USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 299 hydrogens (28 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 Single : A 1 LYS N :NH3+ -115:sc= 0.0491 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -114:sc= -1.98 (180deg=-3.77!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 134:sc= -1.32 (180deg=-4.47!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -51:sc= 0.347 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= -0.181 X(o=-0.18,f=-0.12) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= -0.0763 X(o=-0.076,f=-0.012) USER MOD Single : A 101 NAG O3 : rot 180:sc= 0 USER MOD Single : A 101 NAG O4 : rot 150:sc= -0.0267 USER MOD Single : A 101 NAG O6 : rot -24:sc= 0.00975 USER MOD Single : A 102 NAG O3 : rot 180:sc= 0 USER MOD Single : A 102 NAG O4 : rot 150:sc= -0.0313 USER MOD Single : A 102 NAG O6 : rot -8:sc= 0.353 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.340 -1.611 -3.535 1.00 0.00 N ATOM 2 CA LYS A 1 2.750 -1.161 -4.860 1.00 0.00 C ATOM 3 C LYS A 1 4.269 -1.042 -4.949 1.00 0.00 C ATOM 4 O LYS A 1 4.968 -0.952 -3.940 1.00 0.00 O ATOM 5 CB LYS A 1 2.103 0.187 -5.186 1.00 0.00 C ATOM 6 CG LYS A 1 0.721 0.064 -5.805 1.00 0.00 C ATOM 7 CD LYS A 1 -0.095 1.329 -5.602 1.00 0.00 C ATOM 8 CE LYS A 1 -1.420 1.264 -6.347 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.479 0.600 -5.538 1.00 0.00 N ATOM 0 H1 LYS A 1 1.896 -2.548 -3.609 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.173 -1.670 -2.915 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.658 -0.935 -3.135 1.00 0.00 H new ATOM 0 HA LYS A 1 2.418 -1.902 -5.587 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.032 0.777 -4.272 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.751 0.736 -5.870 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.816 -0.142 -6.871 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.197 -0.783 -5.362 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.281 1.476 -4.538 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.476 2.191 -5.948 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.740 2.273 -6.607 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.284 0.722 -7.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.366 0.575 -6.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.185 -0.371 -5.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -2.627 1.132 -4.656 1.00 0.00 H new ATOM 23 N PRO A 2 4.792 -1.040 -6.184 1.00 0.00 N ATOM 24 CA PRO A 2 6.232 -0.931 -6.433 1.00 0.00 C ATOM 25 C PRO A 2 6.776 0.453 -6.095 1.00 0.00 C ATOM 26 O PRO A 2 6.088 1.267 -5.479 1.00 0.00 O ATOM 27 CB PRO A 2 6.354 -1.201 -7.935 1.00 0.00 C ATOM 28 CG PRO A 2 5.028 -0.819 -8.497 1.00 0.00 C ATOM 29 CD PRO A 2 4.017 -1.144 -7.432 1.00 0.00 C ATOM 0 HA PRO A 2 6.806 -1.621 -5.814 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.157 -0.612 -8.379 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.581 -2.249 -8.132 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.002 0.241 -8.749 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.820 -1.370 -9.414 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.181 -0.445 -7.445 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.600 -2.142 -7.564 1.00 0.00 H new ATOM 37 N ALA A 3 8.014 0.713 -6.502 1.00 0.00 N ATOM 38 CA ALA A 3 8.648 2.000 -6.244 1.00 0.00 C ATOM 39 C ALA A 3 8.366 2.987 -7.372 1.00 0.00 C ATOM 40 O ALA A 3 8.969 4.058 -7.437 1.00 0.00 O ATOM 41 CB ALA A 3 10.148 1.822 -6.060 1.00 0.00 C ATOM 0 H ALA A 3 8.598 0.050 -7.012 1.00 0.00 H new ATOM 0 HA ALA A 3 8.226 2.407 -5.325 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.609 2.791 -5.868 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.335 1.158 -5.216 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.577 1.389 -6.964 1.00 0.00 H new ATOM 47 N TRP A 4 7.447 2.619 -8.257 1.00 0.00 N ATOM 48 CA TRP A 4 7.085 3.473 -9.383 1.00 0.00 C ATOM 49 C TRP A 4 5.741 4.152 -9.142 1.00 0.00 C ATOM 50 O TRP A 4 5.586 5.348 -9.389 1.00 0.00 O ATOM 51 CB TRP A 4 7.033 2.655 -10.674 1.00 0.00 C ATOM 52 CG TRP A 4 7.794 1.366 -10.592 1.00 0.00 C ATOM 53 CD1 TRP A 4 9.080 1.199 -10.163 1.00 0.00 C ATOM 54 CD2 TRP A 4 7.316 0.064 -10.948 1.00 0.00 C ATOM 55 NE1 TRP A 4 9.430 -0.128 -10.232 1.00 0.00 N ATOM 56 CE2 TRP A 4 8.365 -0.845 -10.710 1.00 0.00 C ATOM 57 CE3 TRP A 4 6.103 -0.422 -11.444 1.00 0.00 C ATOM 58 CZ2 TRP A 4 8.237 -2.210 -10.952 1.00 0.00 C ATOM 59 CZ3 TRP A 4 5.977 -1.777 -11.683 1.00 0.00 C ATOM 60 CH2 TRP A 4 7.038 -2.658 -11.437 1.00 0.00 C ATOM 0 H TRP A 4 6.939 1.735 -8.217 1.00 0.00 H new ATOM 0 HA TRP A 4 7.848 4.245 -9.481 1.00 0.00 H new ATOM 0 HB2 TRP A 4 5.993 2.439 -10.917 1.00 0.00 H new ATOM 0 HB3 TRP A 4 7.434 3.254 -11.492 1.00 0.00 H new ATOM 0 HD1 TRP A 4 9.727 1.993 -9.820 1.00 0.00 H new ATOM 0 HE1 TRP A 4 10.336 -0.516 -9.970 1.00 0.00 H new ATOM 0 HE3 TRP A 4 5.279 0.249 -11.637 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 9.054 -2.891 -10.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 5.044 -2.164 -12.066 1.00 0.00 H new ATOM 0 HH2 TRP A 4 6.907 -3.712 -11.634 1.00 0.00 H new ATOM 71 N CYS A 5 4.772 3.381 -8.659 1.00 0.00 N ATOM 72 CA CYS A 5 3.441 3.908 -8.385 1.00 0.00 C ATOM 73 C CYS A 5 3.348 4.436 -6.956 1.00 0.00 C ATOM 74 O CYS A 5 4.358 4.563 -6.264 1.00 0.00 O ATOM 75 CB CYS A 5 2.385 2.824 -8.609 1.00 0.00 C ATOM 76 SG CYS A 5 2.639 1.840 -10.121 1.00 0.00 S ATOM 0 H CYS A 5 4.884 2.389 -8.449 1.00 0.00 H new ATOM 0 HA CYS A 5 3.256 4.734 -9.072 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.379 2.154 -7.749 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.402 3.293 -8.654 1.00 0.00 H new ATOM 81 N TRP A 6 2.131 4.741 -6.522 1.00 0.00 N ATOM 82 CA TRP A 6 1.906 5.255 -5.176 1.00 0.00 C ATOM 83 C TRP A 6 0.471 4.999 -4.728 1.00 0.00 C ATOM 84 O TRP A 6 0.226 4.622 -3.582 1.00 0.00 O ATOM 85 CB TRP A 6 2.211 6.753 -5.122 1.00 0.00 C ATOM 86 CG TRP A 6 2.905 7.172 -3.862 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.233 7.452 -3.711 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.306 7.359 -2.575 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.496 7.800 -2.408 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.330 7.752 -1.691 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.003 7.234 -2.083 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.090 8.018 -0.346 1.00 0.00 C ATOM 93 CZ3 TRP A 6 0.767 7.498 -0.748 1.00 0.00 C ATOM 94 CH2 TRP A 6 1.806 7.888 0.108 1.00 0.00 C ATOM 0 H TRP A 6 1.285 4.641 -7.082 1.00 0.00 H new ATOM 0 HA TRP A 6 2.578 4.730 -4.497 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.832 7.021 -5.977 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.279 7.310 -5.218 1.00 0.00 H new ATOM 0 HD1 TRP A 6 4.969 7.407 -4.500 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.411 8.053 -2.035 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.195 6.936 -2.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.889 8.317 0.316 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.235 7.402 -0.357 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.589 8.090 1.146 1.00 0.00 H new ATOM 105 N TYR A 7 -0.474 5.206 -5.639 1.00 0.00 N ATOM 106 CA TYR A 7 -1.885 4.999 -5.336 1.00 0.00 C ATOM 107 C TYR A 7 -2.750 5.265 -6.564 1.00 0.00 C ATOM 108 O TYR A 7 -2.245 5.383 -7.681 1.00 0.00 O ATOM 109 CB TYR A 7 -2.320 5.909 -4.186 1.00 0.00 C ATOM 110 CG TYR A 7 -3.202 5.220 -3.169 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.767 4.084 -2.499 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.471 5.706 -2.879 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.570 3.451 -1.570 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.280 5.080 -1.950 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.825 3.953 -1.299 1.00 0.00 C ATOM 116 OH TYR A 7 -5.628 3.326 -0.373 1.00 0.00 O ATOM 0 H TYR A 7 -0.288 5.517 -6.593 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.018 3.959 -5.038 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.433 6.295 -3.683 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.853 6.767 -4.595 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.784 3.689 -2.708 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.831 6.588 -3.388 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.217 2.568 -1.059 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.263 5.471 -1.735 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.479 3.807 -0.299 1.00 0.00 H new ATOM 126 N THR A 8 -4.059 5.358 -6.350 1.00 0.00 N ATOM 127 CA THR A 8 -4.996 5.609 -7.437 1.00 0.00 C ATOM 128 C THR A 8 -5.361 7.087 -7.519 1.00 0.00 C ATOM 129 O THR A 8 -6.420 7.448 -8.032 1.00 0.00 O ATOM 130 CB THR A 8 -6.285 4.783 -7.270 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.968 3.474 -6.783 1.00 0.00 O ATOM 132 CG2 THR A 8 -7.031 4.671 -8.591 1.00 0.00 C ATOM 0 H THR A 8 -4.494 5.263 -5.432 1.00 0.00 H new ATOM 0 HA THR A 8 -4.497 5.309 -8.359 1.00 0.00 H new ATOM 0 HB THR A 8 -6.926 5.293 -6.551 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.793 2.955 -6.678 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.938 4.083 -8.448 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.296 5.667 -8.945 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.394 4.182 -9.328 1.00 0.00 H new ATOM 140 N LEU A 9 -4.476 7.938 -7.010 1.00 0.00 N ATOM 141 CA LEU A 9 -4.705 9.379 -7.026 1.00 0.00 C ATOM 142 C LEU A 9 -4.657 9.922 -8.451 1.00 0.00 C ATOM 143 O LEU A 9 -5.296 10.926 -8.764 1.00 0.00 O ATOM 144 CB LEU A 9 -3.662 10.090 -6.162 1.00 0.00 C ATOM 145 CG LEU A 9 -4.071 10.377 -4.717 1.00 0.00 C ATOM 146 CD1 LEU A 9 -5.147 11.451 -4.669 1.00 0.00 C ATOM 147 CD2 LEU A 9 -4.555 9.104 -4.037 1.00 0.00 C ATOM 0 H LEU A 9 -3.594 7.655 -6.582 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.697 9.569 -6.617 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.756 9.484 -6.149 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.406 11.035 -6.641 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.197 10.744 -4.179 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.425 11.641 -3.632 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.765 12.369 -5.117 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.023 11.114 -5.223 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.842 9.327 -3.009 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.416 8.708 -4.576 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.755 8.364 -4.038 1.00 0.00 H new ATOM 159 N ALA A 10 -3.898 9.250 -9.310 1.00 0.00 N ATOM 160 CA ALA A 10 -3.771 9.662 -10.702 1.00 0.00 C ATOM 161 C ALA A 10 -3.086 11.020 -10.812 1.00 0.00 C ATOM 162 O ALA A 10 -3.680 11.989 -11.284 1.00 0.00 O ATOM 163 CB ALA A 10 -5.139 9.703 -11.367 1.00 0.00 C ATOM 0 H ALA A 10 -3.362 8.417 -9.066 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.151 8.929 -11.217 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.029 10.012 -12.406 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.592 8.712 -11.329 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.777 10.414 -10.842 1.00 0.00 H new ATOM 169 N MET A 11 -1.834 11.083 -10.371 1.00 0.00 N ATOM 170 CA MET A 11 -1.068 12.324 -10.421 1.00 0.00 C ATOM 171 C MET A 11 -1.084 12.917 -11.826 1.00 0.00 C ATOM 172 O MET A 11 -1.721 13.942 -12.071 1.00 0.00 O ATOM 173 CB MET A 11 0.375 12.076 -9.976 1.00 0.00 C ATOM 174 CG MET A 11 0.486 11.461 -8.590 1.00 0.00 C ATOM 175 SD MET A 11 0.251 12.670 -7.273 1.00 0.00 S ATOM 176 CE MET A 11 -0.986 11.846 -6.274 1.00 0.00 C ATOM 0 H MET A 11 -1.328 10.290 -9.975 1.00 0.00 H new ATOM 0 HA MET A 11 -1.534 13.036 -9.740 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.861 11.418 -10.697 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.918 13.021 -9.990 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.256 10.669 -8.488 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.466 10.996 -8.480 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.916 12.414 -6.305 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.160 10.843 -6.664 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.636 11.779 -5.244 1.00 0.00 H new ATOM 186 N CYS A 12 -0.380 12.266 -12.746 1.00 0.00 N ATOM 187 CA CYS A 12 -0.313 12.729 -14.127 1.00 0.00 C ATOM 188 C CYS A 12 -1.712 12.934 -14.701 1.00 0.00 C ATOM 189 O CYS A 12 -2.687 12.376 -14.201 1.00 0.00 O ATOM 190 CB CYS A 12 0.461 11.726 -14.986 1.00 0.00 C ATOM 191 SG CYS A 12 -0.439 10.176 -15.311 1.00 0.00 S ATOM 0 H CYS A 12 0.152 11.416 -12.560 1.00 0.00 H new ATOM 0 HA CYS A 12 0.209 13.686 -14.138 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.710 12.195 -15.938 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.403 11.490 -14.490 1.00 0.00 H new ATOM 196 N GLY A 13 -1.801 13.739 -15.755 1.00 0.00 N ATOM 197 CA GLY A 13 -3.083 14.004 -16.380 1.00 0.00 C ATOM 198 C GLY A 13 -3.698 15.308 -15.912 1.00 0.00 C ATOM 199 O GLY A 13 -4.365 16.000 -16.681 1.00 0.00 O ATOM 0 H GLY A 13 -1.008 14.212 -16.187 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.957 14.033 -17.462 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.767 13.184 -16.161 1.00 0.00 H new ATOM 203 N ALA A 14 -3.475 15.645 -14.646 1.00 0.00 N ATOM 204 CA ALA A 14 -4.012 16.874 -14.076 1.00 0.00 C ATOM 205 C ALA A 14 -2.965 17.983 -14.078 1.00 0.00 C ATOM 206 O ALA A 14 -3.037 18.919 -13.283 1.00 0.00 O ATOM 207 CB ALA A 14 -4.517 16.625 -12.662 1.00 0.00 C ATOM 0 H ALA A 14 -2.926 15.083 -13.995 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.848 17.197 -14.696 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.915 17.552 -12.249 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.303 15.870 -12.684 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.695 16.274 -12.039 1.00 0.00 H new ATOM 213 N GLY A 15 -1.991 17.870 -14.976 1.00 0.00 N ATOM 214 CA GLY A 15 -0.943 18.869 -15.063 1.00 0.00 C ATOM 215 C GLY A 15 0.347 18.415 -14.409 1.00 0.00 C ATOM 216 O GLY A 15 1.414 18.969 -14.675 1.00 0.00 O ATOM 0 H GLY A 15 -1.909 17.104 -15.645 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.753 19.102 -16.111 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.283 19.790 -14.589 1.00 0.00 H new ATOM 220 N TYR A 16 0.250 17.406 -13.551 1.00 0.00 N ATOM 221 CA TYR A 16 1.417 16.880 -12.854 1.00 0.00 C ATOM 222 C TYR A 16 2.527 16.526 -13.840 1.00 0.00 C ATOM 223 O TYR A 16 3.711 16.587 -13.507 1.00 0.00 O ATOM 224 CB TYR A 16 1.035 15.646 -12.035 1.00 0.00 C ATOM 225 CG TYR A 16 0.706 15.955 -10.592 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.477 16.599 -10.251 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.578 15.603 -9.569 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.782 16.884 -8.934 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.281 15.883 -8.249 1.00 0.00 C ATOM 230 CZ TYR A 16 0.100 16.524 -7.937 1.00 0.00 C ATOM 231 OH TYR A 16 -0.200 16.805 -6.624 1.00 0.00 O ATOM 0 H TYR A 16 -0.626 16.936 -13.321 1.00 0.00 H new ATOM 0 HA TYR A 16 1.786 17.654 -12.181 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.175 15.164 -12.500 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.857 14.931 -12.066 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.170 16.882 -11.029 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.504 15.102 -9.810 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.706 17.386 -8.687 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.970 15.602 -7.466 1.00 0.00 H new ATOM 0 HH TYR A 16 0.525 16.485 -6.047 1.00 0.00 H new ATOM 241 N ASP A 17 2.135 16.158 -15.054 1.00 0.00 N ATOM 242 CA ASP A 17 3.095 15.796 -16.091 1.00 0.00 C ATOM 243 C ASP A 17 2.874 16.627 -17.350 1.00 0.00 C ATOM 244 O ASP A 17 2.049 17.541 -17.366 1.00 0.00 O ATOM 245 CB ASP A 17 2.983 14.307 -16.422 1.00 0.00 C ATOM 246 CG ASP A 17 3.325 13.423 -15.238 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.642 13.533 -14.198 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.274 12.621 -15.352 1.00 0.00 O ATOM 0 H ASP A 17 1.159 16.102 -15.345 1.00 0.00 H new ATOM 0 HA ASP A 17 4.096 16.002 -15.712 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.969 14.087 -16.755 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.649 14.071 -17.252 1.00 0.00 H new ATOM 253 N SER A 18 3.618 16.306 -18.403 1.00 0.00 N ATOM 254 CA SER A 18 3.508 17.026 -19.666 1.00 0.00 C ATOM 255 C SER A 18 2.363 16.472 -20.510 1.00 0.00 C ATOM 256 O SER A 18 2.656 15.505 -21.211 1.00 0.00 O ATOM 257 CB SER A 18 4.821 16.936 -20.446 1.00 0.00 C ATOM 258 OG SER A 18 5.691 18.002 -20.105 1.00 0.00 O ATOM 0 H SER A 18 4.304 15.551 -18.407 1.00 0.00 H new ATOM 0 HA SER A 18 3.298 18.072 -19.442 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.308 15.984 -20.236 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.614 16.959 -21.516 1.00 0.00 H new ATOM 263 N GLY A 19 1.227 16.512 -19.795 1.00 0.00 N ATOM 264 CA GLY A 19 0.268 15.424 -19.850 1.00 0.00 C ATOM 265 C GLY A 19 0.874 14.145 -20.393 1.00 0.00 C ATOM 266 O GLY A 19 0.665 13.793 -21.555 1.00 0.00 O ATOM 0 H GLY A 19 0.962 17.282 -19.181 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.126 15.240 -18.851 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.575 15.718 -20.476 1.00 0.00 H new ATOM 270 N THR A 20 1.629 13.445 -19.551 1.00 0.00 N ATOM 271 CA THR A 20 2.270 12.200 -19.953 1.00 0.00 C ATOM 272 C THR A 20 2.469 11.274 -18.759 1.00 0.00 C ATOM 273 O THR A 20 2.853 11.715 -17.675 1.00 0.00 O ATOM 274 CB THR A 20 3.634 12.459 -20.620 1.00 0.00 C ATOM 275 OG1 THR A 20 4.096 11.269 -21.269 1.00 0.00 O ATOM 276 CG2 THR A 20 4.660 12.915 -19.594 1.00 0.00 C ATOM 0 H THR A 20 1.811 13.720 -18.586 1.00 0.00 H new ATOM 0 HA THR A 20 1.607 11.722 -20.674 1.00 0.00 H new ATOM 0 HB THR A 20 3.508 13.250 -21.360 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.963 11.443 -21.692 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.615 13.092 -20.088 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.319 13.837 -19.123 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.782 12.143 -18.834 1.00 0.00 H new ATOM 284 N CYS A 21 2.207 9.987 -18.963 1.00 0.00 N ATOM 285 CA CYS A 21 2.358 8.997 -17.904 1.00 0.00 C ATOM 286 C CYS A 21 3.262 7.853 -18.353 1.00 0.00 C ATOM 287 O CYS A 21 3.816 7.880 -19.452 1.00 0.00 O ATOM 288 CB CYS A 21 0.990 8.450 -17.490 1.00 0.00 C ATOM 289 SG CYS A 21 -0.280 9.732 -17.243 1.00 0.00 S ATOM 0 H CYS A 21 1.889 9.605 -19.854 1.00 0.00 H new ATOM 0 HA CYS A 21 2.821 9.486 -17.047 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.643 7.753 -18.253 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.102 7.882 -16.566 1.00 0.00 H new ATOM 294 N ASP A 22 3.405 6.849 -17.495 1.00 0.00 N ATOM 295 CA ASP A 22 4.240 5.694 -17.803 1.00 0.00 C ATOM 296 C ASP A 22 3.800 4.474 -16.999 1.00 0.00 C ATOM 297 O ASP A 22 3.169 3.561 -17.532 1.00 0.00 O ATOM 298 CB ASP A 22 5.709 6.008 -17.514 1.00 0.00 C ATOM 299 CG ASP A 22 6.529 6.160 -18.780 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.339 5.349 -19.710 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.361 7.089 -18.840 1.00 0.00 O ATOM 0 H ASP A 22 2.954 6.812 -16.581 1.00 0.00 H new ATOM 0 HA ASP A 22 4.126 5.468 -18.863 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.773 6.927 -16.931 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.134 5.212 -16.903 1.00 0.00 H new ATOM 306 N TYR A 23 4.137 4.466 -15.714 1.00 0.00 N ATOM 307 CA TYR A 23 3.780 3.358 -14.837 1.00 0.00 C ATOM 308 C TYR A 23 2.266 3.249 -14.687 1.00 0.00 C ATOM 309 O TYR A 23 1.735 2.176 -14.398 1.00 0.00 O ATOM 310 CB TYR A 23 4.429 3.537 -13.464 1.00 0.00 C ATOM 311 CG TYR A 23 5.882 3.950 -13.529 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.810 3.187 -14.227 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.327 5.102 -12.893 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.139 3.560 -14.289 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.653 5.483 -12.952 1.00 0.00 C ATOM 316 CZ TYR A 23 8.555 4.709 -13.651 1.00 0.00 C ATOM 317 OH TYR A 23 9.878 5.085 -13.710 1.00 0.00 O ATOM 0 H TYR A 23 4.657 5.215 -15.257 1.00 0.00 H new ATOM 0 HA TYR A 23 4.149 2.437 -15.288 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.872 4.287 -12.903 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.351 2.602 -12.910 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.487 2.287 -14.730 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.624 5.710 -12.343 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.848 2.955 -14.834 1.00 0.00 H new ATOM 0 HE2 TYR A 23 7.982 6.383 -12.453 1.00 0.00 H new ATOM 0 HH TYR A 23 10.004 5.918 -13.209 1.00 0.00 H new ATOM 327 N MET A 24 1.576 4.367 -14.885 1.00 0.00 N ATOM 328 CA MET A 24 0.122 4.398 -14.773 1.00 0.00 C ATOM 329 C MET A 24 -0.523 3.498 -15.822 1.00 0.00 C ATOM 330 O MET A 24 -1.460 2.756 -15.526 1.00 0.00 O ATOM 331 CB MET A 24 -0.392 5.831 -14.927 1.00 0.00 C ATOM 332 CG MET A 24 -0.105 6.713 -13.723 1.00 0.00 C ATOM 333 SD MET A 24 1.497 7.534 -13.830 1.00 0.00 S ATOM 334 CE MET A 24 2.489 6.478 -12.777 1.00 0.00 C ATOM 0 H MET A 24 2.000 5.264 -15.124 1.00 0.00 H new ATOM 0 HA MET A 24 -0.150 4.027 -13.785 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.063 6.278 -15.811 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.468 5.806 -15.100 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.889 7.465 -13.633 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.139 6.107 -12.817 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.435 6.257 -13.271 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.682 6.985 -11.832 1.00 0.00 H new ATOM 0 HE3 MET A 24 1.954 5.548 -12.587 1.00 0.00 H new ATOM 344 N TYR A 25 -0.016 3.569 -17.048 1.00 0.00 N ATOM 345 CA TYR A 25 -0.545 2.762 -18.141 1.00 0.00 C ATOM 346 C TYR A 25 -0.265 1.280 -17.910 1.00 0.00 C ATOM 347 O TYR A 25 -0.789 0.420 -18.618 1.00 0.00 O ATOM 348 CB TYR A 25 0.065 3.206 -19.472 1.00 0.00 C ATOM 349 CG TYR A 25 -0.565 4.458 -20.039 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.609 5.633 -19.300 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.117 4.465 -21.314 1.00 0.00 C ATOM 352 CE1 TYR A 25 -1.184 6.779 -19.814 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.693 5.606 -21.837 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.725 6.761 -21.083 1.00 0.00 C ATOM 355 OH TYR A 25 -2.299 7.900 -21.600 1.00 0.00 O ATOM 0 H TYR A 25 0.760 4.177 -17.310 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.625 2.908 -18.177 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.133 3.377 -19.334 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.037 2.398 -20.196 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.186 5.651 -18.306 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.095 3.562 -21.906 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.210 7.684 -19.226 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.116 5.594 -22.831 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.631 7.718 -22.504 1.00 0.00 H new ATOM 365 N SER A 26 0.564 0.990 -16.912 1.00 0.00 N ATOM 366 CA SER A 26 0.917 -0.387 -16.588 1.00 0.00 C ATOM 367 C SER A 26 -0.112 -1.004 -15.645 1.00 0.00 C ATOM 368 O SER A 26 0.207 -1.891 -14.853 1.00 0.00 O ATOM 369 CB SER A 26 2.307 -0.443 -15.951 1.00 0.00 C ATOM 370 OG SER A 26 2.791 -1.774 -15.901 1.00 0.00 O ATOM 0 H SER A 26 1.003 1.690 -16.314 1.00 0.00 H new ATOM 0 HA SER A 26 0.926 -0.961 -17.514 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.998 0.177 -16.522 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.266 -0.029 -14.943 1.00 0.00 H new ATOM 0 HG SER A 26 2.115 -2.353 -15.490 1.00 0.00 H new ATOM 376 N HIS A 27 -1.350 -0.528 -15.737 1.00 0.00 N ATOM 377 CA HIS A 27 -2.428 -1.032 -14.893 1.00 0.00 C ATOM 378 C HIS A 27 -2.061 -0.918 -13.417 1.00 0.00 C ATOM 379 O HIS A 27 -2.143 -1.892 -12.669 1.00 0.00 O ATOM 380 CB HIS A 27 -2.739 -2.488 -15.242 1.00 0.00 C ATOM 381 CG HIS A 27 -4.118 -2.917 -14.849 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.398 -3.553 -13.658 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.301 -2.796 -15.495 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.692 -3.807 -13.590 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.264 -3.357 -14.692 1.00 0.00 N ATOM 0 H HIS A 27 -1.631 0.206 -16.387 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.314 -0.425 -15.077 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.616 -2.630 -16.316 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.012 -3.134 -14.749 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.459 -2.342 -16.462 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.197 -4.299 -12.772 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.258 -3.416 -14.911 1.00 0.00 H new ATOM 393 N CYS A 28 -1.654 0.278 -13.004 1.00 0.00 N ATOM 394 CA CYS A 28 -1.273 0.520 -11.618 1.00 0.00 C ATOM 395 C CYS A 28 -2.206 1.537 -10.967 1.00 0.00 C ATOM 396 O CYS A 28 -2.264 1.648 -9.742 1.00 0.00 O ATOM 397 CB CYS A 28 0.172 1.017 -11.544 1.00 0.00 C ATOM 398 SG CYS A 28 1.092 0.416 -10.091 1.00 0.00 S ATOM 0 H CYS A 28 -1.580 1.095 -13.610 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.355 -0.422 -11.075 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.698 0.708 -12.447 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.170 2.107 -11.534 1.00 0.00 H new ATOM 403 N PHE A 29 -2.935 2.277 -11.795 1.00 0.00 N ATOM 404 CA PHE A 29 -3.866 3.286 -11.301 1.00 0.00 C ATOM 405 C PHE A 29 -5.297 2.954 -11.713 1.00 0.00 C ATOM 406 O PHE A 29 -6.255 3.374 -11.065 1.00 0.00 O ATOM 407 CB PHE A 29 -3.479 4.669 -11.828 1.00 0.00 C ATOM 408 CG PHE A 29 -2.329 5.292 -11.089 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.114 4.633 -10.989 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.462 6.537 -10.496 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.055 5.203 -10.309 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.406 7.113 -9.815 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.201 6.445 -9.722 1.00 0.00 C ATOM 0 H PHE A 29 -2.900 2.198 -12.811 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.812 3.292 -10.212 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.221 4.587 -12.884 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.344 5.329 -11.762 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.994 3.663 -11.448 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.402 7.064 -10.567 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.886 4.678 -10.236 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.523 8.084 -9.356 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.626 6.893 -9.191 1.00 0.00 H new ATOM 423 N GLY A 30 -5.434 2.197 -12.798 1.00 0.00 N ATOM 424 CA GLY A 30 -6.750 1.822 -13.280 1.00 0.00 C ATOM 425 C GLY A 30 -7.377 2.894 -14.148 1.00 0.00 C ATOM 426 O GLY A 30 -8.599 3.044 -14.178 1.00 0.00 O ATOM 0 H GLY A 30 -4.657 1.837 -13.351 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.674 0.896 -13.850 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.401 1.621 -12.429 1.00 0.00 H new ATOM 430 N VAL A 31 -6.539 3.645 -14.857 1.00 0.00 N ATOM 431 CA VAL A 31 -7.018 4.710 -15.730 1.00 0.00 C ATOM 432 C VAL A 31 -7.005 4.271 -17.190 1.00 0.00 C ATOM 433 O VAL A 31 -7.847 4.692 -17.984 1.00 0.00 O ATOM 434 CB VAL A 31 -6.166 5.984 -15.581 1.00 0.00 C ATOM 435 CG1 VAL A 31 -6.385 6.616 -14.215 1.00 0.00 C ATOM 436 CG2 VAL A 31 -4.694 5.669 -15.802 1.00 0.00 C ATOM 0 H VAL A 31 -5.525 3.535 -14.843 1.00 0.00 H new ATOM 0 HA VAL A 31 -8.042 4.930 -15.429 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.479 6.700 -16.341 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.775 7.515 -14.128 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -7.437 6.879 -14.100 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.101 5.908 -13.437 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.106 6.581 -15.693 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.365 4.935 -15.067 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.555 5.265 -16.805 1.00 0.00 H new ATOM 446 N LYS A 32 -6.045 3.422 -17.538 1.00 0.00 N ATOM 447 CA LYS A 32 -5.922 2.923 -18.903 1.00 0.00 C ATOM 448 C LYS A 32 -7.249 2.356 -19.397 1.00 0.00 C ATOM 449 O LYS A 32 -7.959 1.676 -18.656 1.00 0.00 O ATOM 450 CB LYS A 32 -4.836 1.847 -18.978 1.00 0.00 C ATOM 451 CG LYS A 32 -4.828 1.082 -20.291 1.00 0.00 C ATOM 452 CD LYS A 32 -3.449 0.524 -20.602 1.00 0.00 C ATOM 453 CE LYS A 32 -2.616 1.512 -21.404 1.00 0.00 C ATOM 454 NZ LYS A 32 -1.825 0.835 -22.468 1.00 0.00 N ATOM 0 H LYS A 32 -5.340 3.064 -16.894 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.643 3.758 -19.545 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.862 2.315 -18.834 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.976 1.143 -18.158 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -5.549 0.266 -20.242 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.146 1.741 -21.099 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.934 0.283 -19.672 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.549 -0.407 -21.161 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.271 2.256 -21.857 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.942 2.046 -20.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.271 1.542 -22.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.181 0.143 -22.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.469 0.346 -23.122 1.00 0.00 H new ATOM 468 N HIS A 33 -7.578 2.640 -20.653 1.00 0.00 N ATOM 469 CA HIS A 33 -8.819 2.157 -21.247 1.00 0.00 C ATOM 470 C HIS A 33 -8.534 1.165 -22.370 1.00 0.00 C ATOM 471 O HIS A 33 -9.247 0.175 -22.533 1.00 0.00 O ATOM 472 CB HIS A 33 -9.643 3.329 -21.781 1.00 0.00 C ATOM 473 CG HIS A 33 -8.846 4.300 -22.596 1.00 0.00 C ATOM 474 ND1 HIS A 33 -8.247 5.420 -22.059 1.00 0.00 N ATOM 475 CD2 HIS A 33 -8.547 4.312 -23.917 1.00 0.00 C ATOM 476 CE1 HIS A 33 -7.617 6.080 -23.014 1.00 0.00 C ATOM 477 NE2 HIS A 33 -7.784 5.429 -24.151 1.00 0.00 N ATOM 0 H HIS A 33 -7.002 3.202 -21.279 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.389 1.646 -20.472 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.459 2.941 -22.390 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -10.095 3.857 -20.941 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -8.852 3.579 -24.650 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.060 6.996 -22.887 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -7.407 5.711 -25.056 1.00 0.00 H new ATOM 485 N SER A 34 -7.488 1.439 -23.144 1.00 0.00 N ATOM 486 CA SER A 34 -7.112 0.573 -24.255 1.00 0.00 C ATOM 487 C SER A 34 -6.642 -0.787 -23.749 1.00 0.00 C ATOM 488 O SER A 34 -6.205 -0.919 -22.606 1.00 0.00 O ATOM 489 CB SER A 34 -6.010 1.229 -25.089 1.00 0.00 C ATOM 490 OG SER A 34 -4.822 1.386 -24.332 1.00 0.00 O ATOM 0 H SER A 34 -6.886 2.254 -23.022 1.00 0.00 H new ATOM 0 HA SER A 34 -7.992 0.423 -24.881 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.806 0.621 -25.970 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.349 2.202 -25.445 1.00 0.00 H new ATOM 0 HG SER A 34 -4.133 1.806 -24.888 1.00 0.00 H new ATOM 496 N SER A 35 -6.735 -1.796 -24.609 1.00 0.00 N ATOM 497 CA SER A 35 -6.323 -3.148 -24.249 1.00 0.00 C ATOM 498 C SER A 35 -4.899 -3.426 -24.722 1.00 0.00 C ATOM 499 O SER A 35 -4.678 -3.819 -25.866 1.00 0.00 O ATOM 500 CB SER A 35 -7.283 -4.174 -24.855 1.00 0.00 C ATOM 501 OG SER A 35 -8.621 -3.907 -24.474 1.00 0.00 O ATOM 0 H SER A 35 -7.092 -1.703 -25.560 1.00 0.00 H new ATOM 0 HA SER A 35 -6.350 -3.233 -23.163 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.201 -4.156 -25.942 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.002 -5.176 -24.530 1.00 0.00 H new ATOM 0 HG SER A 35 -9.215 -4.575 -24.875 1.00 0.00 H new ATOM 507 N GLY A 36 -3.935 -3.217 -23.830 1.00 0.00 N ATOM 508 CA GLY A 36 -2.544 -3.450 -24.173 1.00 0.00 C ATOM 509 C GLY A 36 -1.926 -2.279 -24.910 1.00 0.00 C ATOM 510 O GLY A 36 -2.516 -1.203 -24.987 1.00 0.00 O ATOM 0 H GLY A 36 -4.093 -2.891 -22.877 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.976 -3.644 -23.263 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.470 -4.345 -24.791 1.00 0.00 H new ATOM 514 N GLY A 37 -0.730 -2.488 -25.453 1.00 0.00 N ATOM 515 CA GLY A 37 -0.050 -1.432 -26.179 1.00 0.00 C ATOM 516 C GLY A 37 0.872 -1.969 -27.256 1.00 0.00 C ATOM 517 O GLY A 37 0.500 -2.030 -28.427 1.00 0.00 O ATOM 0 H GLY A 37 -0.220 -3.370 -25.403 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.790 -0.773 -26.634 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.527 -0.828 -25.479 1.00 0.00 H new ATOM 521 N GLY A 38 2.079 -2.359 -26.860 1.00 0.00 N ATOM 522 CA GLY A 38 3.038 -2.887 -27.813 1.00 0.00 C ATOM 523 C GLY A 38 3.744 -1.794 -28.591 1.00 0.00 C ATOM 524 O GLY A 38 3.243 -0.676 -28.699 1.00 0.00 O ATOM 0 H GLY A 38 2.410 -2.319 -25.896 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.778 -3.488 -27.284 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.526 -3.551 -28.509 1.00 0.00 H new ATOM 528 N GLY A 39 4.914 -2.117 -29.133 1.00 0.00 N ATOM 529 CA GLY A 39 5.673 -1.143 -29.897 1.00 0.00 C ATOM 530 C GLY A 39 6.356 -0.118 -29.013 1.00 0.00 C ATOM 531 O GLY A 39 6.235 1.086 -29.239 1.00 0.00 O ATOM 0 H GLY A 39 5.350 -3.036 -29.057 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.423 -1.660 -30.495 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.007 -0.632 -30.593 1.00 0.00 H new ATOM 535 N SER A 40 7.074 -0.596 -28.001 1.00 0.00 N ATOM 536 CA SER A 40 7.774 0.287 -27.077 1.00 0.00 C ATOM 537 C SER A 40 9.105 0.746 -27.666 1.00 0.00 C ATOM 538 O SER A 40 10.084 0.000 -27.670 1.00 0.00 O ATOM 539 CB SER A 40 8.012 -0.422 -25.742 1.00 0.00 C ATOM 540 OG SER A 40 8.225 0.513 -24.698 1.00 0.00 O ATOM 0 H SER A 40 7.186 -1.590 -27.801 1.00 0.00 H new ATOM 0 HA SER A 40 7.149 1.164 -26.909 1.00 0.00 H new ATOM 0 HB2 SER A 40 7.154 -1.050 -25.502 1.00 0.00 H new ATOM 0 HB3 SER A 40 8.876 -1.081 -25.826 1.00 0.00 H new ATOM 0 HG SER A 40 8.373 0.035 -23.856 1.00 0.00 H new ATOM 546 N TYR A 41 9.131 1.978 -28.162 1.00 0.00 N ATOM 547 CA TYR A 41 10.339 2.536 -28.757 1.00 0.00 C ATOM 548 C TYR A 41 10.234 4.053 -28.882 1.00 0.00 C ATOM 549 O TYR A 41 9.138 4.614 -28.872 1.00 0.00 O ATOM 550 CB TYR A 41 10.590 1.916 -30.132 1.00 0.00 C ATOM 551 CG TYR A 41 12.052 1.865 -30.516 1.00 0.00 C ATOM 552 CD1 TYR A 41 12.655 2.929 -31.176 1.00 0.00 C ATOM 553 CD2 TYR A 41 12.829 0.752 -30.221 1.00 0.00 C ATOM 554 CE1 TYR A 41 13.989 2.886 -31.529 1.00 0.00 C ATOM 555 CE2 TYR A 41 14.165 0.701 -30.569 1.00 0.00 C ATOM 556 CZ TYR A 41 14.740 1.771 -31.223 1.00 0.00 C ATOM 557 OH TYR A 41 16.071 1.724 -31.573 1.00 0.00 O ATOM 0 H TYR A 41 8.330 2.609 -28.164 1.00 0.00 H new ATOM 0 HA TYR A 41 11.178 2.300 -28.102 1.00 0.00 H new ATOM 0 HB2 TYR A 41 10.184 0.904 -30.145 1.00 0.00 H new ATOM 0 HB3 TYR A 41 10.045 2.487 -30.884 1.00 0.00 H new ATOM 0 HD1 TYR A 41 12.070 3.804 -31.417 1.00 0.00 H new ATOM 0 HD2 TYR A 41 12.381 -0.088 -29.711 1.00 0.00 H new ATOM 0 HE1 TYR A 41 14.442 3.721 -32.042 1.00 0.00 H new ATOM 0 HE2 TYR A 41 14.756 -0.171 -30.331 1.00 0.00 H new ATOM 0 HH TYR A 41 16.455 0.870 -31.284 1.00 0.00 H new ATOM 567 N HIS A 42 11.382 4.712 -29.001 1.00 0.00 N ATOM 568 CA HIS A 42 11.421 6.164 -29.130 1.00 0.00 C ATOM 569 C HIS A 42 11.480 6.578 -30.598 1.00 0.00 C ATOM 570 O HIS A 42 12.187 7.519 -30.960 1.00 0.00 O ATOM 571 CB HIS A 42 12.625 6.732 -28.379 1.00 0.00 C ATOM 572 CG HIS A 42 12.415 6.833 -26.899 1.00 0.00 C ATOM 573 ND1 HIS A 42 13.411 7.205 -26.021 1.00 0.00 N ATOM 574 CD2 HIS A 42 11.314 6.609 -26.144 1.00 0.00 C ATOM 575 CE1 HIS A 42 12.932 7.203 -24.790 1.00 0.00 C ATOM 576 NE2 HIS A 42 11.662 6.846 -24.837 1.00 0.00 N ATOM 0 H HIS A 42 12.298 4.263 -29.011 1.00 0.00 H new ATOM 0 HA HIS A 42 10.507 6.567 -28.694 1.00 0.00 H new ATOM 0 HB2 HIS A 42 13.493 6.102 -28.572 1.00 0.00 H new ATOM 0 HB3 HIS A 42 12.855 7.722 -28.773 1.00 0.00 H new ATOM 0 HD2 HIS A 42 10.343 6.301 -26.503 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.486 7.451 -23.897 1.00 0.00 H new ATOM 0 HE2 HIS A 42 11.040 6.760 -24.033 1.00 0.00 H new ATOM 584 N CYS A 43 10.734 5.869 -31.438 1.00 0.00 N ATOM 585 CA CYS A 43 10.703 6.161 -32.866 1.00 0.00 C ATOM 586 C CYS A 43 9.712 7.281 -33.170 1.00 0.00 C ATOM 587 O CYS A 43 9.977 8.097 -34.052 1.00 0.00 O ATOM 588 CB CYS A 43 10.329 4.905 -33.656 1.00 0.00 C ATOM 589 SG CYS A 43 10.843 4.945 -35.403 1.00 0.00 S ATOM 0 H CYS A 43 10.143 5.088 -31.154 1.00 0.00 H new ATOM 0 HA CYS A 43 11.698 6.489 -33.167 1.00 0.00 H new ATOM 0 HB2 CYS A 43 10.782 4.038 -33.175 1.00 0.00 H new ATOM 0 HB3 CYS A 43 9.249 4.768 -33.609 1.00 0.00 H new TER 594 CYS A 43 HETATM 595 C1 NAG A 101 6.124 19.225 -20.630 1.00 0.00 C HETATM 596 C2 NAG A 101 6.512 20.278 -19.591 1.00 0.00 C HETATM 597 C3 NAG A 101 6.849 21.590 -20.307 1.00 0.00 C HETATM 598 C4 NAG A 101 7.908 21.306 -21.378 1.00 0.00 C HETATM 599 C5 NAG A 101 7.413 20.175 -22.282 1.00 0.00 C HETATM 600 C6 NAG A 101 8.451 19.907 -23.374 1.00 0.00 C HETATM 601 C7 NAG A 101 5.291 19.758 -17.547 1.00 0.00 C HETATM 602 C8 NAG A 101 4.141 19.982 -16.601 1.00 0.00 C HETATM 603 N2 NAG A 101 5.394 20.496 -18.671 1.00 0.00 N HETATM 604 O3 NAG A 101 7.359 22.539 -19.370 1.00 0.00 O HETATM 605 O4 NAG A 101 8.129 22.480 -22.160 1.00 0.00 O HETATM 606 O5 NAG A 101 7.218 18.991 -21.513 1.00 0.00 O HETATM 607 O6 NAG A 101 7.989 18.855 -24.224 1.00 0.00 O HETATM 608 O7 NAG A 101 6.125 18.914 -17.298 1.00 0.00 O HETATM 0 HO6 NAG A 101 7.346 18.299 -23.736 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.055 22.489 -22.482 1.00 0.00 H new HETATM 0 HO3 NAG A 101 7.574 23.375 -19.835 1.00 0.00 H new HETATM 0 HN2 NAG A 101 4.693 21.206 -18.880 1.00 0.00 H new HETATM 0 H83 NAG A 101 4.162 21.010 -16.239 1.00 0.00 H new HETATM 0 H82 NAG A 101 3.201 19.800 -17.122 1.00 0.00 H new HETATM 0 H81 NAG A 101 4.226 19.298 -15.756 1.00 0.00 H new HETATM 0 H62 NAG A 101 8.622 20.812 -23.958 1.00 0.00 H new HETATM 0 H61 NAG A 101 9.405 19.633 -22.924 1.00 0.00 H new HETATM 0 H5 NAG A 101 6.467 20.467 -22.738 1.00 0.00 H new HETATM 0 H4 NAG A 101 8.843 21.014 -20.900 1.00 0.00 H new HETATM 0 H3 NAG A 101 5.950 21.999 -20.768 1.00 0.00 H new HETATM 0 H2 NAG A 101 7.379 19.934 -19.027 1.00 0.00 H new HETATM 623 C1 NAG A 102 10.018 4.448 -37.142 1.00 0.00 C HETATM 624 C2 NAG A 102 9.575 3.642 -38.364 1.00 0.00 C HETATM 625 C3 NAG A 102 9.222 4.608 -39.500 1.00 0.00 C HETATM 626 C4 NAG A 102 8.200 5.625 -38.980 1.00 0.00 C HETATM 627 C5 NAG A 102 8.748 6.280 -37.711 1.00 0.00 C HETATM 628 C6 NAG A 102 7.746 7.320 -37.203 1.00 0.00 C HETATM 629 C7 NAG A 102 10.756 1.512 -38.291 1.00 0.00 C HETATM 630 C8 NAG A 102 11.874 0.604 -38.731 1.00 0.00 C HETATM 631 N2 NAG A 102 10.662 2.760 -38.792 1.00 0.00 N HETATM 632 O3 NAG A 102 8.663 3.886 -40.598 1.00 0.00 O HETATM 633 O4 NAG A 102 7.968 6.626 -39.972 1.00 0.00 O HETATM 634 O5 NAG A 102 8.954 5.290 -36.706 1.00 0.00 O HETATM 635 O6 NAG A 102 8.258 7.938 -36.021 1.00 0.00 O HETATM 636 O7 NAG A 102 9.938 1.120 -37.486 1.00 0.00 O HETATM 0 HO6 NAG A 102 9.072 7.474 -35.736 1.00 0.00 H new HETATM 0 HO4 NAG A 102 7.051 6.963 -39.889 1.00 0.00 H new HETATM 0 HO3 NAG A 102 8.438 4.510 -41.319 1.00 0.00 H new HETATM 0 HN2 NAG A 102 11.349 3.090 -39.470 1.00 0.00 H new HETATM 0 H83 NAG A 102 11.815 0.450 -39.808 1.00 0.00 H new HETATM 0 H82 NAG A 102 12.832 1.059 -38.481 1.00 0.00 H new HETATM 0 H81 NAG A 102 11.785 -0.356 -38.222 1.00 0.00 H new HETATM 0 H62 NAG A 102 7.566 8.073 -37.971 1.00 0.00 H new HETATM 0 H61 NAG A 102 6.788 6.845 -36.992 1.00 0.00 H new HETATM 0 H5 NAG A 102 9.698 6.765 -37.938 1.00 0.00 H new HETATM 0 H4 NAG A 102 7.261 5.118 -38.758 1.00 0.00 H new HETATM 0 H3 NAG A 102 10.122 5.121 -39.839 1.00 0.00 H new HETATM 0 H2 NAG A 102 8.704 3.039 -38.109 1.00 0.00 H new