USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 294 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 28 HIS HE2 : A 28 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 9 LYS NZ :NH3+ -162:sc= 0.687 (180deg=0) USER MOD Set 1.2: A 20 SER OG : rot 180:sc= 0.61 USER MOD Single : A 1 GLY N :NH3+ -99:sc= 0.0323 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc=0.000507 USER MOD Single : A 3 SER OG : rot 180:sc= 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 10 GLN : amide:sc= 0.652 K(o=0.65,f=-0.041) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 176:sc= 1.11 (180deg=1.1) USER MOD Single : A 17 LYS NZ :NH3+ 132:sc= 1.41 (180deg=1.01) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot -149:sc= 0.246 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -173:sc= 0 (180deg=-0.0538) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.785 -18.849 -6.671 1.00 0.00 N ATOM 2 CA GLY A 1 -10.224 -17.722 -5.894 1.00 0.00 C ATOM 3 C GLY A 1 -10.822 -17.652 -4.496 1.00 0.00 C ATOM 4 O GLY A 1 -11.971 -18.047 -4.284 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.125 -19.652 -6.643 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.696 -19.135 -6.259 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.928 -18.553 -7.658 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.142 -17.832 -5.822 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.415 -16.786 -6.419 1.00 0.00 H new ATOM 10 N SER A 2 -10.053 -17.145 -3.528 1.00 0.00 N ATOM 11 CA SER A 2 -10.476 -16.964 -2.128 1.00 0.00 C ATOM 12 C SER A 2 -11.386 -15.740 -1.920 1.00 0.00 C ATOM 13 O SER A 2 -11.385 -14.792 -2.715 1.00 0.00 O ATOM 14 CB SER A 2 -9.244 -16.897 -1.212 1.00 0.00 C ATOM 15 OG SER A 2 -8.337 -15.890 -1.639 1.00 0.00 O ATOM 0 H SER A 2 -9.094 -16.840 -3.696 1.00 0.00 H new ATOM 0 HA SER A 2 -11.079 -17.832 -1.863 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.560 -16.695 -0.189 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.740 -17.864 -1.205 1.00 0.00 H new ATOM 0 HG SER A 2 -7.564 -15.869 -1.037 1.00 0.00 H new ATOM 21 N SER A 3 -12.178 -15.760 -0.844 1.00 0.00 N ATOM 22 CA SER A 3 -13.088 -14.675 -0.439 1.00 0.00 C ATOM 23 C SER A 3 -12.389 -13.567 0.371 1.00 0.00 C ATOM 24 O SER A 3 -11.286 -13.750 0.899 1.00 0.00 O ATOM 25 CB SER A 3 -14.280 -15.263 0.334 1.00 0.00 C ATOM 26 OG SER A 3 -13.842 -16.002 1.466 1.00 0.00 O ATOM 0 H SER A 3 -12.207 -16.556 -0.207 1.00 0.00 H new ATOM 0 HA SER A 3 -13.446 -14.193 -1.349 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.942 -14.458 0.655 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.861 -15.910 -0.324 1.00 0.00 H new ATOM 0 HG SER A 3 -14.619 -16.364 1.941 1.00 0.00 H new ATOM 32 N GLY A 4 -13.038 -12.402 0.481 1.00 0.00 N ATOM 33 CA GLY A 4 -12.559 -11.243 1.243 1.00 0.00 C ATOM 34 C GLY A 4 -13.609 -10.131 1.371 1.00 0.00 C ATOM 35 O GLY A 4 -14.642 -10.155 0.696 1.00 0.00 O ATOM 0 H GLY A 4 -13.937 -12.235 0.029 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.260 -11.569 2.239 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.669 -10.840 0.759 1.00 0.00 H new ATOM 39 N SER A 5 -13.352 -9.153 2.248 1.00 0.00 N ATOM 40 CA SER A 5 -14.295 -8.060 2.553 1.00 0.00 C ATOM 41 C SER A 5 -14.430 -7.042 1.405 1.00 0.00 C ATOM 42 O SER A 5 -15.533 -6.561 1.123 1.00 0.00 O ATOM 43 CB SER A 5 -13.856 -7.363 3.848 1.00 0.00 C ATOM 44 OG SER A 5 -14.843 -6.446 4.292 1.00 0.00 O ATOM 0 H SER A 5 -12.479 -9.094 2.772 1.00 0.00 H new ATOM 0 HA SER A 5 -15.283 -8.502 2.681 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.673 -8.108 4.622 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.915 -6.838 3.682 1.00 0.00 H new ATOM 0 HG SER A 5 -14.541 -6.016 5.119 1.00 0.00 H new ATOM 50 N SER A 6 -13.329 -6.749 0.704 1.00 0.00 N ATOM 51 CA SER A 6 -13.288 -5.870 -0.478 1.00 0.00 C ATOM 52 C SER A 6 -12.147 -6.242 -1.438 1.00 0.00 C ATOM 53 O SER A 6 -11.106 -6.762 -1.024 1.00 0.00 O ATOM 54 CB SER A 6 -13.187 -4.396 -0.054 1.00 0.00 C ATOM 55 OG SER A 6 -12.017 -4.143 0.709 1.00 0.00 O ATOM 0 H SER A 6 -12.413 -7.126 0.948 1.00 0.00 H new ATOM 0 HA SER A 6 -14.222 -6.014 -1.021 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.186 -3.763 -0.941 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.067 -4.125 0.530 1.00 0.00 H new ATOM 0 HG SER A 6 -11.987 -3.196 0.958 1.00 0.00 H new ATOM 61 N GLY A 7 -12.341 -5.984 -2.737 1.00 0.00 N ATOM 62 CA GLY A 7 -11.386 -6.330 -3.805 1.00 0.00 C ATOM 63 C GLY A 7 -10.270 -5.301 -4.051 1.00 0.00 C ATOM 64 O GLY A 7 -9.349 -5.573 -4.822 1.00 0.00 O ATOM 0 H GLY A 7 -13.180 -5.521 -3.085 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.926 -7.288 -3.562 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.940 -6.469 -4.733 1.00 0.00 H new ATOM 68 N ILE A 8 -10.338 -4.126 -3.412 1.00 0.00 N ATOM 69 CA ILE A 8 -9.445 -2.975 -3.656 1.00 0.00 C ATOM 70 C ILE A 8 -8.192 -2.930 -2.760 1.00 0.00 C ATOM 71 O ILE A 8 -7.388 -1.998 -2.873 1.00 0.00 O ATOM 72 CB ILE A 8 -10.245 -1.646 -3.648 1.00 0.00 C ATOM 73 CG1 ILE A 8 -11.132 -1.391 -2.408 1.00 0.00 C ATOM 74 CG2 ILE A 8 -11.140 -1.585 -4.900 1.00 0.00 C ATOM 75 CD1 ILE A 8 -10.384 -1.350 -1.072 1.00 0.00 C ATOM 0 H ILE A 8 -11.034 -3.940 -2.690 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.036 -3.117 -4.656 1.00 0.00 H new ATOM 0 HB ILE A 8 -9.482 -0.868 -3.629 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -11.655 -0.444 -2.543 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -11.892 -2.171 -2.358 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -11.704 -0.652 -4.899 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -10.518 -1.632 -5.794 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.831 -2.428 -4.894 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -11.092 -1.166 -0.264 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -9.884 -2.304 -0.906 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -9.643 -0.551 -1.094 1.00 0.00 H new ATOM 87 N LYS A 9 -8.002 -3.920 -1.878 1.00 0.00 N ATOM 88 CA LYS A 9 -6.880 -3.983 -0.921 1.00 0.00 C ATOM 89 C LYS A 9 -5.532 -4.245 -1.605 1.00 0.00 C ATOM 90 O LYS A 9 -5.471 -4.859 -2.673 1.00 0.00 O ATOM 91 CB LYS A 9 -7.172 -5.004 0.192 1.00 0.00 C ATOM 92 CG LYS A 9 -8.474 -4.669 0.938 1.00 0.00 C ATOM 93 CD LYS A 9 -8.516 -5.310 2.330 1.00 0.00 C ATOM 94 CE LYS A 9 -9.773 -4.840 3.072 1.00 0.00 C ATOM 95 NZ LYS A 9 -9.655 -5.069 4.535 1.00 0.00 N ATOM 0 H LYS A 9 -8.634 -4.717 -1.805 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.791 -2.999 -0.460 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.245 -6.002 -0.239 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.342 -5.022 0.898 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.570 -3.587 1.033 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.327 -5.014 0.353 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.518 -6.396 2.242 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.624 -5.037 2.895 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.936 -3.779 2.880 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.644 -5.371 2.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.599 -5.035 4.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.229 -6.002 4.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.054 -4.331 4.955 1.00 0.00 H new ATOM 109 N GLN A 10 -4.454 -3.763 -0.989 1.00 0.00 N ATOM 110 CA GLN A 10 -3.097 -3.701 -1.555 1.00 0.00 C ATOM 111 C GLN A 10 -2.044 -4.287 -0.595 1.00 0.00 C ATOM 112 O GLN A 10 -2.316 -4.488 0.591 1.00 0.00 O ATOM 113 CB GLN A 10 -2.755 -2.234 -1.888 1.00 0.00 C ATOM 114 CG GLN A 10 -3.767 -1.506 -2.791 1.00 0.00 C ATOM 115 CD GLN A 10 -3.943 -2.148 -4.168 1.00 0.00 C ATOM 116 OE1 GLN A 10 -3.003 -2.603 -4.809 1.00 0.00 O ATOM 117 NE2 GLN A 10 -5.150 -2.189 -4.691 1.00 0.00 N ATOM 0 H GLN A 10 -4.498 -3.388 -0.042 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.078 -4.306 -2.461 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.663 -1.680 -0.954 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.778 -2.208 -2.371 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.734 -1.478 -2.288 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.445 -0.473 -2.921 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.944 -1.815 -4.171 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.291 -2.595 -5.616 1.00 0.00 H new ATOM 126 N HIS A 11 -0.826 -4.535 -1.088 1.00 0.00 N ATOM 127 CA HIS A 11 0.335 -4.885 -0.257 1.00 0.00 C ATOM 128 C HIS A 11 1.622 -4.156 -0.686 1.00 0.00 C ATOM 129 O HIS A 11 1.793 -3.802 -1.856 1.00 0.00 O ATOM 130 CB HIS A 11 0.524 -6.411 -0.208 1.00 0.00 C ATOM 131 CG HIS A 11 0.909 -7.038 -1.525 1.00 0.00 C ATOM 132 ND1 HIS A 11 0.047 -7.557 -2.468 1.00 0.00 N ATOM 133 CD2 HIS A 11 2.181 -7.218 -2.004 1.00 0.00 C ATOM 134 CE1 HIS A 11 0.779 -8.033 -3.490 1.00 0.00 C ATOM 135 NE2 HIS A 11 2.091 -7.848 -3.253 1.00 0.00 N ATOM 0 H HIS A 11 -0.614 -4.498 -2.085 1.00 0.00 H new ATOM 0 HA HIS A 11 0.125 -4.536 0.754 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.292 -6.645 0.529 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.402 -6.868 0.140 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.093 -6.925 -1.506 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.372 -8.498 -4.376 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.866 -8.113 -3.861 1.00 0.00 H new ATOM 143 N CYS A 12 2.535 -3.950 0.268 1.00 0.00 N ATOM 144 CA CYS A 12 3.811 -3.261 0.076 1.00 0.00 C ATOM 145 C CYS A 12 4.766 -4.030 -0.853 1.00 0.00 C ATOM 146 O CYS A 12 4.970 -5.240 -0.715 1.00 0.00 O ATOM 147 CB CYS A 12 4.406 -2.993 1.465 1.00 0.00 C ATOM 148 SG CYS A 12 5.975 -2.088 1.325 1.00 0.00 S ATOM 0 H CYS A 12 2.400 -4.270 1.227 1.00 0.00 H new ATOM 0 HA CYS A 12 3.649 -2.314 -0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.700 -2.417 2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.570 -3.937 1.985 1.00 0.00 H new ATOM 153 N ARG A 13 5.398 -3.306 -1.782 1.00 0.00 N ATOM 154 CA ARG A 13 6.424 -3.840 -2.694 1.00 0.00 C ATOM 155 C ARG A 13 7.730 -4.169 -1.962 1.00 0.00 C ATOM 156 O ARG A 13 8.445 -5.087 -2.369 1.00 0.00 O ATOM 157 CB ARG A 13 6.638 -2.814 -3.828 1.00 0.00 C ATOM 158 CG ARG A 13 7.658 -3.217 -4.907 1.00 0.00 C ATOM 159 CD ARG A 13 7.283 -4.514 -5.636 1.00 0.00 C ATOM 160 NE ARG A 13 8.240 -4.819 -6.719 1.00 0.00 N ATOM 161 CZ ARG A 13 8.195 -5.849 -7.546 1.00 0.00 C ATOM 162 NH1 ARG A 13 7.246 -6.743 -7.491 1.00 0.00 N ATOM 163 NH2 ARG A 13 9.113 -6.004 -8.456 1.00 0.00 N ATOM 0 H ARG A 13 5.210 -2.314 -1.927 1.00 0.00 H new ATOM 0 HA ARG A 13 6.082 -4.785 -3.116 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.679 -2.629 -4.312 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.959 -1.871 -3.385 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.745 -2.410 -5.635 1.00 0.00 H new ATOM 0 HG3 ARG A 13 8.638 -3.337 -4.445 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.261 -5.340 -4.925 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.279 -4.423 -6.050 1.00 0.00 H new ATOM 0 HE ARG A 13 9.015 -4.168 -6.841 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.507 -6.660 -6.793 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.243 -7.525 -8.146 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.873 -5.328 -8.534 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.072 -6.801 -9.091 1.00 0.00 H new ATOM 177 N PHE A 14 8.029 -3.459 -0.874 1.00 0.00 N ATOM 178 CA PHE A 14 9.331 -3.494 -0.197 1.00 0.00 C ATOM 179 C PHE A 14 9.352 -4.386 1.056 1.00 0.00 C ATOM 180 O PHE A 14 10.378 -5.014 1.326 1.00 0.00 O ATOM 181 CB PHE A 14 9.748 -2.053 0.135 1.00 0.00 C ATOM 182 CG PHE A 14 9.722 -1.096 -1.045 1.00 0.00 C ATOM 183 CD1 PHE A 14 10.832 -1.006 -1.905 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.578 -0.311 -1.300 1.00 0.00 C ATOM 185 CE1 PHE A 14 10.800 -0.141 -3.014 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.545 0.552 -2.410 1.00 0.00 C ATOM 187 CZ PHE A 14 9.655 0.635 -3.268 1.00 0.00 C ATOM 0 H PHE A 14 7.361 -2.830 -0.428 1.00 0.00 H new ATOM 0 HA PHE A 14 10.050 -3.950 -0.877 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.088 -1.668 0.912 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.755 -2.068 0.551 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.711 -1.603 -1.713 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.725 -0.373 -0.641 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.655 -0.073 -3.670 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.667 1.151 -2.603 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.629 1.295 -4.123 1.00 0.00 H new ATOM 197 N CYS A 15 8.235 -4.472 1.797 1.00 0.00 N ATOM 198 CA CYS A 15 8.123 -5.252 3.042 1.00 0.00 C ATOM 199 C CYS A 15 6.861 -6.145 3.156 1.00 0.00 C ATOM 200 O CYS A 15 6.642 -6.780 4.193 1.00 0.00 O ATOM 201 CB CYS A 15 8.375 -4.329 4.246 1.00 0.00 C ATOM 202 SG CYS A 15 7.003 -3.180 4.552 1.00 0.00 S ATOM 0 H CYS A 15 7.370 -3.994 1.544 1.00 0.00 H new ATOM 0 HA CYS A 15 8.908 -6.008 3.026 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.539 -4.937 5.136 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.289 -3.759 4.076 1.00 0.00 H new ATOM 207 N LYS A 16 6.062 -6.241 2.080 1.00 0.00 N ATOM 208 CA LYS A 16 4.941 -7.188 1.874 1.00 0.00 C ATOM 209 C LYS A 16 3.784 -7.125 2.894 1.00 0.00 C ATOM 210 O LYS A 16 2.912 -7.997 2.889 1.00 0.00 O ATOM 211 CB LYS A 16 5.488 -8.614 1.618 1.00 0.00 C ATOM 212 CG LYS A 16 6.070 -8.849 0.209 1.00 0.00 C ATOM 213 CD LYS A 16 7.338 -8.053 -0.137 1.00 0.00 C ATOM 214 CE LYS A 16 7.926 -8.564 -1.461 1.00 0.00 C ATOM 215 NZ LYS A 16 9.144 -7.809 -1.855 1.00 0.00 N ATOM 0 H LYS A 16 6.185 -5.623 1.278 1.00 0.00 H new ATOM 0 HA LYS A 16 4.430 -6.846 0.974 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.263 -8.826 2.354 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.684 -9.330 1.786 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.291 -9.911 0.101 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.301 -8.607 -0.525 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.102 -6.992 -0.218 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.073 -8.156 0.662 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.170 -9.622 -1.365 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.176 -8.480 -2.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.548 -8.228 -2.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.893 -6.816 -2.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.844 -7.854 -1.087 1.00 0.00 H new ATOM 229 N LYS A 17 3.709 -6.075 3.722 1.00 0.00 N ATOM 230 CA LYS A 17 2.571 -5.806 4.623 1.00 0.00 C ATOM 231 C LYS A 17 1.310 -5.436 3.839 1.00 0.00 C ATOM 232 O LYS A 17 1.394 -4.820 2.776 1.00 0.00 O ATOM 233 CB LYS A 17 2.908 -4.685 5.612 1.00 0.00 C ATOM 234 CG LYS A 17 4.080 -5.050 6.535 1.00 0.00 C ATOM 235 CD LYS A 17 4.532 -3.836 7.361 1.00 0.00 C ATOM 236 CE LYS A 17 5.793 -4.120 8.191 1.00 0.00 C ATOM 237 NZ LYS A 17 6.949 -4.506 7.338 1.00 0.00 N ATOM 0 H LYS A 17 4.447 -5.375 3.789 1.00 0.00 H new ATOM 0 HA LYS A 17 2.377 -6.724 5.177 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.154 -3.778 5.059 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.029 -4.461 6.217 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.783 -5.858 7.203 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.915 -5.420 5.939 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.724 -2.997 6.692 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.724 -3.534 8.027 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.051 -3.235 8.772 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.586 -4.919 8.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.787 -3.958 7.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.144 -5.521 7.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.726 -4.310 6.341 1.00 0.00 H new ATOM 251 N LYS A 18 0.143 -5.784 4.386 1.00 0.00 N ATOM 252 CA LYS A 18 -1.184 -5.585 3.779 1.00 0.00 C ATOM 253 C LYS A 18 -1.840 -4.271 4.223 1.00 0.00 C ATOM 254 O LYS A 18 -1.713 -3.870 5.383 1.00 0.00 O ATOM 255 CB LYS A 18 -2.069 -6.787 4.135 1.00 0.00 C ATOM 256 CG LYS A 18 -1.627 -8.062 3.397 1.00 0.00 C ATOM 257 CD LYS A 18 -2.543 -9.266 3.670 1.00 0.00 C ATOM 258 CE LYS A 18 -2.485 -9.719 5.137 1.00 0.00 C ATOM 259 NZ LYS A 18 -3.320 -10.928 5.368 1.00 0.00 N ATOM 0 H LYS A 18 0.090 -6.231 5.301 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.064 -5.513 2.698 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.033 -6.959 5.211 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.105 -6.562 3.883 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.606 -7.865 2.325 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.609 -8.313 3.695 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.569 -9.005 3.413 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.253 -10.095 3.024 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.452 -9.931 5.413 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.828 -8.910 5.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.258 -11.207 6.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.310 -10.717 5.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.977 -11.706 4.770 1.00 0.00 H new ATOM 273 N TYR A 19 -2.578 -3.639 3.309 1.00 0.00 N ATOM 274 CA TYR A 19 -3.271 -2.359 3.501 1.00 0.00 C ATOM 275 C TYR A 19 -4.672 -2.362 2.872 1.00 0.00 C ATOM 276 O TYR A 19 -4.858 -2.777 1.726 1.00 0.00 O ATOM 277 CB TYR A 19 -2.415 -1.222 2.919 1.00 0.00 C ATOM 278 CG TYR A 19 -1.293 -0.798 3.845 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.550 0.172 4.833 1.00 0.00 C ATOM 280 CD2 TYR A 19 -0.028 -1.415 3.777 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.559 0.503 5.773 1.00 0.00 C ATOM 282 CE2 TYR A 19 0.968 -1.088 4.717 1.00 0.00 C ATOM 283 CZ TYR A 19 0.694 -0.143 5.734 1.00 0.00 C ATOM 284 OH TYR A 19 1.618 0.129 6.694 1.00 0.00 O ATOM 0 H TYR A 19 -2.717 -4.020 2.373 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.407 -2.203 4.571 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.992 -1.543 1.967 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.053 -0.363 2.712 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.511 0.663 4.868 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.178 -2.140 3.003 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.757 1.252 6.525 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.939 -1.557 4.662 1.00 0.00 H new ATOM 0 HH TYR A 19 2.518 0.040 6.316 1.00 0.00 H new ATOM 294 N SER A 20 -5.659 -1.848 3.611 1.00 0.00 N ATOM 295 CA SER A 20 -7.069 -1.790 3.185 1.00 0.00 C ATOM 296 C SER A 20 -7.381 -0.676 2.173 1.00 0.00 C ATOM 297 O SER A 20 -8.468 -0.666 1.596 1.00 0.00 O ATOM 298 CB SER A 20 -7.982 -1.655 4.408 1.00 0.00 C ATOM 299 OG SER A 20 -7.873 -2.808 5.234 1.00 0.00 O ATOM 0 H SER A 20 -5.503 -1.453 4.538 1.00 0.00 H new ATOM 0 HA SER A 20 -7.260 -2.729 2.665 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.711 -0.765 4.976 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.015 -1.526 4.087 1.00 0.00 H new ATOM 0 HG SER A 20 -8.460 -2.709 6.013 1.00 0.00 H new ATOM 305 N ASP A 21 -6.450 0.256 1.937 1.00 0.00 N ATOM 306 CA ASP A 21 -6.584 1.348 0.963 1.00 0.00 C ATOM 307 C ASP A 21 -5.218 1.730 0.356 1.00 0.00 C ATOM 308 O ASP A 21 -4.201 1.767 1.058 1.00 0.00 O ATOM 309 CB ASP A 21 -7.246 2.556 1.647 1.00 0.00 C ATOM 310 CG ASP A 21 -7.644 3.633 0.626 1.00 0.00 C ATOM 311 OD1 ASP A 21 -6.756 4.410 0.209 1.00 0.00 O ATOM 312 OD2 ASP A 21 -8.831 3.686 0.229 1.00 0.00 O ATOM 0 H ASP A 21 -5.558 0.273 2.431 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.214 1.014 0.139 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.130 2.227 2.193 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.560 2.983 2.378 1.00 0.00 H new ATOM 317 N VAL A 22 -5.192 2.041 -0.945 1.00 0.00 N ATOM 318 CA VAL A 22 -3.962 2.398 -1.678 1.00 0.00 C ATOM 319 C VAL A 22 -3.290 3.664 -1.151 1.00 0.00 C ATOM 320 O VAL A 22 -2.062 3.738 -1.141 1.00 0.00 O ATOM 321 CB VAL A 22 -4.247 2.526 -3.187 1.00 0.00 C ATOM 322 CG1 VAL A 22 -5.107 3.736 -3.575 1.00 0.00 C ATOM 323 CG2 VAL A 22 -2.960 2.538 -4.018 1.00 0.00 C ATOM 0 H VAL A 22 -6.029 2.053 -1.528 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.258 1.583 -1.511 1.00 0.00 H new ATOM 0 HB VAL A 22 -4.828 1.633 -3.417 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.256 3.745 -4.655 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.074 3.670 -3.076 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.603 4.653 -3.270 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.210 2.630 -5.075 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.340 3.383 -3.717 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.412 1.610 -3.854 1.00 0.00 H new ATOM 333 N LYS A 23 -4.051 4.654 -0.670 1.00 0.00 N ATOM 334 CA LYS A 23 -3.472 5.920 -0.207 1.00 0.00 C ATOM 335 C LYS A 23 -2.734 5.739 1.124 1.00 0.00 C ATOM 336 O LYS A 23 -1.678 6.334 1.327 1.00 0.00 O ATOM 337 CB LYS A 23 -4.551 7.015 -0.109 1.00 0.00 C ATOM 338 CG LYS A 23 -5.303 7.310 -1.423 1.00 0.00 C ATOM 339 CD LYS A 23 -4.420 7.750 -2.607 1.00 0.00 C ATOM 340 CE LYS A 23 -3.578 9.010 -2.347 1.00 0.00 C ATOM 341 NZ LYS A 23 -4.414 10.233 -2.207 1.00 0.00 N ATOM 0 H LYS A 23 -5.067 4.603 -0.591 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.738 6.243 -0.945 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.277 6.722 0.649 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.082 7.936 0.238 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.853 6.416 -1.715 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.040 8.090 -1.232 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.751 6.930 -2.868 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.058 7.928 -3.472 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.990 8.870 -1.440 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.872 9.147 -3.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.801 11.055 -2.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.956 10.385 -3.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.070 10.116 -1.409 1.00 0.00 H new ATOM 355 N ASN A 24 -3.237 4.856 1.990 1.00 0.00 N ATOM 356 CA ASN A 24 -2.568 4.458 3.231 1.00 0.00 C ATOM 357 C ASN A 24 -1.264 3.686 2.936 1.00 0.00 C ATOM 358 O ASN A 24 -0.235 3.943 3.564 1.00 0.00 O ATOM 359 CB ASN A 24 -3.568 3.649 4.081 1.00 0.00 C ATOM 360 CG ASN A 24 -3.148 3.461 5.532 1.00 0.00 C ATOM 361 OD1 ASN A 24 -2.168 4.004 6.022 1.00 0.00 O ATOM 362 ND2 ASN A 24 -3.906 2.696 6.286 1.00 0.00 N ATOM 0 H ASN A 24 -4.133 4.391 1.847 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.264 5.337 3.799 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.536 4.150 4.057 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.705 2.669 3.625 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.674 2.560 7.270 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.726 2.239 5.887 1.00 0.00 H new ATOM 369 N LEU A 25 -1.262 2.824 1.909 1.00 0.00 N ATOM 370 CA LEU A 25 -0.039 2.174 1.426 1.00 0.00 C ATOM 371 C LEU A 25 0.973 3.184 0.850 1.00 0.00 C ATOM 372 O LEU A 25 2.160 3.093 1.153 1.00 0.00 O ATOM 373 CB LEU A 25 -0.396 1.070 0.413 1.00 0.00 C ATOM 374 CG LEU A 25 0.834 0.408 -0.238 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.777 -0.246 0.772 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.390 -0.665 -1.227 1.00 0.00 C ATOM 0 H LEU A 25 -2.102 2.560 1.394 1.00 0.00 H new ATOM 0 HA LEU A 25 0.458 1.711 2.278 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.987 0.304 0.916 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.025 1.496 -0.369 1.00 0.00 H new ATOM 0 HG LEU A 25 1.375 1.212 -0.736 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.621 -0.692 0.246 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.142 0.508 1.470 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.241 -1.020 1.322 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.267 -1.126 -1.681 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.190 -1.425 -0.703 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.225 -0.211 -2.004 1.00 0.00 H new ATOM 388 N ILE A 26 0.536 4.176 0.069 1.00 0.00 N ATOM 389 CA ILE A 26 1.427 5.224 -0.465 1.00 0.00 C ATOM 390 C ILE A 26 2.061 6.034 0.680 1.00 0.00 C ATOM 391 O ILE A 26 3.274 6.259 0.664 1.00 0.00 O ATOM 392 CB ILE A 26 0.676 6.097 -1.499 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.425 5.271 -2.785 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.463 7.373 -1.853 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.602 5.894 -3.738 1.00 0.00 C ATOM 0 H ILE A 26 -0.439 4.280 -0.213 1.00 0.00 H new ATOM 0 HA ILE A 26 2.255 4.759 -1.000 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.271 6.402 -1.054 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.369 5.148 -3.315 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.086 4.274 -2.503 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.901 7.957 -2.582 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.617 7.967 -0.952 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.429 7.099 -2.276 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.721 5.255 -4.613 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.560 5.991 -3.227 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.256 6.879 -4.052 1.00 0.00 H new ATOM 407 N LYS A 27 1.289 6.389 1.716 1.00 0.00 N ATOM 408 CA LYS A 27 1.811 7.030 2.938 1.00 0.00 C ATOM 409 C LYS A 27 2.828 6.144 3.670 1.00 0.00 C ATOM 410 O LYS A 27 3.893 6.638 4.040 1.00 0.00 O ATOM 411 CB LYS A 27 0.653 7.431 3.868 1.00 0.00 C ATOM 412 CG LYS A 27 -0.120 8.645 3.327 1.00 0.00 C ATOM 413 CD LYS A 27 -1.311 8.985 4.233 1.00 0.00 C ATOM 414 CE LYS A 27 -2.052 10.213 3.689 1.00 0.00 C ATOM 415 NZ LYS A 27 -3.192 10.597 4.564 1.00 0.00 N ATOM 0 H LYS A 27 0.280 6.240 1.733 1.00 0.00 H new ATOM 0 HA LYS A 27 2.344 7.931 2.634 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.029 6.588 3.984 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.045 7.662 4.858 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.547 9.505 3.259 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.474 8.435 2.318 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.991 8.135 4.288 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.963 9.180 5.247 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.358 11.050 3.606 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.419 10.002 2.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.670 11.431 4.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.866 9.807 4.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.839 10.822 5.516 1.00 0.00 H new ATOM 429 N HIS A 28 2.568 4.840 3.804 1.00 0.00 N ATOM 430 CA HIS A 28 3.537 3.872 4.338 1.00 0.00 C ATOM 431 C HIS A 28 4.836 3.845 3.517 1.00 0.00 C ATOM 432 O HIS A 28 5.922 3.917 4.090 1.00 0.00 O ATOM 433 CB HIS A 28 2.896 2.474 4.412 1.00 0.00 C ATOM 434 CG HIS A 28 3.895 1.357 4.601 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.477 0.977 5.786 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.430 0.564 3.619 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.334 -0.024 5.538 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.360 -0.316 4.214 1.00 0.00 N ATOM 0 H HIS A 28 1.675 4.422 3.544 1.00 0.00 H new ATOM 0 HA HIS A 28 3.810 4.189 5.345 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.182 2.454 5.236 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.332 2.294 3.497 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.289 1.387 6.701 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.182 0.605 2.569 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.923 -0.529 6.290 1.00 0.00 H new ATOM 446 N ILE A 29 4.748 3.794 2.182 1.00 0.00 N ATOM 447 CA ILE A 29 5.922 3.774 1.295 1.00 0.00 C ATOM 448 C ILE A 29 6.758 5.046 1.476 1.00 0.00 C ATOM 449 O ILE A 29 7.964 4.944 1.690 1.00 0.00 O ATOM 450 CB ILE A 29 5.504 3.525 -0.175 1.00 0.00 C ATOM 451 CG1 ILE A 29 4.961 2.085 -0.347 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.687 3.738 -1.140 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.188 1.869 -1.656 1.00 0.00 C ATOM 0 H ILE A 29 3.859 3.765 1.683 1.00 0.00 H new ATOM 0 HA ILE A 29 6.562 2.937 1.575 1.00 0.00 H new ATOM 0 HB ILE A 29 4.721 4.244 -0.417 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.795 1.385 -0.308 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.308 1.850 0.493 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.359 3.555 -2.163 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.048 4.763 -1.052 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.491 3.047 -0.888 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.838 0.838 -1.706 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.333 2.544 -1.689 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.843 2.072 -2.503 1.00 0.00 H new ATOM 465 N ARG A 30 6.146 6.237 1.462 1.00 0.00 N ATOM 466 CA ARG A 30 6.862 7.519 1.633 1.00 0.00 C ATOM 467 C ARG A 30 7.428 7.722 3.046 1.00 0.00 C ATOM 468 O ARG A 30 8.417 8.439 3.198 1.00 0.00 O ATOM 469 CB ARG A 30 5.945 8.690 1.222 1.00 0.00 C ATOM 470 CG ARG A 30 6.005 9.030 -0.278 1.00 0.00 C ATOM 471 CD ARG A 30 5.531 7.907 -1.208 1.00 0.00 C ATOM 472 NE ARG A 30 5.608 8.312 -2.625 1.00 0.00 N ATOM 473 CZ ARG A 30 5.352 7.554 -3.677 1.00 0.00 C ATOM 474 NH1 ARG A 30 4.979 6.310 -3.561 1.00 0.00 N ATOM 475 NH2 ARG A 30 5.464 8.039 -4.880 1.00 0.00 N ATOM 0 H ARG A 30 5.140 6.345 1.332 1.00 0.00 H new ATOM 0 HA ARG A 30 7.730 7.490 0.975 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.917 8.445 1.488 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.221 9.574 1.797 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.397 9.916 -0.461 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.031 9.289 -0.537 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.142 7.018 -1.048 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.504 7.637 -0.961 1.00 0.00 H new ATOM 0 HE ARG A 30 5.887 9.275 -2.812 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.876 5.892 -2.636 1.00 0.00 H new ATOM 0 HH12 ARG A 30 4.790 5.754 -4.395 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.751 9.009 -5.014 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.265 7.449 -5.688 1.00 0.00 H new ATOM 489 N ASP A 31 6.854 7.086 4.068 1.00 0.00 N ATOM 490 CA ASP A 31 7.335 7.168 5.455 1.00 0.00 C ATOM 491 C ASP A 31 8.442 6.143 5.788 1.00 0.00 C ATOM 492 O ASP A 31 9.353 6.458 6.558 1.00 0.00 O ATOM 493 CB ASP A 31 6.136 7.024 6.403 1.00 0.00 C ATOM 494 CG ASP A 31 6.507 7.332 7.865 1.00 0.00 C ATOM 495 OD1 ASP A 31 6.913 8.483 8.157 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.353 6.441 8.733 1.00 0.00 O ATOM 0 H ASP A 31 6.032 6.492 3.959 1.00 0.00 H new ATOM 0 HA ASP A 31 7.805 8.143 5.587 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.340 7.696 6.083 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.743 6.010 6.336 1.00 0.00 H new ATOM 501 N MET A 32 8.392 4.937 5.204 1.00 0.00 N ATOM 502 CA MET A 32 9.267 3.804 5.565 1.00 0.00 C ATOM 503 C MET A 32 10.339 3.446 4.521 1.00 0.00 C ATOM 504 O MET A 32 11.363 2.867 4.892 1.00 0.00 O ATOM 505 CB MET A 32 8.407 2.559 5.853 1.00 0.00 C ATOM 506 CG MET A 32 7.476 2.727 7.062 1.00 0.00 C ATOM 507 SD MET A 32 8.288 3.019 8.663 1.00 0.00 S ATOM 508 CE MET A 32 9.139 1.436 8.916 1.00 0.00 C ATOM 0 H MET A 32 7.734 4.715 4.457 1.00 0.00 H new ATOM 0 HA MET A 32 9.813 4.133 6.449 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.808 2.329 4.972 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.063 1.705 6.025 1.00 0.00 H new ATOM 0 HG2 MET A 32 6.802 3.560 6.862 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.860 1.832 7.148 1.00 0.00 H new ATOM 0 HE1 MET A 32 9.579 1.415 9.913 1.00 0.00 H new ATOM 0 HE2 MET A 32 8.424 0.619 8.817 1.00 0.00 H new ATOM 0 HE3 MET A 32 9.925 1.322 8.170 1.00 0.00 H new ATOM 518 N HIS A 33 10.124 3.756 3.237 1.00 0.00 N ATOM 519 CA HIS A 33 10.967 3.273 2.127 1.00 0.00 C ATOM 520 C HIS A 33 11.471 4.401 1.204 1.00 0.00 C ATOM 521 O HIS A 33 12.624 4.372 0.775 1.00 0.00 O ATOM 522 CB HIS A 33 10.182 2.208 1.337 1.00 0.00 C ATOM 523 CG HIS A 33 9.601 1.100 2.192 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.261 0.367 3.150 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.310 0.649 2.171 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.396 -0.498 3.699 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.173 -0.377 3.131 1.00 0.00 N ATOM 0 H HIS A 33 9.355 4.353 2.933 1.00 0.00 H new ATOM 0 HA HIS A 33 11.868 2.834 2.556 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.371 2.697 0.797 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.842 1.767 0.590 1.00 0.00 H new ATOM 0 HD1 HIS A 33 11.245 0.465 3.401 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.525 1.017 1.527 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.641 -1.196 4.486 1.00 0.00 H new ATOM 535 N ASP A 34 10.626 5.403 0.931 1.00 0.00 N ATOM 536 CA ASP A 34 10.899 6.637 0.176 1.00 0.00 C ATOM 537 C ASP A 34 11.759 6.445 -1.104 1.00 0.00 C ATOM 538 O ASP A 34 12.872 6.982 -1.195 1.00 0.00 O ATOM 539 CB ASP A 34 11.435 7.706 1.144 1.00 0.00 C ATOM 540 CG ASP A 34 11.539 9.104 0.507 1.00 0.00 C ATOM 541 OD1 ASP A 34 10.649 9.482 -0.294 1.00 0.00 O ATOM 542 OD2 ASP A 34 12.491 9.851 0.840 1.00 0.00 O ATOM 0 H ASP A 34 9.660 5.372 1.256 1.00 0.00 H new ATOM 0 HA ASP A 34 9.956 6.988 -0.243 1.00 0.00 H new ATOM 0 HB2 ASP A 34 10.782 7.758 2.015 1.00 0.00 H new ATOM 0 HB3 ASP A 34 12.419 7.403 1.501 1.00 0.00 H new ATOM 547 N PRO A 35 11.287 5.656 -2.094 1.00 0.00 N ATOM 548 CA PRO A 35 12.021 5.390 -3.333 1.00 0.00 C ATOM 549 C PRO A 35 12.211 6.662 -4.182 1.00 0.00 C ATOM 550 O PRO A 35 11.300 7.488 -4.302 1.00 0.00 O ATOM 551 CB PRO A 35 11.206 4.318 -4.066 1.00 0.00 C ATOM 552 CG PRO A 35 9.778 4.566 -3.579 1.00 0.00 C ATOM 553 CD PRO A 35 9.988 4.997 -2.129 1.00 0.00 C ATOM 0 HA PRO A 35 13.035 5.047 -3.129 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.286 4.422 -5.148 1.00 0.00 H new ATOM 0 HB3 PRO A 35 11.547 3.313 -3.817 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.280 5.340 -4.163 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.164 3.668 -3.650 1.00 0.00 H new ATOM 0 HD2 PRO A 35 9.198 5.674 -1.804 1.00 0.00 H new ATOM 0 HD3 PRO A 35 9.968 4.138 -1.459 1.00 0.00 H new ATOM 561 N GLN A 36 13.396 6.807 -4.789 1.00 0.00 N ATOM 562 CA GLN A 36 13.813 8.005 -5.543 1.00 0.00 C ATOM 563 C GLN A 36 14.452 7.716 -6.922 1.00 0.00 C ATOM 564 O GLN A 36 14.850 8.650 -7.623 1.00 0.00 O ATOM 565 CB GLN A 36 14.726 8.872 -4.653 1.00 0.00 C ATOM 566 CG GLN A 36 16.073 8.209 -4.301 1.00 0.00 C ATOM 567 CD GLN A 36 16.994 9.096 -3.457 1.00 0.00 C ATOM 568 OE1 GLN A 36 16.692 10.224 -3.086 1.00 0.00 O ATOM 569 NE2 GLN A 36 18.174 8.616 -3.117 1.00 0.00 N ATOM 0 H GLN A 36 14.111 6.080 -4.771 1.00 0.00 H new ATOM 0 HA GLN A 36 12.904 8.554 -5.791 1.00 0.00 H new ATOM 0 HB2 GLN A 36 14.920 9.817 -5.161 1.00 0.00 H new ATOM 0 HB3 GLN A 36 14.197 9.109 -3.730 1.00 0.00 H new ATOM 0 HG2 GLN A 36 15.881 7.282 -3.761 1.00 0.00 H new ATOM 0 HG3 GLN A 36 16.588 7.940 -5.223 1.00 0.00 H new ATOM 0 HE21 GLN A 36 18.448 7.680 -3.414 1.00 0.00 H new ATOM 0 HE22 GLN A 36 18.812 9.181 -2.557 1.00 0.00 H new ATOM 578 N ASP A 37 14.561 6.442 -7.319 1.00 0.00 N ATOM 579 CA ASP A 37 15.172 5.971 -8.580 1.00 0.00 C ATOM 580 C ASP A 37 14.487 4.704 -9.135 1.00 0.00 C ATOM 581 O ASP A 37 14.212 3.769 -8.348 1.00 0.00 O ATOM 582 CB ASP A 37 16.679 5.732 -8.359 1.00 0.00 C ATOM 583 CG ASP A 37 17.416 5.281 -9.642 1.00 0.00 C ATOM 584 OD1 ASP A 37 17.638 6.126 -10.544 1.00 0.00 O ATOM 585 OD2 ASP A 37 17.810 4.091 -9.737 1.00 0.00 O ATOM 586 OXT ASP A 37 14.206 4.666 -10.353 1.00 0.00 O ATOM 0 H ASP A 37 14.212 5.672 -6.748 1.00 0.00 H new ATOM 0 HA ASP A 37 15.030 6.747 -9.332 1.00 0.00 H new ATOM 0 HB2 ASP A 37 17.136 6.650 -7.988 1.00 0.00 H new ATOM 0 HB3 ASP A 37 16.811 4.975 -7.586 1.00 0.00 H new TER 591 ASP A 37 HETATM 592 ZN ZN A 101 6.599 -1.454 3.305 1.00 0.00 ZN