.200 -15.844 -8.828 1.00 0.00 O ATOM 23 CB SER A 3 14.754 -15.815 -11.694 1.00 0.00 C ATOM 24 OG SER A 3 14.881 -17.128 -11.174 1.00 0.00 O ATOM 0 H SER A 3 15.717 -15.610 -9.092 1.00 0.00 H new ATOM 0 HA SER A 3 14.360 -13.814 -11.017 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.945 -15.786 -12.424 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.668 -15.539 -12.219 1.00 0.00 H new ATOM 0 HG SER A 3 15.057 -17.755 -11.907 1.00 0.00 H new ATOM 30 N GLY A 4 12.058 -14.720 -10.407 1.00 0.00 N ATOM 31 CA GLY A 4 10.770 -15.007 -9.804 1.00 0.00 C ATOM 32 C GLY A 4 10.014 -16.094 -10.542 1.00 0.00 C ATOM 33 O GLY A 4 9.630 -15.917 -11.698 1.00 0.00 O ATOM 0 H GLY A 4 12.017 -14.161 -11.259 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.917 -15.311 -8.767 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.169 -14.098 -9.788 1.00 0.00 H new ATOM 37 N SER A 5 9.801 -17.223 -9.874 1.00 0.00 N ATOM 38 CA SER A 5 9.091 -18.346 -10.476 1.00 0.00 C ATOM 39 C SER A 5 7.584 -18.110 -10.453 1.00 0.00 C ATOM 40 O SER A 5 6.929 -18.108 -11.495 1.00 0.00 O ATOM 41 CB SER A 5 9.427 -19.644 -9.740 1.00 0.00 C ATOM 42 OG SER A 5 9.196 -19.515 -8.348 1.00 0.00 O ATOM 0 H SER A 5 10.110 -17.385 -8.915 1.00 0.00 H new ATOM 0 HA SER A 5 9.412 -18.433 -11.514 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.822 -20.459 -10.138 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.470 -19.906 -9.916 1.00 0.00 H new ATOM 0 HG SER A 5 9.417 -20.358 -7.900 1.00 0.00 H new ATOM 48 N SER A 6 7.041 -17.912 -9.256 1.00 0.00 N ATOM 49 CA SER A 6 5.610 -17.680 -9.095 1.00 0.00 C ATOM 50 C SER A 6 5.282 -16.197 -9.238 1.00 0.00 C ATOM 51 O SER A 6 6.174 -15.364 -9.392 1.00 0.00 O ATOM 52 CB SER A 6 5.140 -18.189 -7.731 1.00 0.00 C ATOM 53 OG SER A 6 5.482 -19.552 -7.550 1.00 0.00 O ATOM 0 H SER A 6 7.570 -17.908 -8.384 1.00 0.00 H new ATOM 0 HA SER A 6 5.087 -18.228 -9.879 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.591 -17.589 -6.940 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.060 -18.067 -7.646 1.00 0.00 H new ATOM 0 HG SER A 6 5.172 -19.853 -6.670 1.00 0.00 H new ATOM 59 N GLY A 7 3.993 -15.875 -9.185 1.00 0.00 N ATOM 60 CA GLY A 7 3.567 -14.493 -9.310 1.00 0.00 C ATOM 61 C GLY A 7 2.197 -14.251 -8.710 1.00 0.00 C ATOM 62 O GLY A 7 1.227 -14.028 -9.433 1.00 0.00 O ATOM 0 H GLY A 7 3.236 -16.547 -9.058 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.294 -13.846 -8.819 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.553 -14.215 -10.364 1.00 0.00 H new ATOM 66 N GLU A 8 2.116 -14.298 -7.384 1.00 0.00 N ATOM 67 CA GLU A 8 0.852 -14.085 -6.688 1.00 0.00 C ATOM 68 C GLU A 8 0.261 -12.723 -7.039 1.00 0.00 C ATOM 69 O GLU A 8 0.871 -11.936 -7.763 1.00 0.00 O ATOM 70 CB GLU A 8 1.054 -14.191 -5.175 1.00 0.00 C ATOM 71 CG GLU A 8 1.634 -15.523 -4.730 1.00 0.00 C ATOM 72 CD GLU A 8 2.456 -15.406 -3.461 1.00 0.00 C ATOM 73 OE1 GLU A 8 1.876 -15.080 -2.405 1.00 0.00 O ATOM 74 OE2 GLU A 8 3.681 -15.641 -3.525 1.00 0.00 O ATOM 0 H GLU A 8 2.910 -14.482 -6.770 1.00 0.00 H new ATOM 0 HA GLU A 8 0.154 -14.858 -7.009 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.716 -13.389 -4.848 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.097 -14.037 -4.677 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.823 -16.233 -4.569 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.258 -15.928 -5.527 1.00 0.00 H new ATOM 81 N LYS A 9 -0.933 -12.452 -6.523 1.00 0.00 N ATOM 82 CA LYS A 9 -1.609 -11.186 -6.780 1.00 0.00 C ATOM 83 C LYS A 9 -1.482 -10.249 -5.583 1.00 0.00 C ATOM 84 O LYS A 9 -2.330 -10.248 -4.689 1.00 0.00 O ATOM 85 CB LYS A 9 -3.086 -11.429 -7.097 1.00 0.00 C ATOM 86 CG LYS A 9 -3.779 -12.347 -6.105 1.00 0.00 C ATOM 87 CD LYS A 9 -5.257 -12.019 -5.978 1.00 0.00 C ATOM 88 CE LYS A 9 -6.015 -13.127 -5.264 1.00 0.00 C ATOM 89 NZ LYS A 9 -6.208 -14.318 -6.137 1.00 0.00 N ATOM 0 H LYS A 9 -1.453 -13.093 -5.924 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.132 -10.715 -7.640 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.607 -10.472 -7.118 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.169 -11.859 -8.095 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.662 -13.383 -6.424 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.301 -12.257 -5.130 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.377 -11.084 -5.431 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.683 -11.866 -6.969 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.471 -13.419 -4.366 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.986 -12.753 -4.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.882 -14.971 -5.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.581 -14.015 -7.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.297 -14.800 -6.273 1.00 0.00 H new ATOM 103 N LEU A 10 -0.420 -9.451 -5.572 1.00 0.00 N ATOM 104 CA LEU A 10 -0.184 -8.507 -4.486 1.00 0.00 C ATOM 105 C LEU A 10 -0.115 -7.077 -5.012 1.00 0.00 C ATOM 106 O LEU A 10 0.577 -6.797 -5.992 1.00 0.00 O ATOM 107 CB LEU A 10 1.113 -8.856 -3.754 1.00 0.00 C ATOM 108 CG LEU A 10 2.369 -8.953 -4.622 1.00 0.00 C ATOM 109 CD1 LEU A 10 3.602 -8.560 -3.823 1.00 0.00 C ATOM 110 CD2 LEU A 10 2.521 -10.358 -5.185 1.00 0.00 C ATOM 0 H LEU A 10 0.291 -9.439 -6.303 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.019 -8.578 -3.789 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.285 -8.104 -2.984 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.974 -9.809 -3.244 1.00 0.00 H new ATOM 0 HG LEU A 10 2.266 -8.259 -5.456 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.486 -8.635 -4.457 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.495 -7.534 -3.470 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.710 -9.228 -2.969 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.420 -10.408 -5.800 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.602 -11.072 -4.365 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.651 -10.602 -5.794 1.00 0.00 H new ATOM 122 N HIS A 11 -0.835 -6.174 -4.354 1.00 0.00 N ATOM 123 CA HIS A 11 -0.854 -4.771 -4.754 1.00 0.00 C ATOM 124 C HIS A 11 -0.009 -3.925 -3.806 1.00 0.00 C ATOM 125 O HIS A 11 -0.372 -3.726 -2.648 1.00 0.00 O ATOM 126 CB HIS A 11 -2.289 -4.246 -4.783 1.00 0.00 C ATOM 127 CG HIS A 11 -2.978 -4.457 -6.097 1.00 0.00 C ATOM 128 ND1 HIS A 11 -3.640 -3.452 -6.769 1.00 0.00 N ATOM 129 CD2 HIS A 11 -3.103 -5.566 -6.862 1.00 0.00 C ATOM 130 CE1 HIS A 11 -4.144 -3.934 -7.891 1.00 0.00 C ATOM 131 NE2 HIS A 11 -3.832 -5.215 -7.972 1.00 0.00 N ATOM 0 H HIS A 11 -1.413 -6.389 -3.541 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.429 -4.698 -5.755 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.863 -4.738 -3.998 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.282 -3.181 -4.553 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -2.704 -6.545 -6.641 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.714 -3.376 -8.619 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.090 -5.841 -8.734 1.00 0.00 H new ATOM 139 N GLU A 12 1.119 -3.431 -4.307 1.00 0.00 N ATOM 140 CA GLU A 12 2.015 -2.608 -3.504 1.00 0.00 C ATOM 141 C GLU A 12 1.695 -1.126 -3.679 1.00 0.00 C ATOM 142 O GLU A 12 1.094 -0.722 -4.674 1.00 0.00 O ATOM 143 CB GLU A 12 3.471 -2.876 -3.888 1.00 0.00 C ATOM 144 CG GLU A 12 3.936 -2.088 -5.101 1.00 0.00 C ATOM 145 CD GLU A 12 5.297 -2.533 -5.599 1.00 0.00 C ATOM 146 OE1 GLU A 12 5.658 -3.706 -5.373 1.00 0.00 O ATOM 147 OE2 GLU A 12 6.002 -1.706 -6.216 1.00 0.00 O ATOM 0 H GLU A 12 1.434 -3.587 -5.265 1.00 0.00 H new ATOM 0 HA GLU A 12 1.869 -2.872 -2.457 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.112 -2.634 -3.040 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.595 -3.940 -4.087 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.206 -2.198 -5.903 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.974 -1.028 -4.848 1.00 0.00 H new ATOM 154 N CYS A 13 2.102 -0.320 -2.703 1.00 0.00 N ATOM 155 CA CYS A 13 1.859 1.117 -2.747 1.00 0.00 C ATOM 156 C CYS A 13 2.795 1.796 -3.743 1.00 0.00 C ATOM 157 O CYS A 13 3.673 1.156 -4.322 1.00 0.00 O ATOM 158 CB CYS A 13 2.045 1.729 -1.357 1.00 0.00 C ATOM 159 SG CYS A 13 1.098 3.262 -1.088 1.00 0.00 S ATOM 0 H CYS A 13 2.601 -0.638 -1.872 1.00 0.00 H new ATOM 0 HA CYS A 13 0.831 1.277 -3.073 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.750 0.996 -0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.104 1.936 -1.202 1.00 0.00 H new ATOM 164 N SER A 14 2.601 3.097 -3.936 1.00 0.00 N ATOM 165 CA SER A 14 3.425 3.863 -4.864 1.00 0.00 C ATOM 166 C SER A 14 4.329 4.836 -4.112 1.00 0.00 C ATOM 167 O SER A 14 5.406 5.192 -4.588 1.00 0.00 O ATOM 168 CB SER A 14 2.542 4.629 -5.850 1.00 0.00 C ATOM 169 OG SER A 14 3.285 5.621 -6.536 1.00 0.00 O ATOM 0 H SER A 14 1.881 3.642 -3.462 1.00 0.00 H new ATOM 0 HA SER A 14 4.052 3.164 -5.416 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.107 3.934 -6.569 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.714 5.095 -5.315 1.00 0.00 H new ATOM 0 HG SER A 14 2.698 6.095 -7.161 1.00 0.00 H new ATOM 175 N GLU A 15 3.881 5.260 -2.934 1.00 0.00 N ATOM 176 CA GLU A 15 4.649 6.192 -2.117 1.00 0.00 C ATOM 177 C GLU A 15 5.603 5.444 -1.189 1.00 0.00 C ATOM 178 O GLU A 15 6.787 5.770 -1.103 1.00 0.00 O ATOM 179 CB GLU A 15 3.710 7.077 -1.295 1.00 0.00 C ATOM 180 CG GLU A 15 3.146 8.253 -2.074 1.00 0.00 C ATOM 181 CD GLU A 15 4.228 9.123 -2.683 1.00 0.00 C ATOM 182 OE1 GLU A 15 4.633 8.848 -3.832 1.00 0.00 O ATOM 183 OE2 GLU A 15 4.670 10.079 -2.011 1.00 0.00 O ATOM 0 H GLU A 15 2.992 4.973 -2.525 1.00 0.00 H new ATOM 0 HA GLU A 15 5.238 6.821 -2.785 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.885 6.470 -0.922 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.248 7.453 -0.425 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.496 7.881 -2.866 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.527 8.859 -1.412 1.00 0.00 H new ATOM 190 N CYS A 16 5.077 4.439 -0.496 1.00 0.00 N ATOM 191 CA CYS A 16 5.879 3.644 0.426 1.00 0.00 C ATOM 192 C CYS A 16 6.274 2.312 -0.205 1.00 0.00 C ATOM 193 O CYS A 16 7.189 1.637 0.267 1.00 0.00 O ATOM 194 CB CYS A 16 5.107 3.397 1.724 1.00 0.00 C ATOM 195 SG CYS A 16 3.656 2.313 1.531 1.00 0.00 S ATOM 0 H CYS A 16 4.099 4.156 -0.556 1.00 0.00 H new ATOM 0 HA CYS A 16 6.788 4.202 0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.782 2.956 2.457 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.780 4.355 2.128 1.00 0.00 H new ATOM 200 N ARG A 17 5.578 1.941 -1.274 1.00 0.00 N ATOM 201 CA ARG A 17 5.855 0.690 -1.970 1.00 0.00 C ATOM 202 C ARG A 17 5.664 -0.503 -1.039 1.00 0.00 C ATOM 203 O ARG A 17 6.478 -1.426 -1.019 1.00 0.00 O ATOM 204 CB ARG A 17 7.281 0.695 -2.524 1.00 0.00 C ATOM 205 CG ARG A 17 7.542 1.809 -3.524 1.00 0.00 C ATOM 206 CD ARG A 17 6.721 1.625 -4.791 1.00 0.00 C ATOM 207 NE ARG A 17 7.362 2.234 -5.953 1.00 0.00 N ATOM 208 CZ ARG A 17 8.327 1.647 -6.652 1.00 0.00 C ATOM 209 NH1 ARG A 17 8.759 0.442 -6.309 1.00 0.00 N ATOM 210 NH2 ARG A 17 8.861 2.266 -7.697 1.00 0.00 N ATOM 0 H ARG A 17 4.818 2.489 -1.677 1.00 0.00 H new ATOM 0 HA ARG A 17 5.151 0.600 -2.798 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.983 0.790 -1.696 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.479 -0.264 -3.002 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.302 2.770 -3.070 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.602 1.832 -3.776 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.573 0.561 -4.975 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.734 2.065 -4.650 1.00 0.00 H new ATOM 0 HE ARG A 17 7.052 3.161 -6.244 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.350 -0.037 -5.507 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.500 -0.006 -6.848 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.531 3.193 -7.964 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.602 1.815 -8.233 1.00 0.00 H new ATOM 224 N LYS A 18 4.582 -0.478 -0.268 1.00 0.00 N ATOM 225 CA LYS A 18 4.281 -1.557 0.665 1.00 0.00 C ATOM 226 C LYS A 18 3.256 -2.519 0.073 1.00 0.00 C ATOM 227 O LYS A 18 2.218 -2.099 -0.439 1.00 0.00 O ATOM 228 CB LYS A 18 3.758 -0.987 1.986 1.00 0.00 C ATOM 229 CG LYS A 18 3.784 -1.983 3.131 1.00 0.00 C ATOM 230 CD LYS A 18 2.863 -1.556 4.263 1.00 0.00 C ATOM 231 CE LYS A 18 2.613 -2.695 5.238 1.00 0.00 C ATOM 232 NZ LYS A 18 1.515 -3.590 4.777 1.00 0.00 N ATOM 0 H LYS A 18 3.898 0.279 -0.271 1.00 0.00 H new ATOM 0 HA LYS A 18 5.203 -2.107 0.854 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.356 -0.117 2.259 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.735 -0.638 1.842 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.483 -2.965 2.767 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.803 -2.081 3.507 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.304 -0.712 4.793 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.914 -1.213 3.851 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.527 -3.276 5.360 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.362 -2.286 6.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.226 -4.215 5.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.703 -3.015 4.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.849 -4.166 3.978 1.00 0.00 H new ATOM 246 N THR A 19 3.553 -3.813 0.148 1.00 0.00 N ATOM 247 CA THR A 19 2.657 -4.834 -0.380 1.00 0.00 C ATOM 248 C THR A 19 1.526 -5.132 0.598 1.00 0.00 C ATOM 249 O THR A 19 1.669 -4.941 1.806 1.00 0.00 O ATOM 250 CB THR A 19 3.413 -6.141 -0.686 1.00 0.00 C ATOM 251 OG1 THR A 19 3.792 -6.785 0.535 1.00 0.00 O ATOM 252 CG2 THR A 19 4.651 -5.865 -1.525 1.00 0.00 C ATOM 0 H THR A 19 4.407 -4.178 0.569 1.00 0.00 H new ATOM 0 HA THR A 19 2.239 -4.439 -1.306 1.00 0.00 H new ATOM 0 HB THR A 19 2.749 -6.796 -1.250 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.270 -7.616 0.332 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.169 -6.802 -1.729 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.357 -5.401 -2.466 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.316 -5.194 -0.982 1.00 0.00 H new ATOM 260 N PHE A 20 0.401 -5.602 0.069 1.00 0.00 N ATOM 261 CA PHE A 20 -0.756 -5.926 0.896 1.00 0.00 C ATOM 262 C PHE A 20 -1.393 -7.238 0.449 1.00 0.00 C ATOM 263 O PHE A 20 -1.193 -7.685 -0.681 1.00 0.00 O ATOM 264 CB PHE A 20 -1.787 -4.798 0.832 1.00 0.00 C ATOM 265 CG PHE A 20 -1.298 -3.505 1.419 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.392 -2.714 0.730 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.743 -3.080 2.661 1.00 0.00 C ATOM 268 CE1 PHE A 20 0.060 -1.524 1.266 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.295 -1.890 3.202 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.391 -1.111 2.505 1.00 0.00 C ATOM 0 H PHE A 20 0.266 -5.767 -0.928 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.415 -6.040 1.925 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.068 -4.632 -0.208 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.688 -5.110 1.360 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.035 -3.032 -0.238 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.448 -3.685 3.212 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.765 -0.917 0.717 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.651 -1.569 4.170 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.038 -0.182 2.928 1.00 0.00 H new ATOM 280 N SER A 21 -2.160 -7.852 1.344 1.00 0.00 N ATOM 281 CA SER A 21 -2.824 -9.116 1.044 1.00 0.00 C ATOM 282 C SER A 21 -3.826 -8.946 -0.093 1.00 0.00 C ATOM 283 O SER A 21 -3.881 -9.761 -1.015 1.00 0.00 O ATOM 284 CB SER A 21 -3.533 -9.651 2.289 1.00 0.00 C ATOM 285 OG SER A 21 -2.636 -9.762 3.380 1.00 0.00 O ATOM 0 H SER A 21 -2.337 -7.495 2.283 1.00 0.00 H new ATOM 0 HA SER A 21 -2.065 -9.833 0.731 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.355 -8.987 2.556 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.969 -10.626 2.072 1.00 0.00 H new ATOM 0 HG SER A 21 -3.115 -10.104 4.164 1.00 0.00 H new ATOM 291 N PHE A 22 -4.619 -7.882 -0.021 1.00 0.00 N ATOM 292 CA PHE A 22 -5.621 -7.605 -1.043 1.00 0.00 C ATOM 293 C PHE A 22 -5.639 -6.122 -1.400 1.00 0.00 C ATOM 294 O PHE A 22 -5.303 -5.269 -0.577 1.00 0.00 O ATOM 295 CB PHE A 22 -7.006 -8.041 -0.561 1.00 0.00 C ATOM 296 CG PHE A 22 -7.088 -9.500 -0.213 1.00 0.00 C ATOM 297 CD1 PHE A 22 -6.978 -10.468 -1.199 1.00 0.00 C ATOM 298 CD2 PHE A 22 -7.275 -9.903 1.099 1.00 0.00 C ATOM 299 CE1 PHE A 22 -7.053 -11.811 -0.881 1.00 0.00 C ATOM 300 CE2 PHE A 22 -7.351 -11.245 1.423 1.00 0.00 C ATOM 301 CZ PHE A 22 -7.239 -12.200 0.431 1.00 0.00 C ATOM 0 H PHE A 22 -4.587 -7.198 0.735 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.359 -8.173 -1.936 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.280 -7.451 0.314 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.738 -7.819 -1.337 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.832 -10.170 -2.227 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.362 -9.160 1.878 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.966 -12.556 -1.658 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.498 -11.546 2.450 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.297 -13.249 0.681 1.00 0.00 H new ATOM 311 N HIS A 23 -6.032 -5.820 -2.634 1.00 0.00 N ATOM 312 CA HIS A 23 -6.093 -4.440 -3.101 1.00 0.00 C ATOM 313 C HIS A 23 -6.914 -3.579 -2.145 1.00 0.00 C ATOM 314 O HIS A 23 -6.451 -2.538 -1.679 1.00 0.00 O ATOM 315 CB HIS A 23 -6.696 -4.380 -4.505 1.00 0.00 C ATOM 316 CG HIS A 23 -6.405 -3.102 -5.228 1.00 0.00 C ATOM 317 ND1 HIS A 23 -6.278 -3.024 -6.599 1.00 0.00 N ATOM 318 CD2 HIS A 23 -6.218 -1.844 -4.763 1.00 0.00 C ATOM 319 CE1 HIS A 23 -6.023 -1.775 -6.946 1.00 0.00 C ATOM 320 NE2 HIS A 23 -5.982 -1.039 -5.850 1.00 0.00 N ATOM 0 H HIS A 23 -6.313 -6.513 -3.328 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.076 -4.048 -3.134 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.313 -5.215 -5.092 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.776 -4.509 -4.433 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -6.249 -1.532 -3.730 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.874 -1.417 -7.954 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.804 -0.035 -5.817 1.00 0.00 H new ATOM 328 N SER A 24 -8.134 -4.020 -1.858 1.00 0.00 N ATOM 329 CA SER A 24 -9.021 -3.288 -0.962 1.00 0.00 C ATOM 330 C SER A 24 -8.228 -2.607 0.150 1.00 0.00 C ATOM 331 O SER A 24 -8.356 -1.403 0.370 1.00 0.00 O ATOM 332 CB SER A 24 -10.062 -4.231 -0.357 1.00 0.00 C ATOM 333 OG SER A 24 -9.442 -5.337 0.276 1.00 0.00 O ATOM 0 H SER A 24 -8.531 -4.881 -2.233 1.00 0.00 H new ATOM 0 HA SER A 24 -9.532 -2.520 -1.544 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.672 -3.689 0.366 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.734 -4.585 -1.139 1.00 0.00 H new ATOM 0 HG SER A 24 -10.129 -5.924 0.656 1.00 0.00 H new ATOM 339 N GLN A 25 -7.409 -3.388 0.847 1.00 0.00 N ATOM 340 CA GLN A 25 -6.596 -2.861 1.937 1.00 0.00 C ATOM 341 C GLN A 25 -5.718 -1.711 1.454 1.00 0.00 C ATOM 342 O GLN A 25 -5.818 -0.589 1.950 1.00 0.00 O ATOM 343 CB GLN A 25 -5.725 -3.968 2.533 1.00 0.00 C ATOM 344 CG GLN A 25 -6.397 -4.728 3.665 1.00 0.00 C ATOM 345 CD GLN A 25 -6.162 -4.087 5.018 1.00 0.00 C ATOM 346 OE1 GLN A 25 -5.222 -3.312 5.196 1.00 0.00 O ATOM 347 NE2 GLN A 25 -7.017 -4.407 5.982 1.00 0.00 N ATOM 0 H GLN A 25 -7.291 -4.387 0.677 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.267 -2.483 2.708 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.455 -4.671 1.745 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.797 -3.530 2.901 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.469 -4.783 3.475 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.023 -5.752 3.682 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.782 -5.054 5.791 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -6.909 -4.006 6.914 1.00 0.00 H new ATOM 356 N LEU A 26 -4.857 -1.998 0.484 1.00 0.00 N ATOM 357 CA LEU A 26 -3.960 -0.988 -0.066 1.00 0.00 C ATOM 358 C LEU A 26 -4.644 0.374 -0.125 1.00 0.00 C ATOM 359 O LEU A 26 -4.253 1.308 0.576 1.00 0.00 O ATOM 360 CB LEU A 26 -3.494 -1.398 -1.464 1.00 0.00 C ATOM 361 CG LEU A 26 -2.939 -0.277 -2.343 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.682 0.314 -1.723 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.652 -0.791 -3.746 1.00 0.00 C ATOM 0 H LEU A 26 -4.761 -2.922 0.062 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.094 -0.911 0.591 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.726 -2.164 -1.359 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.334 -1.858 -1.984 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.690 0.510 -2.413 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.301 1.110 -2.362 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.918 0.720 -0.739 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.925 -0.464 -1.623 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.258 0.021 -4.357 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.919 -1.596 -3.696 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.573 -1.166 -4.192 1.00 0.00 H new ATOM 375 N VAL A 27 -5.670 0.479 -0.964 1.00 0.00 N ATOM 376 CA VAL A 27 -6.411 1.726 -1.112 1.00 0.00 C ATOM 377 C VAL A 27 -6.582 2.427 0.232 1.00 0.00 C ATOM 378 O VAL A 27 -6.430 3.644 0.332 1.00 0.00 O ATOM 379 CB VAL A 27 -7.800 1.483 -1.732 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.474 2.805 -2.068 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.684 0.605 -2.968 1.00 0.00 C ATOM 0 H VAL A 27 -6.007 -0.284 -1.551 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.830 2.362 -1.779 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.419 0.963 -1.001 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.454 2.613 -2.505 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.591 3.395 -1.159 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.860 3.355 -2.781 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.674 0.443 -3.394 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.048 1.096 -3.705 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.246 -0.355 -2.693 1.00 0.00 H new ATOM 391 N ILE A 28 -6.898 1.649 1.262 1.00 0.00 N ATOM 392 CA ILE A 28 -7.088 2.195 2.600 1.00 0.00 C ATOM 393 C ILE A 28 -5.791 2.788 3.141 1.00 0.00 C ATOM 394 O ILE A 28 -5.796 3.845 3.773 1.00 0.00 O ATOM 395 CB ILE A 28 -7.596 1.121 3.580 1.00 0.00 C ATOM 396 CG1 ILE A 28 -8.887 0.490 3.055 1.00 0.00 C ATOM 397 CG2 ILE A 28 -7.817 1.723 4.959 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.203 -0.850 3.680 1.00 0.00 C ATOM 0 H ILE A 28 -7.028 0.639 1.196 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.838 2.982 2.516 1.00 0.00 H new ATOM 0 HB ILE A 28 -6.840 0.340 3.663 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.717 1.172 3.240 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.809 0.368 1.975 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.176 0.951 5.640 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -6.877 2.129 5.334 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.556 2.521 4.893 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.131 -1.237 3.260 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.392 -1.548 3.473 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.314 -0.732 4.758 1.00 0.00 H new ATOM 410 N HIS A 29 -4.682 2.102 2.887 1.00 0.00 N ATOM 411 CA HIS A 29 -3.376 2.562 3.346 1.00 0.00 C ATOM 412 C HIS A 29 -3.018 3.902 2.710 1.00 0.00 C ATOM 413 O HIS A 29 -2.802 4.892 3.409 1.00 0.00 O ATOM 414 CB HIS A 29 -2.302 1.525 3.017 1.00 0.00 C ATOM 415 CG HIS A 29 -0.909 2.073 3.053 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.143 2.109 4.200 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.142 2.609 2.074 1.00 0.00 C ATOM 418 CE1 HIS A 29 1.033 2.644 3.925 1.00 0.00 C ATOM 419 NE2 HIS A 29 1.059 2.956 2.642 1.00 0.00 N ATOM 0 H HIS A 29 -4.661 1.225 2.366 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.424 2.694 4.427 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.377 0.699 3.725 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.497 1.114 2.026 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.439 1.775 5.117 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.423 2.739 1.039 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.837 2.800 4.630 1.00 0.00 H new ATOM 427 N GLN A 30 -2.956 3.924 1.383 1.00 0.00 N ATOM 428 CA GLN A 30 -2.623 5.143 0.655 1.00 0.00 C ATOM 429 C GLN A 30 -3.176 6.372 1.368 1.00 0.00 C ATOM 430 O GLN A 30 -2.576 7.446 1.330 1.00 0.00 O ATOM 431 CB GLN A 30 -3.172 5.076 -0.772 1.00 0.00 C ATOM 432 CG GLN A 30 -2.529 3.991 -1.621 1.00 0.00 C ATOM 433 CD GLN A 30 -3.314 3.696 -2.883 1.00 0.00 C ATOM 434 OE1 GLN A 30 -4.439 4.167 -3.053 1.00 0.00 O ATOM 435 NE2 GLN A 30 -2.724 2.912 -3.778 1.00 0.00 N ATOM 0 H GLN A 30 -3.132 3.113 0.790 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.537 5.227 0.616 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.248 4.904 -0.731 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.022 6.041 -1.256 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.518 4.297 -1.890 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.440 3.079 -1.031 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.790 2.543 -3.596 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.204 2.679 -4.647 1.00 0.00 H new ATOM 444 N ARG A 31 -4.324 6.207 2.017 1.00 0.00 N ATOM 445 CA ARG A 31 -4.958 7.304 2.738 1.00 0.00 C ATOM 446 C ARG A 31 -3.972 7.970 3.693 1.00 0.00 C ATOM 447 O ARG A 31 -3.736 9.176 3.616 1.00 0.00 O ATOM 448 CB ARG A 31 -6.174 6.796 3.515 1.00 0.00 C ATOM 449 CG ARG A 31 -7.238 6.161 2.635 1.00 0.00 C ATOM 450 CD ARG A 31 -8.480 5.801 3.435 1.00 0.00 C ATOM 451 NE ARG A 31 -9.318 6.967 3.700 1.00 0.00 N ATOM 452 CZ ARG A 31 -10.168 7.045 4.718 1.00 0.00 C ATOM 453 NH1 ARG A 31 -10.293 6.030 5.562 1.00 0.00 N ATOM 454 NH2 ARG A 31 -10.896 8.141 4.893 1.00 0.00 N ATOM 0 H ARG A 31 -4.834 5.324 2.058 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.285 8.044 2.008 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.843 6.066 4.254 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.617 7.627 4.064 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.507 6.849 1.833 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.835 5.265 2.164 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.059 5.055 2.890 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.183 5.346 4.380 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.247 7.765 3.069 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.736 5.186 5.431 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.947 6.093 6.343 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.803 8.924 4.246 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.548 8.200 5.675 1.00 0.00 H new ATOM 468 N ILE A 32 -3.400 7.176 4.592 1.00 0.00 N ATOM 469 CA ILE A 32 -2.440 7.689 5.561 1.00 0.00 C ATOM 470 C ILE A 32 -1.544 8.754 4.937 1.00 0.00 C ATOM 471 O ILE A 32 -1.099 9.681 5.614 1.00 0.00 O ATOM 472 CB ILE A 32 -1.558 6.562 6.130 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.483 6.164 5.117 1.00 0.00 C ATOM 474 CG2 ILE A 32 -2.412 5.360 6.505 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.522 5.173 5.659 1.00 0.00 C ATOM 0 H ILE A 32 -3.585 6.176 4.669 1.00 0.00 H new ATOM 0 HA ILE A 32 -3.017 8.133 6.372 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.064 6.927 7.030 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.965 5.736 4.238 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.044 7.060 4.788 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.775 4.572 6.906 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.143 5.654 7.258 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.931 4.992 5.620 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.253 4.937 4.886 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.031 5.605 6.520 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.007 4.261 5.962 1.00 0.00 H new ATOM 487 N HIS A 33 -1.284 8.615 3.641 1.00 0.00 N ATOM 488 CA HIS A 33 -0.444 9.567 2.924 1.00 0.00 C ATOM 489 C HIS A 33 -1.253 10.783 2.483 1.00 0.00 C ATOM 490 O HIS A 33 -0.885 11.924 2.766 1.00 0.00 O ATOM 491 CB HIS A 33 0.197 8.898 1.707 1.00 0.00 C ATOM 492 CG HIS A 33 1.074 7.735 2.056 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.152 7.834 2.909 1.00 0.00 N ATOM 494 CD2 HIS A 33 1.025 6.441 1.663 1.00 0.00 C ATOM 495 CE1 HIS A 33 2.731 6.652 3.024 1.00 0.00 C ATOM 496 NE2 HIS A 33 2.065 5.789 2.278 1.00 0.00 N ATOM 0 H HIS A 33 -1.643 7.853 3.066 1.00 0.00 H new ATOM 0 HA HIS A 33 0.341 9.902 3.602 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.589 8.560 1.032 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.786 9.637 1.165 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.456 8.687 3.378 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.302 6.003 0.991 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.600 6.429 3.625 1.00 0.00 H new ATOM 504 N THR A 34 -2.358 10.532 1.787 1.00 0.00 N ATOM 505 CA THR A 34 -3.218 11.605 1.305 1.00 0.00 C ATOM 506 C THR A 34 -3.907 12.319 2.462 1.00 0.00 C ATOM 507 O THR A 34 -5.021 11.967 2.847 1.00 0.00 O ATOM 508 CB THR A 34 -4.289 11.073 0.334 1.00 0.00 C ATOM 509 OG1 THR A 34 -5.096 10.086 0.987 1.00 0.00 O ATOM 510 CG2 THR A 34 -3.646 10.470 -0.905 1.00 0.00 C ATOM 0 H THR A 34 -2.678 9.594 1.545 1.00 0.00 H new ATOM 0 HA THR A 34 -2.577 12.311 0.776 1.00 0.00 H new ATOM 0 HB THR A 34 -4.916 11.910 0.027 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.337 10.401 1.883 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.423 10.101 -1.575 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.057 11.231 -1.416 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.997 9.644 -0.613 1.00 0.00 H new ATOM 518 N GLY A 35 -3.236 13.326 3.014 1.00 0.00 N ATOM 519 CA GLY A 35 -3.800 14.074 4.122 1.00 0.00 C ATOM 520 C GLY A 35 -2.747 14.834 4.904 1.00 0.00 C ATOM 521 O GLY A 35 -2.582 16.040 4.723 1.00 0.00 O ATOM 0 H GLY A 35 -2.312 13.637 2.713 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.543 14.775 3.742 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.321 13.389 4.791 1.00 0.00 H new ATOM 525 N GLU A 36 -2.034 14.128 5.775 1.00 0.00 N ATOM 526 CA GLU A 36 -0.994 14.745 6.589 1.00 0.00 C ATOM 527 C GLU A 36 0.185 13.794 6.779 1.00 0.00 C ATOM 528 O GLU A 36 0.099 12.611 6.454 1.00 0.00 O ATOM 529 CB GLU A 36 -1.557 15.155 7.951 1.00 0.00 C ATOM 530 CG GLU A 36 -2.332 16.462 7.921 1.00 0.00 C ATOM 531 CD GLU A 36 -1.469 17.643 7.523 1.00 0.00 C ATOM 532 OE1 GLU A 36 -0.755 18.177 8.398 1.00 0.00 O ATOM 533 OE2 GLU A 36 -1.508 18.034 6.338 1.00 0.00 O ATOM 0 H GLU A 36 -2.157 13.128 5.935 1.00 0.00 H new ATOM 0 HA GLU A 36 -0.641 15.634 6.067 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.210 14.363 8.318 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.736 15.246 8.662 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -3.163 16.372 7.221 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.763 16.647 8.905 1.00 0.00 H new ATOM 540 N ASN A 37 1.284 14.322 7.307 1.00 0.00 N ATOM 541 CA ASN A 37 2.481 13.522 7.539 1.00 0.00 C ATOM 542 C ASN A 37 2.669 13.244 9.027 1.00 0.00 C ATOM 543 O ASN A 37 3.385 13.957 9.731 1.00 0.00 O ATOM 544 CB ASN A 37 3.714 14.236 6.982 1.00 0.00 C ATOM 545 CG ASN A 37 3.473 14.812 5.600 1.00 0.00 C ATOM 546 OD1 ASN A 37 2.816 14.193 4.763 1.00 0.00 O ATOM 547 ND2 ASN A 37 4.006 16.003 5.354 1.00 0.00 N ATOM 0 H ASN A 37 1.371 15.300 7.582 1.00 0.00 H new ATOM 0 HA ASN A 37 2.357 12.570 7.022 1.00 0.00 H new ATOM 0 HB2 ASN A 37 4.004 15.038 7.661 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.548 13.536 6.940 1.00 0.00 H new ATOM 0 HD21 ASN A 37 3.878 16.440 4.441 1.00 0.00 H new ATOM 0 HD22 ASN A 37 4.543 16.480 6.078 1.00 0.00 H new ATOM 554 N PRO A 38 2.013 12.183 9.519 1.00 0.00 N ATOM 555 CA PRO A 38 2.093 11.786 10.928 1.00 0.00 C ATOM 556 C PRO A 38 3.465 11.231 11.297 1.00 0.00 C ATOM 557 O PRO A 38 3.731 10.042 11.124 1.00 0.00 O ATOM 558 CB PRO A 38 1.025 10.696 11.051 1.00 0.00 C ATOM 559 CG PRO A 38 0.891 10.140 9.675 1.00 0.00 C ATOM 560 CD PRO A 38 1.142 11.289 8.738 1.00 0.00 C ATOM 0 HA PRO A 38 1.938 12.631 11.599 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.325 9.926 11.762 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.080 11.106 11.406 1.00 0.00 H new ATOM 0 HG2 PRO A 38 1.608 9.336 9.507 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.102 9.719 9.519 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.626 10.959 7.819 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.214 11.783 8.450 1.00 0.00 H new ATOM 568 N SER A 39 4.332 12.100 11.806 1.00 0.00 N ATOM 569 CA SER A 39 5.678 11.697 12.196 1.00 0.00 C ATOM 570 C SER A 39 5.874 11.844 13.702 1.00 0.00 C ATOM 571 O SER A 39 5.525 12.868 14.288 1.00 0.00 O ATOM 572 CB SER A 39 6.720 12.534 11.451 1.00 0.00 C ATOM 573 OG SER A 39 6.508 13.919 11.663 1.00 0.00 O ATOM 0 H SER A 39 4.127 13.087 11.958 1.00 0.00 H new ATOM 0 HA SER A 39 5.808 10.648 11.931 1.00 0.00 H new ATOM 0 HB2 SER A 39 7.720 12.260 11.788 1.00 0.00 H new ATOM 0 HB3 SER A 39 6.672 12.315 10.384 1.00 0.00 H new ATOM 0 HG SER A 39 7.188 14.432 11.178 1.00 0.00 H new ATOM 579 N GLY A 40 6.436 10.811 14.323 1.00 0.00 N ATOM 580 CA GLY A 40 6.669 10.844 15.755 1.00 0.00 C ATOM 581 C GLY A 40 7.465 9.649 16.240 1.00 0.00 C ATOM 582 O GLY A 40 6.909 8.650 16.698 1.00 0.00 O ATOM 0 H GLY A 40 6.734 9.952 13.860 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.201 11.760 16.012 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.712 10.874 16.275 1.00 0.00 H new ATOM 586 N PRO A 41 8.799 9.742 16.141 1.00 0.00 N ATOM 587 CA PRO A 41 9.702 8.668 16.568 1.00 0.00 C ATOM 588 C PRO A 41 9.728 8.501 18.083 1.00 0.00 C ATOM 589 O PRO A 41 9.446 9.441 18.826 1.00 0.00 O ATOM 590 CB PRO A 41 11.069 9.130 16.057 1.00 0.00 C ATOM 591 CG PRO A 41 10.960 10.614 15.971 1.00 0.00 C ATOM 592 CD PRO A 41 9.530 10.903 15.606 1.00 0.00 C ATOM 0 HA PRO A 41 9.393 7.697 16.181 1.00 0.00 H new ATOM 0 HB2 PRO A 41 11.867 8.830 16.736 1.00 0.00 H new ATOM 0 HB3 PRO A 41 11.297 8.693 15.085 1.00 0.00 H new ATOM 0 HG2 PRO A 41 11.222 11.080 16.921 1.00 0.00 H new ATOM 0 HG3 PRO A 41 11.643 11.013 15.221 1.00 0.00 H new ATOM 0 HD2 PRO A 41 9.183 11.836 16.050 1.00 0.00 H new ATOM 0 HD3 PRO A 41 9.402 10.996 14.528 1.00 0.00 H new ATOM 600 N SER A 42 10.069 7.298 18.535 1.00 0.00 N ATOM 601 CA SER A 42 10.128 7.007 19.963 1.00 0.00 C ATOM 602 C SER A 42 11.102 7.946 20.669 1.00 0.00 C ATOM 603 O SER A 42 12.302 7.680 20.732 1.00 0.00 O ATOM 604 CB SER A 42 10.548 5.553 20.191 1.00 0.00 C ATOM 605 OG SER A 42 9.658 4.658 19.547 1.00 0.00 O ATOM 0 H SER A 42 10.308 6.510 17.933 1.00 0.00 H new ATOM 0 HA SER A 42 9.134 7.161 20.382 1.00 0.00 H new ATOM 0 HB2 SER A 42 11.559 5.400 19.814 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.571 5.341 21.260 1.00 0.00 H new ATOM 0 HG SER A 42 9.949 3.736 19.706 1.00 0.00 H new ATOM 611 N SER A 43 10.575 9.045 21.198 1.00 0.00 N ATOM 612 CA SER A 43 11.396 10.026 21.897 1.00 0.00 C ATOM 613 C SER A 43 11.647 9.597 23.339 1.00 0.00 C ATOM 614 O SER A 43 11.493 10.386 24.270 1.00 0.00 O ATOM 615 CB SER A 43 10.720 11.399 21.872 1.00 0.00 C ATOM 616 OG SER A 43 9.479 11.368 22.555 1.00 0.00 O ATOM 0 H SER A 43 9.583 9.279 21.156 1.00 0.00 H new ATOM 0 HA SER A 43 12.355 10.091 21.384 1.00 0.00 H new ATOM 0 HB2 SER A 43 11.374 12.139 22.333 1.00 0.00 H new ATOM 0 HB3 SER A 43 10.563 11.712 20.840 1.00 0.00 H new ATOM 0 HG SER A 43 9.068 12.257 22.527 1.00 0.00 H new ATOM 622 N GLY A 44 12.037 8.338 23.516 1.00 0.00 N ATOM 623 CA GLY A 44 12.304 7.824 24.846 1.00 0.00 C ATOM 624 C GLY A 44 11.447 6.620 25.185 1.00 0.00 C ATOM 625 O GLY A 44 10.741 6.652 26.193 1.00 0.00 O ATOM 0 H GLY A 44 12.173 7.665 22.761 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.356 7.550 24.922 1.00 0.00 H new ATOM 0 HA3 GLY A 44 12.126 8.611 25.579 1.00 0.00 H new TER 629 GLY A 44 HETATM 630 ZN ZN A 201 1.917 3.889 1.069 1.00 0.00 ZN