USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=12 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 1 GLY N :NH3+ 158:sc= 0.308 (180deg=0) USER MOD Set 1.2: A 3 SER OG : rot 180:sc= 0.289 USER MOD Single : A 2 SER OG : rot 180:sc= 0.00741 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.0245 K(o=-0.024,f=-0.66) USER MOD Single : A 11 HIS : no HE2:sc= 0.948 K(o=0.95,f=-2.9!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 135:sc= 1.38 (180deg=0.981) USER MOD Single : A 18 LYS NZ :NH3+ -160:sc= 0.951 (180deg=0.658) USER MOD Single : A 19 TYR OH : rot 165:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00462 USER MOD Single : A 23 LYS NZ :NH3+ -175:sc= 1.06 (180deg=0.979) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 172:sc= 0 (180deg=-0.0628) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.470 -17.214 11.610 1.00 0.00 N ATOM 2 CA GLY A 1 -4.736 -16.448 12.849 1.00 0.00 C ATOM 3 C GLY A 1 -6.122 -15.826 12.808 1.00 0.00 C ATOM 4 O GLY A 1 -7.100 -16.519 12.526 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.443 -17.312 11.476 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.901 -18.157 11.686 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.878 -16.711 10.796 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.652 -17.106 13.714 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.985 -15.667 12.968 1.00 0.00 H new ATOM 10 N SER A 2 -6.221 -14.510 13.019 1.00 0.00 N ATOM 11 CA SER A 2 -7.446 -13.692 12.860 1.00 0.00 C ATOM 12 C SER A 2 -7.768 -13.382 11.379 1.00 0.00 C ATOM 13 O SER A 2 -8.143 -12.267 11.003 1.00 0.00 O ATOM 14 CB SER A 2 -7.337 -12.429 13.732 1.00 0.00 C ATOM 15 OG SER A 2 -6.120 -11.734 13.479 1.00 0.00 O ATOM 0 H SER A 2 -5.420 -13.954 13.318 1.00 0.00 H new ATOM 0 HA SER A 2 -8.299 -14.273 13.211 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.183 -11.771 13.532 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.389 -12.705 14.785 1.00 0.00 H new ATOM 0 HG SER A 2 -6.076 -10.935 14.044 1.00 0.00 H new ATOM 21 N SER A 3 -7.579 -14.384 10.517 1.00 0.00 N ATOM 22 CA SER A 3 -7.597 -14.303 9.052 1.00 0.00 C ATOM 23 C SER A 3 -9.014 -14.172 8.468 1.00 0.00 C ATOM 24 O SER A 3 -9.992 -14.652 9.051 1.00 0.00 O ATOM 25 CB SER A 3 -6.897 -15.543 8.474 1.00 0.00 C ATOM 26 OG SER A 3 -5.627 -15.746 9.093 1.00 0.00 O ATOM 0 H SER A 3 -7.398 -15.334 10.843 1.00 0.00 H new ATOM 0 HA SER A 3 -7.067 -13.394 8.768 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.524 -16.422 8.624 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.767 -15.424 7.398 1.00 0.00 H new ATOM 0 HG SER A 3 -5.200 -16.541 8.711 1.00 0.00 H new ATOM 32 N GLY A 4 -9.126 -13.542 7.294 1.00 0.00 N ATOM 33 CA GLY A 4 -10.394 -13.328 6.585 1.00 0.00 C ATOM 34 C GLY A 4 -10.239 -12.545 5.274 1.00 0.00 C ATOM 35 O GLY A 4 -9.124 -12.261 4.828 1.00 0.00 O ATOM 0 H GLY A 4 -8.321 -13.158 6.799 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.848 -14.295 6.370 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.081 -12.792 7.240 1.00 0.00 H new ATOM 39 N SER A 5 -11.369 -12.180 4.664 1.00 0.00 N ATOM 40 CA SER A 5 -11.455 -11.450 3.384 1.00 0.00 C ATOM 41 C SER A 5 -11.314 -9.917 3.503 1.00 0.00 C ATOM 42 O SER A 5 -11.441 -9.203 2.505 1.00 0.00 O ATOM 43 CB SER A 5 -12.764 -11.830 2.678 1.00 0.00 C ATOM 44 OG SER A 5 -13.885 -11.548 3.506 1.00 0.00 O ATOM 0 H SER A 5 -12.286 -12.389 5.057 1.00 0.00 H new ATOM 0 HA SER A 5 -10.594 -11.757 2.791 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.850 -11.279 1.741 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.751 -12.890 2.424 1.00 0.00 H new ATOM 0 HG SER A 5 -14.709 -11.796 3.037 1.00 0.00 H new ATOM 50 N SER A 6 -11.054 -9.399 4.708 1.00 0.00 N ATOM 51 CA SER A 6 -10.996 -7.964 5.033 1.00 0.00 C ATOM 52 C SER A 6 -9.905 -7.189 4.273 1.00 0.00 C ATOM 53 O SER A 6 -8.834 -7.720 3.952 1.00 0.00 O ATOM 54 CB SER A 6 -10.789 -7.776 6.543 1.00 0.00 C ATOM 55 OG SER A 6 -11.786 -8.476 7.275 1.00 0.00 O ATOM 0 H SER A 6 -10.870 -9.990 5.519 1.00 0.00 H new ATOM 0 HA SER A 6 -11.952 -7.550 4.714 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.801 -8.137 6.828 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.825 -6.715 6.791 1.00 0.00 H new ATOM 0 HG SER A 6 -11.638 -8.347 8.235 1.00 0.00 H new ATOM 61 N GLY A 7 -10.159 -5.899 4.024 1.00 0.00 N ATOM 62 CA GLY A 7 -9.280 -5.014 3.249 1.00 0.00 C ATOM 63 C GLY A 7 -9.292 -5.305 1.740 1.00 0.00 C ATOM 64 O GLY A 7 -10.259 -5.855 1.209 1.00 0.00 O ATOM 0 H GLY A 7 -10.999 -5.431 4.363 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.582 -3.980 3.414 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.260 -5.111 3.621 1.00 0.00 H new ATOM 68 N ILE A 8 -8.214 -4.919 1.049 1.00 0.00 N ATOM 69 CA ILE A 8 -8.032 -5.083 -0.407 1.00 0.00 C ATOM 70 C ILE A 8 -6.679 -5.748 -0.734 1.00 0.00 C ATOM 71 O ILE A 8 -5.915 -6.094 0.168 1.00 0.00 O ATOM 72 CB ILE A 8 -8.241 -3.729 -1.139 1.00 0.00 C ATOM 73 CG1 ILE A 8 -7.225 -2.656 -0.692 1.00 0.00 C ATOM 74 CG2 ILE A 8 -9.692 -3.245 -0.962 1.00 0.00 C ATOM 75 CD1 ILE A 8 -7.313 -1.350 -1.494 1.00 0.00 C ATOM 0 H ILE A 8 -7.416 -4.469 1.497 1.00 0.00 H new ATOM 0 HA ILE A 8 -8.796 -5.764 -0.781 1.00 0.00 H new ATOM 0 HB ILE A 8 -8.060 -3.896 -2.201 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.384 -2.435 0.363 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.217 -3.062 -0.784 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -9.824 -2.295 -1.480 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -10.376 -3.984 -1.379 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.904 -3.112 0.099 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.569 -0.645 -1.123 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.124 -1.556 -2.547 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.308 -0.920 -1.382 1.00 0.00 H new ATOM 87 N LYS A 9 -6.374 -5.944 -2.023 1.00 0.00 N ATOM 88 CA LYS A 9 -5.139 -6.603 -2.508 1.00 0.00 C ATOM 89 C LYS A 9 -3.875 -5.724 -2.453 1.00 0.00 C ATOM 90 O LYS A 9 -2.786 -6.213 -2.759 1.00 0.00 O ATOM 91 CB LYS A 9 -5.368 -7.143 -3.936 1.00 0.00 C ATOM 92 CG LYS A 9 -6.505 -8.172 -4.078 1.00 0.00 C ATOM 93 CD LYS A 9 -6.288 -9.436 -3.227 1.00 0.00 C ATOM 94 CE LYS A 9 -7.261 -10.568 -3.592 1.00 0.00 C ATOM 95 NZ LYS A 9 -8.673 -10.246 -3.249 1.00 0.00 N ATOM 0 H LYS A 9 -6.988 -5.645 -2.780 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.940 -7.422 -1.817 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.578 -6.301 -4.595 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.442 -7.599 -4.287 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.447 -7.705 -3.790 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.598 -8.459 -5.126 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.264 -9.786 -3.357 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.407 -9.185 -2.173 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.189 -10.773 -4.660 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.964 -11.479 -3.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.286 -11.043 -3.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.752 -10.077 -2.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.970 -9.393 -3.765 1.00 0.00 H new ATOM 109 N GLN A 10 -3.990 -4.448 -2.076 1.00 0.00 N ATOM 110 CA GLN A 10 -2.868 -3.499 -2.015 1.00 0.00 C ATOM 111 C GLN A 10 -1.861 -3.886 -0.919 1.00 0.00 C ATOM 112 O GLN A 10 -2.195 -3.927 0.270 1.00 0.00 O ATOM 113 CB GLN A 10 -3.390 -2.063 -1.815 1.00 0.00 C ATOM 114 CG GLN A 10 -4.158 -1.509 -3.031 1.00 0.00 C ATOM 115 CD GLN A 10 -3.304 -1.260 -4.278 1.00 0.00 C ATOM 116 OE1 GLN A 10 -2.087 -1.383 -4.293 1.00 0.00 O ATOM 117 NE2 GLN A 10 -3.914 -0.886 -5.382 1.00 0.00 N ATOM 0 H GLN A 10 -4.880 -4.035 -1.799 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.337 -3.541 -2.966 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.043 -2.041 -0.943 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.547 -1.406 -1.598 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.954 -2.208 -3.288 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.636 -0.573 -2.744 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.928 -0.777 -5.393 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.373 -0.705 -6.227 1.00 0.00 H new ATOM 126 N HIS A 11 -0.624 -4.173 -1.334 1.00 0.00 N ATOM 127 CA HIS A 11 0.471 -4.639 -0.482 1.00 0.00 C ATOM 128 C HIS A 11 1.825 -3.989 -0.825 1.00 0.00 C ATOM 129 O HIS A 11 2.070 -3.580 -1.964 1.00 0.00 O ATOM 130 CB HIS A 11 0.549 -6.175 -0.532 1.00 0.00 C ATOM 131 CG HIS A 11 0.874 -6.734 -1.896 1.00 0.00 C ATOM 132 ND1 HIS A 11 -0.026 -6.994 -2.905 1.00 0.00 N ATOM 133 CD2 HIS A 11 2.115 -7.078 -2.363 1.00 0.00 C ATOM 134 CE1 HIS A 11 0.652 -7.481 -3.957 1.00 0.00 C ATOM 135 NE2 HIS A 11 1.966 -7.553 -3.675 1.00 0.00 N ATOM 0 H HIS A 11 -0.348 -4.083 -2.312 1.00 0.00 H new ATOM 0 HA HIS A 11 0.250 -4.325 0.538 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.306 -6.512 0.176 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.404 -6.587 -0.201 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -1.034 -6.843 -2.861 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.044 -6.998 -1.818 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.206 -7.773 -4.896 1.00 0.00 H new ATOM 143 N CYS A 12 2.708 -3.912 0.172 1.00 0.00 N ATOM 144 CA CYS A 12 4.046 -3.341 0.077 1.00 0.00 C ATOM 145 C CYS A 12 4.975 -4.171 -0.826 1.00 0.00 C ATOM 146 O CYS A 12 5.040 -5.403 -0.737 1.00 0.00 O ATOM 147 CB CYS A 12 4.589 -3.177 1.501 1.00 0.00 C ATOM 148 SG CYS A 12 6.197 -2.350 1.434 1.00 0.00 S ATOM 0 H CYS A 12 2.498 -4.262 1.107 1.00 0.00 H new ATOM 0 HA CYS A 12 3.998 -2.365 -0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.892 -2.595 2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.688 -4.151 1.980 1.00 0.00 H new ATOM 153 N ARG A 13 5.735 -3.466 -1.672 1.00 0.00 N ATOM 154 CA ARG A 13 6.758 -4.022 -2.576 1.00 0.00 C ATOM 155 C ARG A 13 8.102 -4.275 -1.874 1.00 0.00 C ATOM 156 O ARG A 13 9.003 -4.858 -2.479 1.00 0.00 O ATOM 157 CB ARG A 13 6.916 -3.072 -3.788 1.00 0.00 C ATOM 158 CG ARG A 13 6.752 -3.724 -5.161 1.00 0.00 C ATOM 159 CD ARG A 13 7.744 -4.841 -5.470 1.00 0.00 C ATOM 160 NE ARG A 13 9.149 -4.427 -5.286 1.00 0.00 N ATOM 161 CZ ARG A 13 9.958 -3.854 -6.156 1.00 0.00 C ATOM 162 NH1 ARG A 13 9.588 -3.573 -7.375 1.00 0.00 N ATOM 163 NH2 ARG A 13 11.174 -3.545 -5.812 1.00 0.00 N ATOM 0 H ARG A 13 5.654 -2.452 -1.752 1.00 0.00 H new ATOM 0 HA ARG A 13 6.423 -5.002 -2.916 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.184 -2.270 -3.696 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.902 -2.611 -3.740 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.741 -4.125 -5.237 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.847 -2.953 -5.926 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.535 -5.695 -4.826 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.600 -5.174 -6.498 1.00 0.00 H new ATOM 0 HE ARG A 13 9.547 -4.608 -4.364 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.643 -3.797 -7.685 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.244 -3.129 -8.018 1.00 0.00 H new ATOM 0 HH21 ARG A 13 11.504 -3.746 -4.868 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.798 -3.102 -6.486 1.00 0.00 H new ATOM 177 N PHE A 14 8.253 -3.835 -0.621 1.00 0.00 N ATOM 178 CA PHE A 14 9.540 -3.796 0.091 1.00 0.00 C ATOM 179 C PHE A 14 9.540 -4.542 1.440 1.00 0.00 C ATOM 180 O PHE A 14 10.588 -5.056 1.839 1.00 0.00 O ATOM 181 CB PHE A 14 9.942 -2.324 0.275 1.00 0.00 C ATOM 182 CG PHE A 14 9.863 -1.478 -0.988 1.00 0.00 C ATOM 183 CD1 PHE A 14 10.905 -1.514 -1.932 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.728 -0.678 -1.231 1.00 0.00 C ATOM 185 CE1 PHE A 14 10.816 -0.752 -3.111 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.640 0.086 -2.407 1.00 0.00 C ATOM 187 CZ PHE A 14 9.684 0.049 -3.348 1.00 0.00 C ATOM 0 H PHE A 14 7.473 -3.490 -0.061 1.00 0.00 H new ATOM 0 HA PHE A 14 10.271 -4.329 -0.518 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.299 -1.879 1.034 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.962 -2.286 0.658 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.775 -2.128 -1.751 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.923 -0.652 -0.511 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.617 -0.782 -3.835 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.771 0.701 -2.588 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.617 0.635 -4.253 1.00 0.00 H new ATOM 197 N CYS A 15 8.389 -4.631 2.125 1.00 0.00 N ATOM 198 CA CYS A 15 8.227 -5.346 3.404 1.00 0.00 C ATOM 199 C CYS A 15 6.940 -6.209 3.513 1.00 0.00 C ATOM 200 O CYS A 15 6.612 -6.714 4.591 1.00 0.00 O ATOM 201 CB CYS A 15 8.461 -4.369 4.570 1.00 0.00 C ATOM 202 SG CYS A 15 7.105 -3.182 4.773 1.00 0.00 S ATOM 0 H CYS A 15 7.525 -4.199 1.799 1.00 0.00 H new ATOM 0 HA CYS A 15 8.998 -6.114 3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.584 -4.935 5.493 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.391 -3.826 4.402 1.00 0.00 H new ATOM 207 N LYS A 16 6.241 -6.416 2.383 1.00 0.00 N ATOM 208 CA LYS A 16 5.123 -7.365 2.166 1.00 0.00 C ATOM 209 C LYS A 16 3.868 -7.217 3.054 1.00 0.00 C ATOM 210 O LYS A 16 3.000 -8.095 3.036 1.00 0.00 O ATOM 211 CB LYS A 16 5.665 -8.810 2.109 1.00 0.00 C ATOM 212 CG LYS A 16 6.629 -9.008 0.930 1.00 0.00 C ATOM 213 CD LYS A 16 7.145 -10.452 0.875 1.00 0.00 C ATOM 214 CE LYS A 16 8.120 -10.642 -0.295 1.00 0.00 C ATOM 215 NZ LYS A 16 7.425 -10.726 -1.608 1.00 0.00 N ATOM 0 H LYS A 16 6.453 -5.890 1.535 1.00 0.00 H new ATOM 0 HA LYS A 16 4.709 -7.083 1.198 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.178 -9.043 3.042 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.832 -9.508 2.020 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.122 -8.764 -0.003 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.470 -8.321 1.025 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.643 -10.700 1.812 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.305 -11.139 0.769 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.826 -9.812 -0.314 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.701 -11.551 -0.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.127 -10.854 -2.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.770 -11.534 -1.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.892 -9.849 -1.775 1.00 0.00 H new ATOM 229 N LYS A 17 3.723 -6.112 3.795 1.00 0.00 N ATOM 230 CA LYS A 17 2.498 -5.763 4.550 1.00 0.00 C ATOM 231 C LYS A 17 1.338 -5.382 3.629 1.00 0.00 C ATOM 232 O LYS A 17 1.553 -5.125 2.447 1.00 0.00 O ATOM 233 CB LYS A 17 2.766 -4.600 5.505 1.00 0.00 C ATOM 234 CG LYS A 17 3.805 -4.947 6.583 1.00 0.00 C ATOM 235 CD LYS A 17 4.281 -3.690 7.327 1.00 0.00 C ATOM 236 CE LYS A 17 5.465 -3.979 8.262 1.00 0.00 C ATOM 237 NZ LYS A 17 6.659 -4.472 7.523 1.00 0.00 N ATOM 0 H LYS A 17 4.464 -5.418 3.893 1.00 0.00 H new ATOM 0 HA LYS A 17 2.217 -6.654 5.111 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.114 -3.739 4.934 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.833 -4.307 5.986 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.373 -5.651 7.294 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.658 -5.444 6.122 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.571 -2.929 6.602 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.455 -3.279 7.907 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.726 -3.071 8.806 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.167 -4.720 9.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.508 -3.982 7.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.764 -5.495 7.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.541 -4.284 6.507 1.00 0.00 H new ATOM 251 N LYS A 18 0.116 -5.308 4.170 1.00 0.00 N ATOM 252 CA LYS A 18 -1.117 -5.038 3.409 1.00 0.00 C ATOM 253 C LYS A 18 -2.017 -3.973 4.038 1.00 0.00 C ATOM 254 O LYS A 18 -1.950 -3.741 5.247 1.00 0.00 O ATOM 255 CB LYS A 18 -1.795 -6.386 3.123 1.00 0.00 C ATOM 256 CG LYS A 18 -2.632 -7.047 4.240 1.00 0.00 C ATOM 257 CD LYS A 18 -4.025 -6.453 4.544 1.00 0.00 C ATOM 258 CE LYS A 18 -4.902 -6.173 3.312 1.00 0.00 C ATOM 259 NZ LYS A 18 -5.339 -7.414 2.619 1.00 0.00 N ATOM 0 H LYS A 18 -0.050 -5.436 5.168 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.869 -4.569 2.457 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.445 -6.252 2.258 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.017 -7.092 2.831 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.765 -8.098 3.982 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.047 -7.017 5.159 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.559 -7.139 5.201 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.893 -5.522 5.095 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.781 -5.606 3.619 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.348 -5.548 2.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.623 -7.186 1.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.554 -8.096 2.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.146 -7.829 3.126 1.00 0.00 H new ATOM 273 N TYR A 19 -2.869 -3.353 3.217 1.00 0.00 N ATOM 274 CA TYR A 19 -3.734 -2.229 3.607 1.00 0.00 C ATOM 275 C TYR A 19 -5.183 -2.365 3.108 1.00 0.00 C ATOM 276 O TYR A 19 -5.488 -3.154 2.211 1.00 0.00 O ATOM 277 CB TYR A 19 -3.079 -0.914 3.144 1.00 0.00 C ATOM 278 CG TYR A 19 -1.808 -0.601 3.914 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.899 0.009 5.180 1.00 0.00 C ATOM 280 CD2 TYR A 19 -0.553 -1.008 3.419 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.743 0.197 5.959 1.00 0.00 C ATOM 282 CE2 TYR A 19 0.609 -0.824 4.196 1.00 0.00 C ATOM 283 CZ TYR A 19 0.510 -0.234 5.477 1.00 0.00 C ATOM 284 OH TYR A 19 1.609 -0.102 6.267 1.00 0.00 O ATOM 0 H TYR A 19 -2.981 -3.622 2.240 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.821 -2.230 4.694 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.850 -0.980 2.080 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.787 -0.095 3.268 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.859 0.333 5.554 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.481 -1.462 2.442 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.815 0.672 6.926 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.571 -1.133 3.814 1.00 0.00 H new ATOM 0 HH TYR A 19 2.338 -0.650 5.908 1.00 0.00 H new ATOM 294 N SER A 20 -6.091 -1.594 3.715 1.00 0.00 N ATOM 295 CA SER A 20 -7.526 -1.535 3.386 1.00 0.00 C ATOM 296 C SER A 20 -7.881 -0.486 2.319 1.00 0.00 C ATOM 297 O SER A 20 -8.966 -0.545 1.737 1.00 0.00 O ATOM 298 CB SER A 20 -8.329 -1.285 4.669 1.00 0.00 C ATOM 299 OG SER A 20 -7.861 -0.116 5.328 1.00 0.00 O ATOM 0 H SER A 20 -5.840 -0.968 4.480 1.00 0.00 H new ATOM 0 HA SER A 20 -7.789 -2.498 2.948 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.386 -1.175 4.428 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.241 -2.144 5.334 1.00 0.00 H new ATOM 0 HG SER A 20 -8.384 0.031 6.144 1.00 0.00 H new ATOM 305 N ASP A 21 -6.969 0.446 2.026 1.00 0.00 N ATOM 306 CA ASP A 21 -7.065 1.430 0.941 1.00 0.00 C ATOM 307 C ASP A 21 -5.652 1.798 0.439 1.00 0.00 C ATOM 308 O ASP A 21 -4.674 1.724 1.190 1.00 0.00 O ATOM 309 CB ASP A 21 -7.846 2.668 1.429 1.00 0.00 C ATOM 310 CG ASP A 21 -8.475 3.499 0.297 1.00 0.00 C ATOM 311 OD1 ASP A 21 -8.088 3.353 -0.888 1.00 0.00 O ATOM 312 OD2 ASP A 21 -9.349 4.348 0.589 1.00 0.00 O ATOM 0 H ASP A 21 -6.106 0.540 2.561 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.611 1.003 0.100 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.634 2.343 2.108 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -7.174 3.306 2.003 1.00 0.00 H new ATOM 317 N VAL A 22 -5.525 2.201 -0.828 1.00 0.00 N ATOM 318 CA VAL A 22 -4.227 2.461 -1.484 1.00 0.00 C ATOM 319 C VAL A 22 -3.477 3.647 -0.878 1.00 0.00 C ATOM 320 O VAL A 22 -2.247 3.669 -0.871 1.00 0.00 O ATOM 321 CB VAL A 22 -4.417 2.651 -3.002 1.00 0.00 C ATOM 322 CG1 VAL A 22 -5.111 3.964 -3.392 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.096 2.529 -3.766 1.00 0.00 C ATOM 0 H VAL A 22 -6.326 2.360 -1.440 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.606 1.582 -1.309 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.083 1.838 -3.291 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.205 4.018 -4.477 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.102 4.000 -2.940 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.519 4.808 -3.037 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.278 2.670 -4.832 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.400 3.290 -3.413 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.669 1.540 -3.598 1.00 0.00 H new ATOM 333 N LYS A 23 -4.198 4.628 -0.322 1.00 0.00 N ATOM 334 CA LYS A 23 -3.586 5.856 0.197 1.00 0.00 C ATOM 335 C LYS A 23 -2.744 5.580 1.448 1.00 0.00 C ATOM 336 O LYS A 23 -1.681 6.172 1.617 1.00 0.00 O ATOM 337 CB LYS A 23 -4.629 6.964 0.452 1.00 0.00 C ATOM 338 CG LYS A 23 -5.508 7.306 -0.768 1.00 0.00 C ATOM 339 CD LYS A 23 -6.844 6.550 -0.738 1.00 0.00 C ATOM 340 CE LYS A 23 -7.612 6.677 -2.058 1.00 0.00 C ATOM 341 NZ LYS A 23 -8.827 5.825 -2.039 1.00 0.00 N ATOM 0 H LYS A 23 -5.212 4.594 -0.220 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.914 6.225 -0.578 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.275 6.656 1.274 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.110 7.867 0.775 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.698 8.379 -0.790 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.971 7.059 -1.684 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.659 5.497 -0.528 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.459 6.934 0.076 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.893 7.717 -2.223 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.969 6.385 -2.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.289 5.858 -2.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.560 4.844 -1.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.485 6.175 -1.314 1.00 0.00 H new ATOM 355 N ASN A 24 -3.169 4.622 2.277 1.00 0.00 N ATOM 356 CA ASN A 24 -2.414 4.154 3.443 1.00 0.00 C ATOM 357 C ASN A 24 -1.123 3.424 3.030 1.00 0.00 C ATOM 358 O ASN A 24 -0.079 3.638 3.646 1.00 0.00 O ATOM 359 CB ASN A 24 -3.324 3.256 4.300 1.00 0.00 C ATOM 360 CG ASN A 24 -4.512 4.010 4.872 1.00 0.00 C ATOM 361 OD1 ASN A 24 -5.591 4.046 4.297 1.00 0.00 O ATOM 362 ND2 ASN A 24 -4.350 4.662 6.001 1.00 0.00 N ATOM 0 H ASN A 24 -4.061 4.143 2.155 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.102 5.015 4.034 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.683 2.424 3.694 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.742 2.828 5.116 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.123 5.197 6.396 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.451 4.633 6.482 1.00 0.00 H new ATOM 369 N LEU A 25 -1.161 2.639 1.945 1.00 0.00 N ATOM 370 CA LEU A 25 0.033 2.025 1.357 1.00 0.00 C ATOM 371 C LEU A 25 0.998 3.084 0.793 1.00 0.00 C ATOM 372 O LEU A 25 2.200 3.010 1.037 1.00 0.00 O ATOM 373 CB LEU A 25 -0.394 1.000 0.287 1.00 0.00 C ATOM 374 CG LEU A 25 0.780 0.383 -0.496 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.769 -0.365 0.397 1.00 0.00 C ATOM 376 CD2 LEU A 25 0.251 -0.598 -1.535 1.00 0.00 C ATOM 0 H LEU A 25 -2.024 2.412 1.450 1.00 0.00 H new ATOM 0 HA LEU A 25 0.584 1.501 2.138 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.956 0.200 0.769 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.071 1.485 -0.416 1.00 0.00 H new ATOM 0 HG LEU A 25 1.305 1.216 -0.963 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.572 -0.776 -0.214 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.188 0.323 1.132 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.253 -1.176 0.911 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.086 -1.031 -2.085 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.305 -1.392 -1.036 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.407 -0.074 -2.228 1.00 0.00 H new ATOM 388 N ILE A 26 0.494 4.104 0.092 1.00 0.00 N ATOM 389 CA ILE A 26 1.326 5.195 -0.445 1.00 0.00 C ATOM 390 C ILE A 26 1.983 5.993 0.695 1.00 0.00 C ATOM 391 O ILE A 26 3.189 6.244 0.647 1.00 0.00 O ATOM 392 CB ILE A 26 0.501 6.067 -1.419 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.196 5.248 -2.697 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.250 7.362 -1.789 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.851 5.884 -3.618 1.00 0.00 C ATOM 0 H ILE A 26 -0.499 4.200 -0.121 1.00 0.00 H new ATOM 0 HA ILE A 26 2.147 4.776 -1.026 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.429 6.353 -0.927 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.121 5.112 -3.257 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.148 4.256 -2.405 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.641 7.951 -2.475 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.443 7.941 -0.886 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.196 7.111 -2.268 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.005 5.246 -4.489 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.791 5.994 -3.078 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.502 6.864 -3.943 1.00 0.00 H new ATOM 407 N LYS A 27 1.242 6.314 1.764 1.00 0.00 N ATOM 408 CA LYS A 27 1.791 6.951 2.978 1.00 0.00 C ATOM 409 C LYS A 27 2.842 6.075 3.673 1.00 0.00 C ATOM 410 O LYS A 27 3.877 6.592 4.086 1.00 0.00 O ATOM 411 CB LYS A 27 0.650 7.321 3.940 1.00 0.00 C ATOM 412 CG LYS A 27 -0.143 8.537 3.435 1.00 0.00 C ATOM 413 CD LYS A 27 -1.337 8.838 4.352 1.00 0.00 C ATOM 414 CE LYS A 27 -2.094 10.069 3.838 1.00 0.00 C ATOM 415 NZ LYS A 27 -3.237 10.419 4.723 1.00 0.00 N ATOM 0 H LYS A 27 0.238 6.140 1.815 1.00 0.00 H new ATOM 0 HA LYS A 27 2.304 7.862 2.671 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.021 6.470 4.054 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.060 7.537 4.926 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.511 9.407 3.387 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.497 8.349 2.422 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.006 7.978 4.387 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.989 9.013 5.370 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.411 10.916 3.773 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.460 9.877 2.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.725 11.256 4.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.901 9.620 4.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.885 10.627 5.679 1.00 0.00 H new ATOM 429 N HIS A 28 2.636 4.758 3.735 1.00 0.00 N ATOM 430 CA HIS A 28 3.625 3.799 4.242 1.00 0.00 C ATOM 431 C HIS A 28 4.917 3.791 3.406 1.00 0.00 C ATOM 432 O HIS A 28 6.013 3.874 3.962 1.00 0.00 O ATOM 433 CB HIS A 28 2.983 2.404 4.299 1.00 0.00 C ATOM 434 CG HIS A 28 3.975 1.292 4.508 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.534 0.927 5.706 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.533 0.502 3.539 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.403 -0.066 5.481 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.447 -0.373 4.162 1.00 0.00 N ATOM 0 H HIS A 28 1.767 4.320 3.431 1.00 0.00 H new ATOM 0 HA HIS A 28 3.922 4.105 5.245 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.251 2.383 5.106 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.440 2.225 3.371 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.323 1.342 6.614 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.312 0.542 2.483 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.988 -0.555 6.245 1.00 0.00 H new ATOM 446 N ILE A 29 4.812 3.752 2.072 1.00 0.00 N ATOM 447 CA ILE A 29 5.968 3.799 1.161 1.00 0.00 C ATOM 448 C ILE A 29 6.726 5.128 1.323 1.00 0.00 C ATOM 449 O ILE A 29 7.951 5.120 1.441 1.00 0.00 O ATOM 450 CB ILE A 29 5.513 3.540 -0.296 1.00 0.00 C ATOM 451 CG1 ILE A 29 4.980 2.097 -0.474 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.659 3.774 -1.298 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.130 1.919 -1.741 1.00 0.00 C ATOM 0 H ILE A 29 3.916 3.686 1.588 1.00 0.00 H new ATOM 0 HA ILE A 29 6.668 3.005 1.420 1.00 0.00 H new ATOM 0 HB ILE A 29 4.710 4.249 -0.499 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.823 1.407 -0.510 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.383 1.827 0.397 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.302 3.583 -2.310 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.003 4.806 -1.223 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.484 3.099 -1.071 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.787 0.886 -1.807 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.268 2.585 -1.698 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.730 2.159 -2.619 1.00 0.00 H new ATOM 465 N ARG A 30 6.017 6.259 1.421 1.00 0.00 N ATOM 466 CA ARG A 30 6.607 7.595 1.650 1.00 0.00 C ATOM 467 C ARG A 30 7.228 7.778 3.045 1.00 0.00 C ATOM 468 O ARG A 30 8.037 8.687 3.225 1.00 0.00 O ATOM 469 CB ARG A 30 5.542 8.672 1.379 1.00 0.00 C ATOM 470 CG ARG A 30 5.208 8.791 -0.118 1.00 0.00 C ATOM 471 CD ARG A 30 4.058 9.779 -0.338 1.00 0.00 C ATOM 472 NE ARG A 30 3.727 9.908 -1.771 1.00 0.00 N ATOM 473 CZ ARG A 30 2.749 10.626 -2.293 1.00 0.00 C ATOM 474 NH1 ARG A 30 1.939 11.337 -1.559 1.00 0.00 N ATOM 475 NH2 ARG A 30 2.561 10.645 -3.581 1.00 0.00 N ATOM 0 H ARG A 30 5.000 6.278 1.343 1.00 0.00 H new ATOM 0 HA ARG A 30 7.439 7.698 0.953 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.635 8.433 1.934 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.897 9.634 1.748 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.089 9.122 -0.667 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.935 7.813 -0.514 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.178 9.444 0.212 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.332 10.755 0.063 1.00 0.00 H new ATOM 0 HE ARG A 30 4.314 9.390 -2.425 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.049 11.351 -0.545 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.195 11.879 -1.999 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.171 10.103 -4.193 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.804 11.202 -3.978 1.00 0.00 H new ATOM 489 N ASP A 31 6.890 6.928 4.017 1.00 0.00 N ATOM 490 CA ASP A 31 7.432 6.965 5.384 1.00 0.00 C ATOM 491 C ASP A 31 8.611 5.997 5.608 1.00 0.00 C ATOM 492 O ASP A 31 9.575 6.358 6.287 1.00 0.00 O ATOM 493 CB ASP A 31 6.293 6.694 6.377 1.00 0.00 C ATOM 494 CG ASP A 31 6.752 6.865 7.835 1.00 0.00 C ATOM 495 OD1 ASP A 31 6.972 8.022 8.267 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.871 5.849 8.560 1.00 0.00 O ATOM 0 H ASP A 31 6.216 6.176 3.876 1.00 0.00 H new ATOM 0 HA ASP A 31 7.847 7.960 5.549 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.465 7.374 6.175 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.917 5.681 6.231 1.00 0.00 H new ATOM 501 N MET A 32 8.560 4.786 5.033 1.00 0.00 N ATOM 502 CA MET A 32 9.535 3.708 5.286 1.00 0.00 C ATOM 503 C MET A 32 10.456 3.372 4.099 1.00 0.00 C ATOM 504 O MET A 32 11.518 2.780 4.306 1.00 0.00 O ATOM 505 CB MET A 32 8.801 2.436 5.748 1.00 0.00 C ATOM 506 CG MET A 32 7.976 2.653 7.024 1.00 0.00 C ATOM 507 SD MET A 32 7.521 1.147 7.930 1.00 0.00 S ATOM 508 CE MET A 32 9.123 0.684 8.648 1.00 0.00 C ATOM 0 H MET A 32 7.831 4.522 4.370 1.00 0.00 H new ATOM 0 HA MET A 32 10.191 4.090 6.068 1.00 0.00 H new ATOM 0 HB2 MET A 32 8.143 2.092 4.950 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.530 1.645 5.923 1.00 0.00 H new ATOM 0 HG2 MET A 32 8.540 3.302 7.694 1.00 0.00 H new ATOM 0 HG3 MET A 32 7.063 3.186 6.758 1.00 0.00 H new ATOM 0 HE1 MET A 32 8.984 -0.140 9.348 1.00 0.00 H new ATOM 0 HE2 MET A 32 9.802 0.374 7.853 1.00 0.00 H new ATOM 0 HE3 MET A 32 9.547 1.539 9.174 1.00 0.00 H new ATOM 518 N HIS A 33 10.067 3.721 2.869 1.00 0.00 N ATOM 519 CA HIS A 33 10.718 3.289 1.619 1.00 0.00 C ATOM 520 C HIS A 33 10.868 4.457 0.615 1.00 0.00 C ATOM 521 O HIS A 33 10.750 4.279 -0.601 1.00 0.00 O ATOM 522 CB HIS A 33 9.934 2.105 1.015 1.00 0.00 C ATOM 523 CG HIS A 33 9.520 1.024 1.987 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.335 0.306 2.831 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.243 0.581 2.190 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.576 -0.547 3.536 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.278 -0.436 3.171 1.00 0.00 N ATOM 0 H HIS A 33 9.266 4.331 2.706 1.00 0.00 H new ATOM 0 HA HIS A 33 11.730 2.956 1.847 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.038 2.496 0.533 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.544 1.651 0.234 1.00 0.00 H new ATOM 0 HD1 HIS A 33 11.347 0.405 2.908 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.359 0.945 1.687 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.949 -1.226 4.288 1.00 0.00 H new ATOM 535 N ASP A 34 11.083 5.675 1.123 1.00 0.00 N ATOM 536 CA ASP A 34 11.023 6.923 0.353 1.00 0.00 C ATOM 537 C ASP A 34 12.044 7.007 -0.812 1.00 0.00 C ATOM 538 O ASP A 34 13.218 6.662 -0.621 1.00 0.00 O ATOM 539 CB ASP A 34 11.142 8.129 1.299 1.00 0.00 C ATOM 540 CG ASP A 34 12.512 8.254 1.995 1.00 0.00 C ATOM 541 OD1 ASP A 34 12.794 7.464 2.930 1.00 0.00 O ATOM 542 OD2 ASP A 34 13.288 9.179 1.652 1.00 0.00 O ATOM 0 H ASP A 34 11.309 5.825 2.106 1.00 0.00 H new ATOM 0 HA ASP A 34 10.049 6.938 -0.135 1.00 0.00 H new ATOM 0 HB2 ASP A 34 10.950 9.041 0.733 1.00 0.00 H new ATOM 0 HB3 ASP A 34 10.365 8.057 2.061 1.00 0.00 H new ATOM 547 N PRO A 35 11.641 7.485 -2.012 1.00 0.00 N ATOM 548 CA PRO A 35 12.545 7.683 -3.151 1.00 0.00 C ATOM 549 C PRO A 35 13.650 8.724 -2.905 1.00 0.00 C ATOM 550 O PRO A 35 13.480 9.671 -2.132 1.00 0.00 O ATOM 551 CB PRO A 35 11.657 8.108 -4.329 1.00 0.00 C ATOM 552 CG PRO A 35 10.290 7.538 -3.969 1.00 0.00 C ATOM 553 CD PRO A 35 10.263 7.681 -2.448 1.00 0.00 C ATOM 0 HA PRO A 35 13.084 6.755 -3.342 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.624 9.192 -4.436 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.023 7.706 -5.273 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.481 8.093 -4.443 1.00 0.00 H new ATOM 0 HG3 PRO A 35 10.189 6.498 -4.281 1.00 0.00 H new ATOM 0 HD2 PRO A 35 9.894 8.663 -2.153 1.00 0.00 H new ATOM 0 HD3 PRO A 35 9.600 6.943 -1.996 1.00 0.00 H new ATOM 561 N GLN A 36 14.772 8.583 -3.621 1.00 0.00 N ATOM 562 CA GLN A 36 15.931 9.490 -3.531 1.00 0.00 C ATOM 563 C GLN A 36 15.765 10.827 -4.289 1.00 0.00 C ATOM 564 O GLN A 36 16.569 11.743 -4.100 1.00 0.00 O ATOM 565 CB GLN A 36 17.205 8.741 -3.970 1.00 0.00 C ATOM 566 CG GLN A 36 17.232 8.364 -5.463 1.00 0.00 C ATOM 567 CD GLN A 36 18.518 7.629 -5.836 1.00 0.00 C ATOM 568 OE1 GLN A 36 18.571 6.409 -5.924 1.00 0.00 O ATOM 569 NE2 GLN A 36 19.610 8.333 -6.060 1.00 0.00 N ATOM 0 H GLN A 36 14.906 7.825 -4.290 1.00 0.00 H new ATOM 0 HA GLN A 36 16.015 9.785 -2.485 1.00 0.00 H new ATOM 0 HB2 GLN A 36 18.073 9.362 -3.748 1.00 0.00 H new ATOM 0 HB3 GLN A 36 17.302 7.833 -3.375 1.00 0.00 H new ATOM 0 HG2 GLN A 36 16.373 7.735 -5.695 1.00 0.00 H new ATOM 0 HG3 GLN A 36 17.140 9.266 -6.068 1.00 0.00 H new ATOM 0 HE21 GLN A 36 19.584 9.350 -5.991 1.00 0.00 H new ATOM 0 HE22 GLN A 36 20.481 7.860 -6.302 1.00 0.00 H new ATOM 578 N ASP A 37 14.743 10.944 -5.148 1.00 0.00 N ATOM 579 CA ASP A 37 14.433 12.121 -5.986 1.00 0.00 C ATOM 580 C ASP A 37 12.917 12.330 -6.180 1.00 0.00 C ATOM 581 O ASP A 37 12.203 11.349 -6.490 1.00 0.00 O ATOM 582 CB ASP A 37 15.148 11.981 -7.347 1.00 0.00 C ATOM 583 CG ASP A 37 14.905 13.186 -8.284 1.00 0.00 C ATOM 584 OD1 ASP A 37 15.485 14.275 -8.039 1.00 0.00 O ATOM 585 OD2 ASP A 37 14.167 13.044 -9.290 1.00 0.00 O ATOM 586 OXT ASP A 37 12.449 13.478 -5.998 1.00 0.00 O ATOM 0 H ASP A 37 14.075 10.186 -5.288 1.00 0.00 H new ATOM 0 HA ASP A 37 14.798 13.007 -5.467 1.00 0.00 H new ATOM 0 HB2 ASP A 37 16.219 11.869 -7.179 1.00 0.00 H new ATOM 0 HB3 ASP A 37 14.806 11.071 -7.839 1.00 0.00 H new TER 591 ASP A 37 HETATM 592 ZN ZN A 101 6.734 -1.559 3.384 1.00 0.00 ZN