USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 266 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 17 TYR OH : rot -8:sc= -0.217 USER MOD Set 1.2: A 24 ASN :FLIP amide:sc= -0.279 F(o=-3,f=-0.5) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -53:sc= 0.645 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 8 LYS NZ :NH3+ 158:sc= -0.0849 (180deg=-0.408) USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00387) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 140:sc=-0.00157 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -171:sc=-0.00804 (180deg=-0.191) USER MOD Single : A 30 ASN : amide:sc= 0.203 X(o=0.2,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.602 -20.028 1.833 1.00 0.00 N ATOM 2 CA GLY A 1 2.693 -18.585 1.720 1.00 0.00 C ATOM 3 C GLY A 1 3.716 -18.147 0.690 1.00 0.00 C ATOM 4 O GLY A 1 3.784 -18.708 -0.404 1.00 0.00 O ATOM 0 H1 GLY A 1 1.890 -20.276 2.549 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.325 -20.431 0.915 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.526 -20.413 2.116 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.716 -18.182 1.451 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.956 -18.164 2.690 1.00 0.00 H new ATOM 8 N SER A 2 4.512 -17.142 1.040 1.00 0.00 N ATOM 9 CA SER A 2 5.533 -16.626 0.135 1.00 0.00 C ATOM 10 C SER A 2 4.967 -16.430 -1.268 1.00 0.00 C ATOM 11 O SER A 2 5.573 -16.843 -2.257 1.00 0.00 O ATOM 12 CB SER A 2 6.730 -17.577 0.087 1.00 0.00 C ATOM 13 OG SER A 2 7.522 -17.461 1.256 1.00 0.00 O ATOM 0 H SER A 2 4.470 -16.669 1.943 1.00 0.00 H new ATOM 0 HA SER A 2 5.863 -15.658 0.513 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.379 -18.604 -0.017 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.338 -17.357 -0.791 1.00 0.00 H new ATOM 0 HG SER A 2 8.279 -18.081 1.201 1.00 0.00 H new ATOM 19 N SER A 3 3.801 -15.798 -1.346 1.00 0.00 N ATOM 20 CA SER A 3 3.150 -15.551 -2.627 1.00 0.00 C ATOM 21 C SER A 3 2.806 -16.863 -3.325 1.00 0.00 C ATOM 22 O SER A 3 3.010 -17.011 -4.529 1.00 0.00 O ATOM 23 CB SER A 3 4.051 -14.703 -3.526 1.00 0.00 C ATOM 24 OG SER A 3 3.396 -14.371 -4.738 1.00 0.00 O ATOM 0 H SER A 3 3.287 -15.448 -0.537 1.00 0.00 H new ATOM 0 HA SER A 3 2.224 -15.008 -2.436 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.338 -13.791 -3.002 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.970 -15.248 -3.743 1.00 0.00 H new ATOM 0 HG SER A 3 3.063 -15.188 -5.164 1.00 0.00 H new ATOM 30 N GLY A 4 2.283 -17.815 -2.557 1.00 0.00 N ATOM 31 CA GLY A 4 1.920 -19.104 -3.118 1.00 0.00 C ATOM 32 C GLY A 4 0.425 -19.349 -3.084 1.00 0.00 C ATOM 33 O GLY A 4 -0.309 -18.873 -3.950 1.00 0.00 O ATOM 0 H GLY A 4 2.104 -17.717 -1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.271 -19.161 -4.148 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.427 -19.894 -2.564 1.00 0.00 H new ATOM 37 N SER A 5 -0.028 -20.096 -2.082 1.00 0.00 N ATOM 38 CA SER A 5 -1.446 -20.409 -1.943 1.00 0.00 C ATOM 39 C SER A 5 -2.255 -19.148 -1.659 1.00 0.00 C ATOM 40 O SER A 5 -1.735 -18.171 -1.121 1.00 0.00 O ATOM 41 CB SER A 5 -1.657 -21.428 -0.820 1.00 0.00 C ATOM 42 OG SER A 5 -2.791 -22.238 -1.074 1.00 0.00 O ATOM 0 H SER A 5 0.566 -20.495 -1.355 1.00 0.00 H new ATOM 0 HA SER A 5 -1.792 -20.838 -2.883 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.772 -22.056 -0.723 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.783 -20.907 0.129 1.00 0.00 H new ATOM 0 HG SER A 5 -2.903 -22.882 -0.344 1.00 0.00 H new ATOM 48 N SER A 6 -3.533 -19.177 -2.024 1.00 0.00 N ATOM 49 CA SER A 6 -4.415 -18.036 -1.813 1.00 0.00 C ATOM 50 C SER A 6 -4.303 -17.520 -0.382 1.00 0.00 C ATOM 51 O SER A 6 -4.625 -18.227 0.572 1.00 0.00 O ATOM 52 CB SER A 6 -5.864 -18.421 -2.116 1.00 0.00 C ATOM 53 OG SER A 6 -6.073 -18.565 -3.510 1.00 0.00 O ATOM 0 H SER A 6 -3.980 -19.979 -2.468 1.00 0.00 H new ATOM 0 HA SER A 6 -4.108 -17.241 -2.493 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.109 -19.355 -1.610 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.536 -17.659 -1.721 1.00 0.00 H new ATOM 0 HG SER A 6 -7.006 -18.813 -3.677 1.00 0.00 H new ATOM 59 N GLY A 7 -3.842 -16.280 -0.240 1.00 0.00 N ATOM 60 CA GLY A 7 -3.695 -15.690 1.077 1.00 0.00 C ATOM 61 C GLY A 7 -4.310 -14.307 1.165 1.00 0.00 C ATOM 62 O GLY A 7 -5.380 -14.130 1.747 1.00 0.00 O ATOM 0 H GLY A 7 -3.568 -15.675 -1.014 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.162 -16.340 1.817 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.636 -15.630 1.329 1.00 0.00 H new ATOM 66 N LYS A 8 -3.631 -13.322 0.586 1.00 0.00 N ATOM 67 CA LYS A 8 -4.116 -11.947 0.601 1.00 0.00 C ATOM 68 C LYS A 8 -4.165 -11.372 -0.811 1.00 0.00 C ATOM 69 O LYS A 8 -3.326 -11.675 -1.660 1.00 0.00 O ATOM 70 CB LYS A 8 -3.219 -11.078 1.485 1.00 0.00 C ATOM 71 CG LYS A 8 -3.654 -11.039 2.940 1.00 0.00 C ATOM 72 CD LYS A 8 -3.283 -12.321 3.667 1.00 0.00 C ATOM 73 CE LYS A 8 -1.881 -12.245 4.252 1.00 0.00 C ATOM 74 NZ LYS A 8 -1.799 -11.263 5.369 1.00 0.00 N ATOM 0 H LYS A 8 -2.743 -13.451 0.101 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.127 -11.949 1.009 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.197 -11.452 1.430 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.208 -10.062 1.090 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.187 -10.189 3.438 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.732 -10.887 2.995 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.001 -12.509 4.465 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.345 -13.163 2.977 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.584 -13.230 4.612 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.176 -11.965 3.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.983 -11.491 5.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.686 -10.305 4.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.670 -11.307 5.935 1.00 0.00 H new ATOM 88 N PRO A 9 -5.169 -10.521 -1.070 1.00 0.00 N ATOM 89 CA PRO A 9 -5.350 -9.885 -2.379 1.00 0.00 C ATOM 90 C PRO A 9 -4.268 -8.852 -2.675 1.00 0.00 C ATOM 91 O PRO A 9 -3.886 -8.652 -3.829 1.00 0.00 O ATOM 92 CB PRO A 9 -6.717 -9.207 -2.257 1.00 0.00 C ATOM 93 CG PRO A 9 -6.895 -8.971 -0.797 1.00 0.00 C ATOM 94 CD PRO A 9 -6.205 -10.115 -0.106 1.00 0.00 C ATOM 0 HA PRO A 9 -5.287 -10.605 -3.195 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.746 -8.271 -2.815 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.510 -9.840 -2.655 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.461 -8.016 -0.500 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.952 -8.936 -0.533 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.770 -9.807 0.845 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.896 -10.930 0.109 1.00 0.00 H new ATOM 102 N PHE A 10 -3.777 -8.199 -1.627 1.00 0.00 N ATOM 103 CA PHE A 10 -2.738 -7.186 -1.776 1.00 0.00 C ATOM 104 C PHE A 10 -1.524 -7.521 -0.915 1.00 0.00 C ATOM 105 O PHE A 10 -1.571 -7.423 0.311 1.00 0.00 O ATOM 106 CB PHE A 10 -3.283 -5.807 -1.395 1.00 0.00 C ATOM 107 CG PHE A 10 -4.605 -5.488 -2.033 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.661 -4.943 -3.305 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.791 -5.732 -1.359 1.00 0.00 C ATOM 110 CE1 PHE A 10 -5.876 -4.648 -3.895 1.00 0.00 C ATOM 111 CE2 PHE A 10 -7.008 -5.439 -1.944 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.051 -4.895 -3.213 1.00 0.00 C ATOM 0 H PHE A 10 -4.081 -8.353 -0.666 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.427 -7.171 -2.821 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.389 -5.754 -0.311 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.557 -5.046 -1.682 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.745 -4.746 -3.842 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.764 -6.156 -0.366 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.906 -4.225 -4.888 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.926 -5.635 -1.409 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.001 -4.663 -3.671 1.00 0.00 H new ATOM 122 N LYS A 11 -0.436 -7.918 -1.567 1.00 0.00 N ATOM 123 CA LYS A 11 0.792 -8.268 -0.864 1.00 0.00 C ATOM 124 C LYS A 11 1.956 -7.405 -1.339 1.00 0.00 C ATOM 125 O LYS A 11 2.446 -7.566 -2.458 1.00 0.00 O ATOM 126 CB LYS A 11 1.121 -9.747 -1.074 1.00 0.00 C ATOM 127 CG LYS A 11 2.497 -10.143 -0.567 1.00 0.00 C ATOM 128 CD LYS A 11 2.488 -10.394 0.932 1.00 0.00 C ATOM 129 CE LYS A 11 3.720 -11.168 1.375 1.00 0.00 C ATOM 130 NZ LYS A 11 3.524 -12.639 1.252 1.00 0.00 N ATOM 0 H LYS A 11 -0.380 -8.005 -2.582 1.00 0.00 H new ATOM 0 HA LYS A 11 0.637 -8.084 0.199 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.369 -10.353 -0.569 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.055 -9.978 -2.137 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.832 -11.041 -1.085 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.213 -9.355 -0.801 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.445 -9.442 1.461 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.591 -10.950 1.203 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.576 -10.864 0.773 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.953 -10.918 2.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.397 -13.130 1.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.745 -12.938 1.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.293 -12.877 0.266 1.00 0.00 H new ATOM 144 N CYS A 12 2.396 -6.488 -0.483 1.00 0.00 N ATOM 145 CA CYS A 12 3.504 -5.600 -0.815 1.00 0.00 C ATOM 146 C CYS A 12 4.659 -6.380 -1.436 1.00 0.00 C ATOM 147 O CYS A 12 5.096 -7.397 -0.898 1.00 0.00 O ATOM 148 CB CYS A 12 3.986 -4.862 0.435 1.00 0.00 C ATOM 149 SG CYS A 12 5.392 -3.742 0.142 1.00 0.00 S ATOM 0 H CYS A 12 2.002 -6.341 0.446 1.00 0.00 H new ATOM 0 HA CYS A 12 3.147 -4.872 -1.543 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.157 -4.287 0.846 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.271 -5.595 1.190 1.00 0.00 H new ATOM 154 N SER A 13 5.150 -5.895 -2.573 1.00 0.00 N ATOM 155 CA SER A 13 6.252 -6.548 -3.269 1.00 0.00 C ATOM 156 C SER A 13 7.574 -6.299 -2.548 1.00 0.00 C ATOM 157 O SER A 13 8.526 -7.068 -2.689 1.00 0.00 O ATOM 158 CB SER A 13 6.342 -6.044 -4.711 1.00 0.00 C ATOM 159 OG SER A 13 7.304 -6.777 -5.449 1.00 0.00 O ATOM 0 H SER A 13 4.802 -5.053 -3.031 1.00 0.00 H new ATOM 0 HA SER A 13 6.059 -7.621 -3.277 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.367 -6.131 -5.191 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.606 -4.986 -4.714 1.00 0.00 H new ATOM 0 HG SER A 13 7.341 -6.436 -6.367 1.00 0.00 H new ATOM 165 N LEU A 14 7.625 -5.220 -1.776 1.00 0.00 N ATOM 166 CA LEU A 14 8.829 -4.868 -1.032 1.00 0.00 C ATOM 167 C LEU A 14 9.029 -5.805 0.155 1.00 0.00 C ATOM 168 O LEU A 14 10.058 -6.473 0.265 1.00 0.00 O ATOM 169 CB LEU A 14 8.746 -3.420 -0.544 1.00 0.00 C ATOM 170 CG LEU A 14 8.198 -2.404 -1.547 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.869 -1.092 -0.852 1.00 0.00 C ATOM 172 CD2 LEU A 14 9.193 -2.178 -2.675 1.00 0.00 C ATOM 0 H LEU A 14 6.847 -4.573 -1.649 1.00 0.00 H new ATOM 0 HA LEU A 14 9.683 -4.971 -1.701 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.120 -3.394 0.348 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.744 -3.101 -0.243 1.00 0.00 H new ATOM 0 HG LEU A 14 7.279 -2.804 -1.975 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.480 -0.381 -1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.119 -1.267 -0.081 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.771 -0.686 -0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.786 -1.452 -3.379 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.129 -1.800 -2.264 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.378 -3.120 -3.191 1.00 0.00 H new ATOM 184 N CYS A 15 8.039 -5.852 1.039 1.00 0.00 N ATOM 185 CA CYS A 15 8.104 -6.709 2.217 1.00 0.00 C ATOM 186 C CYS A 15 6.981 -7.742 2.201 1.00 0.00 C ATOM 187 O CYS A 15 6.198 -7.807 1.254 1.00 0.00 O ATOM 188 CB CYS A 15 8.020 -5.867 3.491 1.00 0.00 C ATOM 189 SG CYS A 15 6.420 -5.029 3.724 1.00 0.00 S ATOM 0 H CYS A 15 7.181 -5.306 0.962 1.00 0.00 H new ATOM 0 HA CYS A 15 9.058 -7.236 2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.210 -6.509 4.351 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.811 -5.117 3.471 1.00 0.00 H new ATOM 194 N GLU A 16 6.910 -8.547 3.256 1.00 0.00 N ATOM 195 CA GLU A 16 5.884 -9.577 3.363 1.00 0.00 C ATOM 196 C GLU A 16 4.601 -9.006 3.961 1.00 0.00 C ATOM 197 O GLU A 16 3.821 -9.726 4.586 1.00 0.00 O ATOM 198 CB GLU A 16 6.385 -10.741 4.220 1.00 0.00 C ATOM 199 CG GLU A 16 5.597 -12.026 4.023 1.00 0.00 C ATOM 200 CD GLU A 16 5.950 -13.089 5.045 1.00 0.00 C ATOM 201 OE1 GLU A 16 7.156 -13.303 5.287 1.00 0.00 O ATOM 202 OE2 GLU A 16 5.019 -13.708 5.602 1.00 0.00 O ATOM 0 H GLU A 16 7.551 -8.506 4.049 1.00 0.00 H new ATOM 0 HA GLU A 16 5.666 -9.942 2.359 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.433 -10.928 3.987 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.339 -10.454 5.270 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.531 -11.807 4.085 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.785 -12.413 3.022 1.00 0.00 H new ATOM 209 N TYR A 17 4.390 -7.710 3.765 1.00 0.00 N ATOM 210 CA TYR A 17 3.204 -7.041 4.287 1.00 0.00 C ATOM 211 C TYR A 17 2.030 -7.181 3.323 1.00 0.00 C ATOM 212 O TYR A 17 2.152 -6.890 2.133 1.00 0.00 O ATOM 213 CB TYR A 17 3.497 -5.561 4.539 1.00 0.00 C ATOM 214 CG TYR A 17 2.326 -4.802 5.121 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.277 -4.378 4.314 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.267 -4.509 6.478 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.205 -3.684 4.841 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.199 -3.817 7.014 1.00 0.00 C ATOM 219 CZ TYR A 17 0.170 -3.407 6.192 1.00 0.00 C ATOM 220 OH TYR A 17 -0.895 -2.716 6.722 1.00 0.00 O ATOM 0 H TYR A 17 5.025 -7.101 3.248 1.00 0.00 H new ATOM 0 HA TYR A 17 2.935 -7.517 5.230 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.346 -5.478 5.217 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.792 -5.093 3.600 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.300 -4.595 3.256 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.071 -4.828 7.125 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.601 -3.360 4.199 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.170 -3.598 8.071 1.00 0.00 H new ATOM 0 HH TYR A 17 -1.465 -2.386 5.996 1.00 0.00 H new ATOM 230 N ALA A 18 0.894 -7.630 3.846 1.00 0.00 N ATOM 231 CA ALA A 18 -0.303 -7.807 3.033 1.00 0.00 C ATOM 232 C ALA A 18 -1.562 -7.492 3.834 1.00 0.00 C ATOM 233 O ALA A 18 -1.577 -7.610 5.060 1.00 0.00 O ATOM 234 CB ALA A 18 -0.365 -9.226 2.486 1.00 0.00 C ATOM 0 H ALA A 18 0.777 -7.878 4.829 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.251 -7.109 2.197 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.264 -9.344 1.881 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.514 -9.418 1.871 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.390 -9.934 3.314 1.00 0.00 H new ATOM 240 N THR A 19 -2.618 -7.090 3.134 1.00 0.00 N ATOM 241 CA THR A 19 -3.881 -6.755 3.780 1.00 0.00 C ATOM 242 C THR A 19 -5.051 -6.916 2.816 1.00 0.00 C ATOM 243 O THR A 19 -4.922 -6.656 1.619 1.00 0.00 O ATOM 244 CB THR A 19 -3.871 -5.313 4.321 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.062 -5.064 5.075 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.765 -4.309 3.183 1.00 0.00 C ATOM 0 H THR A 19 -2.624 -6.988 2.119 1.00 0.00 H new ATOM 0 HA THR A 19 -4.002 -7.447 4.614 1.00 0.00 H new ATOM 0 HB THR A 19 -3.002 -5.197 4.968 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.841 -4.535 5.870 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.760 -3.298 3.589 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.842 -4.482 2.630 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.617 -4.427 2.514 1.00 0.00 H new ATOM 254 N ARG A 20 -6.193 -7.344 3.344 1.00 0.00 N ATOM 255 CA ARG A 20 -7.386 -7.539 2.530 1.00 0.00 C ATOM 256 C ARG A 20 -7.907 -6.207 2.001 1.00 0.00 C ATOM 257 O ARG A 20 -8.188 -6.067 0.810 1.00 0.00 O ATOM 258 CB ARG A 20 -8.476 -8.239 3.344 1.00 0.00 C ATOM 259 CG ARG A 20 -8.098 -9.642 3.789 1.00 0.00 C ATOM 260 CD ARG A 20 -8.213 -10.639 2.646 1.00 0.00 C ATOM 261 NE ARG A 20 -8.179 -12.020 3.120 1.00 0.00 N ATOM 262 CZ ARG A 20 -9.223 -12.637 3.662 1.00 0.00 C ATOM 263 NH1 ARG A 20 -10.377 -11.999 3.798 1.00 0.00 N ATOM 264 NH2 ARG A 20 -9.114 -13.895 4.069 1.00 0.00 N ATOM 0 H ARG A 20 -6.317 -7.562 4.333 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.117 -8.167 1.681 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.704 -7.637 4.224 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.387 -8.289 2.748 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.077 -9.641 4.171 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.745 -9.951 4.610 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.143 -10.464 2.104 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.398 -10.478 1.940 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.306 -12.539 3.030 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.465 -11.032 3.486 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.177 -12.475 4.215 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.228 -14.389 3.966 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.916 -14.368 4.485 1.00 0.00 H new ATOM 278 N SER A 21 -8.035 -5.230 2.894 1.00 0.00 N ATOM 279 CA SER A 21 -8.526 -3.910 2.518 1.00 0.00 C ATOM 280 C SER A 21 -7.401 -3.054 1.944 1.00 0.00 C ATOM 281 O SER A 21 -6.592 -2.494 2.684 1.00 0.00 O ATOM 282 CB SER A 21 -9.148 -3.211 3.728 1.00 0.00 C ATOM 283 OG SER A 21 -10.012 -2.162 3.324 1.00 0.00 O ATOM 0 H SER A 21 -7.805 -5.328 3.883 1.00 0.00 H new ATOM 0 HA SER A 21 -9.288 -4.038 1.750 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.704 -3.935 4.324 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.360 -2.811 4.366 1.00 0.00 H new ATOM 0 HG SER A 21 -10.398 -1.733 4.116 1.00 0.00 H new ATOM 289 N LYS A 22 -7.356 -2.957 0.620 1.00 0.00 N ATOM 290 CA LYS A 22 -6.332 -2.169 -0.056 1.00 0.00 C ATOM 291 C LYS A 22 -6.086 -0.854 0.677 1.00 0.00 C ATOM 292 O LYS A 22 -4.987 -0.301 0.627 1.00 0.00 O ATOM 293 CB LYS A 22 -6.746 -1.890 -1.502 1.00 0.00 C ATOM 294 CG LYS A 22 -7.842 -0.846 -1.631 1.00 0.00 C ATOM 295 CD LYS A 22 -9.222 -1.479 -1.598 1.00 0.00 C ATOM 296 CE LYS A 22 -9.698 -1.852 -2.993 1.00 0.00 C ATOM 297 NZ LYS A 22 -10.914 -2.710 -2.954 1.00 0.00 N ATOM 0 H LYS A 22 -8.017 -3.415 -0.007 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.406 -2.744 -0.055 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.873 -1.559 -2.064 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.085 -2.819 -1.960 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.753 -0.122 -0.821 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.715 -0.297 -2.564 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.200 -2.370 -0.970 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.930 -0.786 -1.144 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.912 -0.945 -3.558 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.901 -2.376 -3.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.206 -2.942 -3.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.703 -3.587 -2.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.683 -2.201 -2.473 1.00 0.00 H new ATOM 311 N SER A 23 -7.115 -0.359 1.357 1.00 0.00 N ATOM 312 CA SER A 23 -7.011 0.892 2.098 1.00 0.00 C ATOM 313 C SER A 23 -5.866 0.834 3.105 1.00 0.00 C ATOM 314 O SER A 23 -5.087 1.777 3.232 1.00 0.00 O ATOM 315 CB SER A 23 -8.325 1.193 2.820 1.00 0.00 C ATOM 316 OG SER A 23 -9.356 1.498 1.897 1.00 0.00 O ATOM 0 H SER A 23 -8.031 -0.806 1.410 1.00 0.00 H new ATOM 0 HA SER A 23 -6.805 1.691 1.386 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.616 0.334 3.425 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.185 2.031 3.503 1.00 0.00 H new ATOM 0 HG SER A 23 -10.186 1.685 2.384 1.00 0.00 H new ATOM 322 N ASN A 24 -5.772 -0.283 3.820 1.00 0.00 N ATOM 323 CA ASN A 24 -4.724 -0.466 4.817 1.00 0.00 C ATOM 324 C ASN A 24 -3.344 -0.437 4.167 1.00 0.00 C ATOM 325 O ASN A 24 -2.475 0.342 4.562 1.00 0.00 O ATOM 326 CB ASN A 24 -4.922 -1.789 5.559 1.00 0.00 C ATOM 327 CG ASN A 24 -4.404 -1.737 6.983 1.00 0.00 C ATOM 328 OD1 ASN A 24 -3.122 -1.427 7.135 1.00 0.00 O flip ATOM 329 ND2 ASN A 24 -5.148 -1.972 7.935 1.00 0.00 N flip ATOM 0 H ASN A 24 -6.409 -1.074 3.727 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.788 0.356 5.530 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.982 -2.041 5.570 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.411 -2.586 5.018 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.127 -2.206 7.771 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.785 -1.932 8.888 1.00 0.00 H new ATOM 336 N LEU A 25 -3.149 -1.290 3.167 1.00 0.00 N ATOM 337 CA LEU A 25 -1.874 -1.362 2.461 1.00 0.00 C ATOM 338 C LEU A 25 -1.448 0.016 1.964 1.00 0.00 C ATOM 339 O LEU A 25 -0.325 0.456 2.209 1.00 0.00 O ATOM 340 CB LEU A 25 -1.976 -2.332 1.282 1.00 0.00 C ATOM 341 CG LEU A 25 -0.739 -2.436 0.390 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.503 -2.698 1.227 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.923 -3.530 -0.652 1.00 0.00 C ATOM 0 H LEU A 25 -3.857 -1.941 2.827 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.120 -1.725 3.159 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.202 -3.324 1.672 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.822 -2.032 0.663 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.608 -1.486 -0.129 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.373 -2.769 0.574 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.645 -1.880 1.933 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.383 -3.633 1.774 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.033 -3.590 -1.278 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.080 -4.486 -0.152 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.788 -3.299 -1.273 1.00 0.00 H new ATOM 355 N LYS A 26 -2.354 0.694 1.267 1.00 0.00 N ATOM 356 CA LYS A 26 -2.074 2.024 0.739 1.00 0.00 C ATOM 357 C LYS A 26 -1.330 2.872 1.765 1.00 0.00 C ATOM 358 O LYS A 26 -0.426 3.631 1.419 1.00 0.00 O ATOM 359 CB LYS A 26 -3.377 2.719 0.335 1.00 0.00 C ATOM 360 CG LYS A 26 -3.172 4.115 -0.228 1.00 0.00 C ATOM 361 CD LYS A 26 -3.216 5.169 0.866 1.00 0.00 C ATOM 362 CE LYS A 26 -4.641 5.435 1.327 1.00 0.00 C ATOM 363 NZ LYS A 26 -5.365 6.343 0.395 1.00 0.00 N ATOM 0 H LYS A 26 -3.288 0.344 1.055 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.440 1.912 -0.141 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.890 2.108 -0.408 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.032 2.779 1.204 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.213 4.163 -0.743 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.943 4.326 -0.969 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.614 4.841 1.713 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.772 6.095 0.499 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.180 4.491 1.405 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.624 5.876 2.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.332 6.500 0.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.865 7.253 0.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.404 5.911 -0.550 1.00 0.00 H new ATOM 377 N ALA A 27 -1.717 2.737 3.030 1.00 0.00 N ATOM 378 CA ALA A 27 -1.084 3.488 4.106 1.00 0.00 C ATOM 379 C ALA A 27 0.297 2.928 4.429 1.00 0.00 C ATOM 380 O ALA A 27 1.229 3.677 4.724 1.00 0.00 O ATOM 381 CB ALA A 27 -1.964 3.475 5.348 1.00 0.00 C ATOM 0 H ALA A 27 -2.466 2.114 3.334 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.960 4.518 3.772 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.479 4.040 6.144 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.927 3.929 5.116 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.117 2.446 5.675 1.00 0.00 H new ATOM 387 N HIS A 28 0.422 1.606 4.372 1.00 0.00 N ATOM 388 CA HIS A 28 1.690 0.944 4.658 1.00 0.00 C ATOM 389 C HIS A 28 2.747 1.327 3.627 1.00 0.00 C ATOM 390 O HIS A 28 3.866 1.699 3.979 1.00 0.00 O ATOM 391 CB HIS A 28 1.505 -0.573 4.678 1.00 0.00 C ATOM 392 CG HIS A 28 2.748 -1.332 4.327 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.645 -1.785 5.271 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.240 -1.720 3.127 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.636 -2.416 4.667 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.414 -2.391 3.365 1.00 0.00 N ATOM 0 H HIS A 28 -0.339 0.972 4.130 1.00 0.00 H new ATOM 0 HA HIS A 28 2.030 1.273 5.640 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.171 -0.877 5.670 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.714 -0.844 3.979 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.557 -1.653 6.279 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.792 -1.536 2.162 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.484 -2.874 5.155 1.00 0.00 H new ATOM 404 N MET A 29 2.385 1.231 2.352 1.00 0.00 N ATOM 405 CA MET A 29 3.303 1.568 1.269 1.00 0.00 C ATOM 406 C MET A 29 4.029 2.877 1.560 1.00 0.00 C ATOM 407 O MET A 29 5.220 3.011 1.283 1.00 0.00 O ATOM 408 CB MET A 29 2.546 1.675 -0.056 1.00 0.00 C ATOM 409 CG MET A 29 1.917 0.365 -0.503 1.00 0.00 C ATOM 410 SD MET A 29 3.082 -1.010 -0.476 1.00 0.00 S ATOM 411 CE MET A 29 4.286 -0.458 -1.681 1.00 0.00 C ATOM 0 H MET A 29 1.463 0.923 2.043 1.00 0.00 H new ATOM 0 HA MET A 29 4.043 0.771 1.193 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.765 2.429 0.041 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.231 2.023 -0.829 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.072 0.133 0.145 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.522 0.482 -1.512 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.984 -1.268 -1.895 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.775 -0.167 -2.599 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.833 0.397 -1.283 1.00 0.00 H new ATOM 421 N ASN A 30 3.304 3.840 2.120 1.00 0.00 N ATOM 422 CA ASN A 30 3.880 5.139 2.448 1.00 0.00 C ATOM 423 C ASN A 30 5.109 4.980 3.338 1.00 0.00 C ATOM 424 O ASN A 30 6.102 5.690 3.175 1.00 0.00 O ATOM 425 CB ASN A 30 2.841 6.020 3.145 1.00 0.00 C ATOM 426 CG ASN A 30 2.032 6.846 2.164 1.00 0.00 C ATOM 427 OD1 ASN A 30 2.183 8.066 2.091 1.00 0.00 O ATOM 428 ND2 ASN A 30 1.167 6.183 1.405 1.00 0.00 N ATOM 0 H ASN A 30 2.316 3.745 2.356 1.00 0.00 H new ATOM 0 HA ASN A 30 4.187 5.618 1.518 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.168 5.391 3.728 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.344 6.685 3.847 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.594 6.685 0.727 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.076 5.172 1.500 1.00 0.00 H new ATOM 435 N ARG A 31 5.034 4.045 4.279 1.00 0.00 N ATOM 436 CA ARG A 31 6.140 3.793 5.196 1.00 0.00 C ATOM 437 C ARG A 31 7.442 3.577 4.430 1.00 0.00 C ATOM 438 O ARG A 31 8.525 3.888 4.927 1.00 0.00 O ATOM 439 CB ARG A 31 5.839 2.573 6.068 1.00 0.00 C ATOM 440 CG ARG A 31 4.698 2.790 7.048 1.00 0.00 C ATOM 441 CD ARG A 31 4.255 1.483 7.686 1.00 0.00 C ATOM 442 NE ARG A 31 5.163 1.056 8.747 1.00 0.00 N ATOM 443 CZ ARG A 31 5.281 -0.204 9.150 1.00 0.00 C ATOM 444 NH1 ARG A 31 4.553 -1.156 8.583 1.00 0.00 N ATOM 445 NH2 ARG A 31 6.129 -0.514 10.122 1.00 0.00 N ATOM 0 H ARG A 31 4.219 3.449 4.427 1.00 0.00 H new ATOM 0 HA ARG A 31 6.256 4.668 5.836 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.597 1.728 5.424 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.737 2.304 6.624 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.012 3.487 7.825 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.855 3.248 6.531 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.251 1.601 8.094 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.200 0.707 6.922 1.00 0.00 H new ATOM 0 HE ARG A 31 5.738 1.764 9.204 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.900 -0.922 7.835 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.646 -2.123 8.895 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.691 0.216 10.560 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.219 -1.482 10.431 1.00 0.00 H new ATOM 459 N HIS A 32 7.329 3.042 3.219 1.00 0.00 N ATOM 460 CA HIS A 32 8.497 2.785 2.384 1.00 0.00 C ATOM 461 C HIS A 32 8.975 4.066 1.708 1.00 0.00 C ATOM 462 O HIS A 32 9.244 4.083 0.507 1.00 0.00 O ATOM 463 CB HIS A 32 8.173 1.727 1.328 1.00 0.00 C ATOM 464 CG HIS A 32 7.954 0.360 1.898 1.00 0.00 C ATOM 465 ND1 HIS A 32 8.934 -0.344 2.565 1.00 0.00 N ATOM 466 CD2 HIS A 32 6.857 -0.434 1.898 1.00 0.00 C ATOM 467 CE1 HIS A 32 8.451 -1.511 2.950 1.00 0.00 C ATOM 468 NE2 HIS A 32 7.192 -1.591 2.558 1.00 0.00 N ATOM 0 H HIS A 32 6.440 2.778 2.794 1.00 0.00 H new ATOM 0 HA HIS A 32 9.296 2.414 3.026 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.280 2.032 0.782 1.00 0.00 H new ATOM 0 HB3 HIS A 32 8.989 1.684 0.606 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.884 -0.015 2.735 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.897 -0.201 1.461 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.993 -2.271 3.493 1.00 0.00 H new ATOM 476 N SER A 33 9.078 5.138 2.488 1.00 0.00 N ATOM 477 CA SER A 33 9.520 6.425 1.963 1.00 0.00 C ATOM 478 C SER A 33 10.614 7.023 2.842 1.00 0.00 C ATOM 479 O SER A 33 11.676 7.412 2.355 1.00 0.00 O ATOM 480 CB SER A 33 8.339 7.393 1.869 1.00 0.00 C ATOM 481 OG SER A 33 8.694 8.563 1.152 1.00 0.00 O ATOM 0 H SER A 33 8.862 5.141 3.485 1.00 0.00 H new ATOM 0 HA SER A 33 9.928 6.263 0.965 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.500 6.901 1.376 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.006 7.664 2.871 1.00 0.00 H new ATOM 0 HG SER A 33 7.922 9.165 1.105 1.00 0.00 H new ATOM 487 N THR A 34 10.347 7.095 4.143 1.00 0.00 N ATOM 488 CA THR A 34 11.306 7.646 5.091 1.00 0.00 C ATOM 489 C THR A 34 11.642 6.638 6.183 1.00 0.00 C ATOM 490 O THR A 34 11.061 6.669 7.268 1.00 0.00 O ATOM 491 CB THR A 34 10.773 8.935 5.744 1.00 0.00 C ATOM 492 OG1 THR A 34 11.714 9.421 6.708 1.00 0.00 O ATOM 493 CG2 THR A 34 9.432 8.687 6.416 1.00 0.00 C ATOM 0 H THR A 34 9.473 6.778 4.563 1.00 0.00 H new ATOM 0 HA THR A 34 12.209 7.880 4.527 1.00 0.00 H new ATOM 0 HB THR A 34 10.636 9.682 4.962 1.00 0.00 H new ATOM 0 HG1 THR A 34 11.368 10.242 7.118 1.00 0.00 H new ATOM 0 HG21 THR A 34 9.076 9.612 6.870 1.00 0.00 H new ATOM 0 HG22 THR A 34 8.711 8.346 5.674 1.00 0.00 H new ATOM 0 HG23 THR A 34 9.547 7.925 7.187 1.00 0.00 H new ATOM 501 N GLU A 35 12.582 5.745 5.890 1.00 0.00 N ATOM 502 CA GLU A 35 12.994 4.727 6.850 1.00 0.00 C ATOM 503 C GLU A 35 14.437 4.949 7.293 1.00 0.00 C ATOM 504 O GLU A 35 15.227 5.575 6.585 1.00 0.00 O ATOM 505 CB GLU A 35 12.844 3.331 6.241 1.00 0.00 C ATOM 506 CG GLU A 35 13.824 3.050 5.115 1.00 0.00 C ATOM 507 CD GLU A 35 13.346 3.584 3.778 1.00 0.00 C ATOM 508 OE1 GLU A 35 12.119 3.749 3.611 1.00 0.00 O ATOM 509 OE2 GLU A 35 14.197 3.837 2.901 1.00 0.00 O ATOM 0 H GLU A 35 13.072 5.706 4.996 1.00 0.00 H new ATOM 0 HA GLU A 35 12.348 4.806 7.725 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.980 2.585 7.024 1.00 0.00 H new ATOM 0 HB3 GLU A 35 11.828 3.215 5.864 1.00 0.00 H new ATOM 0 HG2 GLU A 35 14.788 3.498 5.357 1.00 0.00 H new ATOM 0 HG3 GLU A 35 13.983 1.974 5.037 1.00 0.00 H new ATOM 516 N LYS A 36 14.775 4.432 8.469 1.00 0.00 N ATOM 517 CA LYS A 36 16.122 4.571 9.008 1.00 0.00 C ATOM 518 C LYS A 36 17.050 3.502 8.439 1.00 0.00 C ATOM 519 O LYS A 36 18.063 3.846 7.833 1.00 0.00 O ATOM 520 CB LYS A 36 16.095 4.477 10.536 1.00 0.00 C ATOM 521 CG LYS A 36 17.192 5.278 11.215 1.00 0.00 C ATOM 522 CD LYS A 36 17.529 4.713 12.584 1.00 0.00 C ATOM 523 CE LYS A 36 18.587 3.624 12.493 1.00 0.00 C ATOM 524 NZ LYS A 36 19.310 3.444 13.783 1.00 0.00 N ATOM 0 H LYS A 36 14.133 3.912 9.068 1.00 0.00 H new ATOM 0 HA LYS A 36 16.503 5.550 8.717 1.00 0.00 H new ATOM 0 HB2 LYS A 36 15.127 4.825 10.896 1.00 0.00 H new ATOM 0 HB3 LYS A 36 16.186 3.431 10.829 1.00 0.00 H new ATOM 0 HG2 LYS A 36 18.085 5.276 10.590 1.00 0.00 H new ATOM 0 HG3 LYS A 36 16.876 6.316 11.317 1.00 0.00 H new ATOM 0 HD2 LYS A 36 17.885 5.514 13.232 1.00 0.00 H new ATOM 0 HD3 LYS A 36 16.627 4.308 13.044 1.00 0.00 H new ATOM 0 HE2 LYS A 36 18.116 2.684 12.206 1.00 0.00 H new ATOM 0 HE3 LYS A 36 19.301 3.876 11.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 20.022 2.693 13.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 19.780 4.334 14.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 18.633 3.179 14.526 1.00 0.00 H new TER 538 LYS A 36 HETATM 539 ZN ZN A 181 6.051 -3.250 2.380 1.00 0.00 ZN