USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 268 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 32 HIS HE2 : A 32 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 19 THR OG1 : rot 110:sc= 0.212 USER MOD Set 1.2: A 24 ASN : amide:sc= 0.216 K(o=0.43,f=-0.23) USER MOD Set 2.1: A 6 SER OG : rot 180:sc= 0.31 USER MOD Set 2.2: A 8 LYS NZ :NH3+ 170:sc= 0.335 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -107:sc= 0.0283 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 1.96 (180deg=1.89) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 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 158:sc= -0.296 (180deg=-1.22) USER MOD Single : A 30 ASN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -45:sc= 0.228 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.689 -16.764 10.767 1.00 0.00 N ATOM 2 CA GLY A 1 -8.495 -17.637 10.806 1.00 0.00 C ATOM 3 C GLY A 1 -7.569 -17.377 9.627 1.00 0.00 C ATOM 4 O GLY A 1 -8.018 -16.971 8.554 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.608 -16.032 11.501 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.758 -16.311 9.833 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.542 -17.334 10.939 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.954 -17.472 11.737 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.807 -18.681 10.800 1.00 0.00 H new ATOM 10 N SER A 2 -6.267 -17.629 9.799 1.00 0.00 N ATOM 11 CA SER A 2 -5.206 -17.295 8.825 1.00 0.00 C ATOM 12 C SER A 2 -5.326 -18.009 7.468 1.00 0.00 C ATOM 13 O SER A 2 -4.810 -17.514 6.463 1.00 0.00 O ATOM 14 CB SER A 2 -3.832 -17.612 9.431 1.00 0.00 C ATOM 15 OG SER A 2 -3.678 -16.970 10.690 1.00 0.00 O ATOM 0 H SER A 2 -5.906 -18.082 10.639 1.00 0.00 H new ATOM 0 HA SER A 2 -5.324 -16.231 8.622 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.722 -18.690 9.551 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.045 -17.285 8.752 1.00 0.00 H new ATOM 0 HG SER A 2 -2.797 -17.185 11.061 1.00 0.00 H new ATOM 21 N SER A 3 -6.033 -19.144 7.413 1.00 0.00 N ATOM 22 CA SER A 3 -6.299 -19.923 6.190 1.00 0.00 C ATOM 23 C SER A 3 -7.480 -19.396 5.346 1.00 0.00 C ATOM 24 O SER A 3 -7.836 -20.009 4.337 1.00 0.00 O ATOM 25 CB SER A 3 -6.523 -21.401 6.548 1.00 0.00 C ATOM 26 OG SER A 3 -5.437 -21.909 7.313 1.00 0.00 O ATOM 0 H SER A 3 -6.451 -19.562 8.244 1.00 0.00 H new ATOM 0 HA SER A 3 -5.414 -19.812 5.564 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.450 -21.506 7.111 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.636 -21.987 5.636 1.00 0.00 H new ATOM 0 HG SER A 3 -5.602 -22.850 7.531 1.00 0.00 H new ATOM 32 N GLY A 4 -8.109 -18.284 5.750 1.00 0.00 N ATOM 33 CA GLY A 4 -9.252 -17.669 5.059 1.00 0.00 C ATOM 34 C GLY A 4 -8.946 -17.137 3.648 1.00 0.00 C ATOM 35 O GLY A 4 -7.792 -16.918 3.272 1.00 0.00 O ATOM 0 H GLY A 4 -7.830 -17.774 6.588 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.054 -18.404 4.988 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.627 -16.846 5.668 1.00 0.00 H new ATOM 39 N SER A 5 -10.003 -16.913 2.863 1.00 0.00 N ATOM 40 CA SER A 5 -9.948 -16.548 1.434 1.00 0.00 C ATOM 41 C SER A 5 -9.766 -15.046 1.140 1.00 0.00 C ATOM 42 O SER A 5 -9.711 -14.647 -0.029 1.00 0.00 O ATOM 43 CB SER A 5 -11.199 -17.093 0.728 1.00 0.00 C ATOM 44 OG SER A 5 -12.380 -16.584 1.336 1.00 0.00 O ATOM 0 H SER A 5 -10.959 -16.982 3.213 1.00 0.00 H new ATOM 0 HA SER A 5 -9.042 -17.008 1.041 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.178 -16.816 -0.326 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.202 -18.182 0.771 1.00 0.00 H new ATOM 0 HG SER A 5 -13.166 -16.940 0.872 1.00 0.00 H new ATOM 50 N SER A 6 -9.660 -14.198 2.172 1.00 0.00 N ATOM 51 CA SER A 6 -9.470 -12.743 2.034 1.00 0.00 C ATOM 52 C SER A 6 -8.145 -12.377 1.347 1.00 0.00 C ATOM 53 O SER A 6 -7.113 -13.025 1.557 1.00 0.00 O ATOM 54 CB SER A 6 -9.568 -12.070 3.409 1.00 0.00 C ATOM 55 OG SER A 6 -9.453 -10.658 3.295 1.00 0.00 O ATOM 0 H SER A 6 -9.704 -14.506 3.143 1.00 0.00 H new ATOM 0 HA SER A 6 -10.267 -12.374 1.388 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.520 -12.324 3.875 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.782 -12.451 4.061 1.00 0.00 H new ATOM 0 HG SER A 6 -9.520 -10.251 4.184 1.00 0.00 H new ATOM 61 N GLY A 7 -8.164 -11.310 0.543 1.00 0.00 N ATOM 62 CA GLY A 7 -7.004 -10.777 -0.178 1.00 0.00 C ATOM 63 C GLY A 7 -7.240 -9.355 -0.692 1.00 0.00 C ATOM 64 O GLY A 7 -8.383 -8.941 -0.921 1.00 0.00 O ATOM 0 H GLY A 7 -9.015 -10.776 0.370 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.136 -10.783 0.481 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.770 -11.430 -1.019 1.00 0.00 H new ATOM 68 N LYS A 8 -6.158 -8.583 -0.823 1.00 0.00 N ATOM 69 CA LYS A 8 -6.181 -7.147 -1.151 1.00 0.00 C ATOM 70 C LYS A 8 -5.433 -6.846 -2.470 1.00 0.00 C ATOM 71 O LYS A 8 -4.359 -7.410 -2.695 1.00 0.00 O ATOM 72 CB LYS A 8 -5.604 -6.328 0.020 1.00 0.00 C ATOM 73 CG LYS A 8 -6.618 -5.897 1.096 1.00 0.00 C ATOM 74 CD LYS A 8 -7.341 -6.987 1.902 1.00 0.00 C ATOM 75 CE LYS A 8 -6.375 -7.937 2.626 1.00 0.00 C ATOM 76 NZ LYS A 8 -7.098 -8.858 3.545 1.00 0.00 N ATOM 0 H LYS A 8 -5.213 -8.946 -0.701 1.00 0.00 H new ATOM 0 HA LYS A 8 -7.219 -6.852 -1.305 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.821 -6.916 0.499 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.129 -5.434 -0.385 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.096 -5.253 1.804 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.378 -5.286 0.609 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.996 -6.515 2.635 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.977 -7.565 1.232 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.817 -8.518 1.892 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.647 -7.355 3.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.444 -9.591 3.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.469 -8.320 4.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.887 -9.307 3.037 1.00 0.00 H new ATOM 90 N PRO A 9 -5.960 -5.944 -3.325 1.00 0.00 N ATOM 91 CA PRO A 9 -5.378 -5.570 -4.613 1.00 0.00 C ATOM 92 C PRO A 9 -4.100 -4.722 -4.502 1.00 0.00 C ATOM 93 O PRO A 9 -3.162 -4.931 -5.278 1.00 0.00 O ATOM 94 CB PRO A 9 -6.480 -4.807 -5.358 1.00 0.00 C ATOM 95 CG PRO A 9 -7.287 -4.194 -4.220 1.00 0.00 C ATOM 96 CD PRO A 9 -7.234 -5.281 -3.164 1.00 0.00 C ATOM 0 HA PRO A 9 -5.055 -6.467 -5.141 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.069 -4.045 -6.020 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.087 -5.470 -5.974 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.847 -3.261 -3.866 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.310 -3.970 -4.522 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.327 -4.856 -2.164 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.057 -5.985 -3.289 1.00 0.00 H new ATOM 104 N PHE A 10 -4.037 -3.776 -3.557 1.00 0.00 N ATOM 105 CA PHE A 10 -2.949 -2.799 -3.444 1.00 0.00 C ATOM 106 C PHE A 10 -2.081 -3.100 -2.234 1.00 0.00 C ATOM 107 O PHE A 10 -2.320 -2.624 -1.127 1.00 0.00 O ATOM 108 CB PHE A 10 -3.513 -1.375 -3.470 1.00 0.00 C ATOM 109 CG PHE A 10 -4.367 -1.109 -4.690 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.759 -1.030 -5.955 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.766 -1.043 -4.581 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.548 -0.913 -7.109 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.559 -0.946 -5.738 1.00 0.00 C ATOM 114 CZ PHE A 10 -5.950 -0.878 -7.004 1.00 0.00 C ATOM 0 H PHE A 10 -4.752 -3.667 -2.838 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.287 -2.879 -4.307 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.107 -1.207 -2.572 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.689 -0.662 -3.445 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.683 -1.059 -6.039 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.233 -1.067 -3.607 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.078 -0.850 -8.079 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.636 -0.924 -5.655 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.558 -0.799 -7.893 1.00 0.00 H new ATOM 124 N LYS A 11 -1.055 -3.906 -2.500 1.00 0.00 N ATOM 125 CA LYS A 11 0.044 -4.268 -1.603 1.00 0.00 C ATOM 126 C LYS A 11 1.161 -3.222 -1.695 1.00 0.00 C ATOM 127 O LYS A 11 1.689 -2.960 -2.779 1.00 0.00 O ATOM 128 CB LYS A 11 0.521 -5.686 -1.978 1.00 0.00 C ATOM 129 CG LYS A 11 1.725 -6.229 -1.190 1.00 0.00 C ATOM 130 CD LYS A 11 1.498 -6.268 0.323 1.00 0.00 C ATOM 131 CE LYS A 11 2.465 -7.227 1.020 1.00 0.00 C ATOM 132 NZ LYS A 11 3.875 -6.768 0.969 1.00 0.00 N ATOM 0 H LYS A 11 -0.962 -4.355 -3.411 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.282 -4.280 -0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.314 -6.374 -1.845 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.774 -5.693 -3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.955 -7.235 -1.541 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.597 -5.610 -1.403 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.621 -5.266 0.734 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.472 -6.574 0.529 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.164 -7.344 2.061 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.392 -8.210 0.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.465 -7.392 1.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.214 -6.795 -0.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.936 -5.794 1.330 1.00 0.00 H new ATOM 146 N CYS A 12 1.517 -2.656 -0.548 1.00 0.00 N ATOM 147 CA CYS A 12 2.677 -1.789 -0.347 1.00 0.00 C ATOM 148 C CYS A 12 3.973 -2.453 -0.852 1.00 0.00 C ATOM 149 O CYS A 12 4.239 -3.636 -0.606 1.00 0.00 O ATOM 150 CB CYS A 12 2.727 -1.445 1.149 1.00 0.00 C ATOM 151 SG CYS A 12 4.122 -0.359 1.579 1.00 0.00 S ATOM 0 H CYS A 12 0.981 -2.794 0.309 1.00 0.00 H new ATOM 0 HA CYS A 12 2.585 -0.873 -0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.794 -0.961 1.437 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.799 -2.367 1.726 1.00 0.00 H new ATOM 156 N SER A 13 4.790 -1.675 -1.564 1.00 0.00 N ATOM 157 CA SER A 13 6.087 -2.106 -2.111 1.00 0.00 C ATOM 158 C SER A 13 7.206 -2.143 -1.057 1.00 0.00 C ATOM 159 O SER A 13 8.329 -2.555 -1.360 1.00 0.00 O ATOM 160 CB SER A 13 6.505 -1.181 -3.264 1.00 0.00 C ATOM 161 OG SER A 13 5.513 -1.150 -4.280 1.00 0.00 O ATOM 0 H SER A 13 4.567 -0.704 -1.784 1.00 0.00 H new ATOM 0 HA SER A 13 5.948 -3.126 -2.470 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.672 -0.173 -2.884 1.00 0.00 H new ATOM 0 HB3 SER A 13 7.450 -1.524 -3.685 1.00 0.00 H new ATOM 0 HG SER A 13 5.802 -0.553 -5.001 1.00 0.00 H new ATOM 167 N LEU A 14 6.919 -1.692 0.171 1.00 0.00 N ATOM 168 CA LEU A 14 7.899 -1.439 1.235 1.00 0.00 C ATOM 169 C LEU A 14 7.641 -2.295 2.480 1.00 0.00 C ATOM 170 O LEU A 14 8.587 -2.770 3.114 1.00 0.00 O ATOM 171 CB LEU A 14 7.831 0.053 1.613 1.00 0.00 C ATOM 172 CG LEU A 14 7.977 1.017 0.417 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.632 2.447 0.811 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.393 0.987 -0.157 1.00 0.00 C ATOM 0 H LEU A 14 5.963 -1.486 0.461 1.00 0.00 H new ATOM 0 HA LEU A 14 8.887 -1.706 0.861 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.879 0.248 2.108 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.617 0.269 2.337 1.00 0.00 H new ATOM 0 HG LEU A 14 7.276 0.676 -0.345 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.745 3.100 -0.054 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.602 2.488 1.165 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.302 2.777 1.605 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.460 1.678 -0.998 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.104 1.284 0.614 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.626 -0.022 -0.497 1.00 0.00 H new ATOM 186 N CYS A 15 6.362 -2.484 2.811 1.00 0.00 N ATOM 187 CA CYS A 15 5.894 -3.263 3.958 1.00 0.00 C ATOM 188 C CYS A 15 4.746 -4.229 3.617 1.00 0.00 C ATOM 189 O CYS A 15 4.372 -4.422 2.458 1.00 0.00 O ATOM 190 CB CYS A 15 5.579 -2.301 5.113 1.00 0.00 C ATOM 191 SG CYS A 15 3.973 -1.510 4.944 1.00 0.00 S ATOM 0 H CYS A 15 5.597 -2.084 2.268 1.00 0.00 H new ATOM 0 HA CYS A 15 6.692 -3.934 4.278 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.612 -2.849 6.055 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.353 -1.535 5.163 1.00 0.00 H new ATOM 196 N GLU A 16 4.204 -4.880 4.645 1.00 0.00 N ATOM 197 CA GLU A 16 3.127 -5.868 4.534 1.00 0.00 C ATOM 198 C GLU A 16 1.713 -5.259 4.557 1.00 0.00 C ATOM 199 O GLU A 16 0.718 -5.989 4.582 1.00 0.00 O ATOM 200 CB GLU A 16 3.346 -6.967 5.590 1.00 0.00 C ATOM 201 CG GLU A 16 3.057 -8.381 5.062 1.00 0.00 C ATOM 202 CD GLU A 16 4.240 -8.935 4.237 1.00 0.00 C ATOM 203 OE1 GLU A 16 4.500 -8.427 3.118 1.00 0.00 O ATOM 204 OE2 GLU A 16 4.915 -9.887 4.701 1.00 0.00 O ATOM 0 H GLU A 16 4.509 -4.732 5.607 1.00 0.00 H new ATOM 0 HA GLU A 16 3.180 -6.322 3.544 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.376 -6.922 5.944 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.705 -6.769 6.449 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.854 -9.048 5.900 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.159 -8.362 4.444 1.00 0.00 H new ATOM 211 N TYR A 17 1.611 -3.928 4.503 1.00 0.00 N ATOM 212 CA TYR A 17 0.337 -3.219 4.342 1.00 0.00 C ATOM 213 C TYR A 17 -0.339 -3.528 3.005 1.00 0.00 C ATOM 214 O TYR A 17 0.304 -3.519 1.954 1.00 0.00 O ATOM 215 CB TYR A 17 0.603 -1.717 4.444 1.00 0.00 C ATOM 216 CG TYR A 17 -0.607 -0.812 4.235 1.00 0.00 C ATOM 217 CD1 TYR A 17 -0.962 -0.402 2.935 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.343 -0.339 5.339 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.040 0.480 2.732 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.421 0.551 5.141 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.776 0.955 3.836 1.00 0.00 C ATOM 222 OH TYR A 17 -3.814 1.813 3.632 1.00 0.00 O ATOM 0 H TYR A 17 2.417 -3.306 4.570 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.340 -3.554 5.128 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.024 -1.508 5.428 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.363 -1.451 3.709 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.402 -0.768 2.087 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.083 -0.657 6.338 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.303 0.792 1.732 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.975 0.923 5.990 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.220 2.046 4.493 1.00 0.00 H new ATOM 232 N ALA A 18 -1.658 -3.725 3.029 1.00 0.00 N ATOM 233 CA ALA A 18 -2.463 -3.799 1.818 1.00 0.00 C ATOM 234 C ALA A 18 -3.890 -3.270 2.021 1.00 0.00 C ATOM 235 O ALA A 18 -4.431 -3.304 3.130 1.00 0.00 O ATOM 236 CB ALA A 18 -2.451 -5.230 1.277 1.00 0.00 C ATOM 0 H ALA A 18 -2.194 -3.837 3.890 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.014 -3.141 1.074 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.054 -5.281 0.371 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.427 -5.524 1.048 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.863 -5.906 2.026 1.00 0.00 H new ATOM 242 N THR A 19 -4.501 -2.792 0.936 1.00 0.00 N ATOM 243 CA THR A 19 -5.822 -2.139 0.939 1.00 0.00 C ATOM 244 C THR A 19 -6.619 -2.419 -0.342 1.00 0.00 C ATOM 245 O THR A 19 -6.053 -2.811 -1.366 1.00 0.00 O ATOM 246 CB THR A 19 -5.639 -0.631 1.176 1.00 0.00 C ATOM 247 OG1 THR A 19 -6.898 0.006 1.298 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.829 0.040 0.073 1.00 0.00 C ATOM 0 H THR A 19 -4.086 -2.847 0.006 1.00 0.00 H new ATOM 0 HA THR A 19 -6.413 -2.562 1.752 1.00 0.00 H new ATOM 0 HB THR A 19 -5.080 -0.524 2.105 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.031 0.293 2.226 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.730 1.104 0.290 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.839 -0.413 0.021 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.338 -0.090 -0.882 1.00 0.00 H new ATOM 256 N ARG A 20 -7.946 -2.225 -0.285 1.00 0.00 N ATOM 257 CA ARG A 20 -8.911 -2.446 -1.384 1.00 0.00 C ATOM 258 C ARG A 20 -9.043 -1.268 -2.365 1.00 0.00 C ATOM 259 O ARG A 20 -9.629 -1.454 -3.432 1.00 0.00 O ATOM 260 CB ARG A 20 -10.282 -2.857 -0.804 1.00 0.00 C ATOM 261 CG ARG A 20 -10.307 -4.208 -0.056 1.00 0.00 C ATOM 262 CD ARG A 20 -10.006 -5.459 -0.906 1.00 0.00 C ATOM 263 NE ARG A 20 -10.973 -5.644 -2.005 1.00 0.00 N ATOM 264 CZ ARG A 20 -11.113 -6.708 -2.777 1.00 0.00 C ATOM 265 NH1 ARG A 20 -10.402 -7.794 -2.633 1.00 0.00 N ATOM 266 NH2 ARG A 20 -11.991 -6.702 -3.738 1.00 0.00 N ATOM 0 H ARG A 20 -8.401 -1.895 0.566 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.508 -3.260 -1.987 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.617 -2.077 -0.121 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.004 -2.899 -1.619 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.583 -4.163 0.757 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.290 -4.330 0.399 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.001 -5.379 -1.321 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.017 -6.341 -0.265 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.604 -4.864 -2.190 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.698 -7.849 -1.897 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.551 -8.587 -3.257 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.570 -5.877 -3.895 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.100 -7.522 -4.334 1.00 0.00 H new ATOM 280 N SER A 21 -8.474 -0.100 -2.052 1.00 0.00 N ATOM 281 CA SER A 21 -8.556 1.118 -2.883 1.00 0.00 C ATOM 282 C SER A 21 -7.189 1.778 -3.072 1.00 0.00 C ATOM 283 O SER A 21 -6.486 2.045 -2.096 1.00 0.00 O ATOM 284 CB SER A 21 -9.525 2.133 -2.258 1.00 0.00 C ATOM 285 OG SER A 21 -10.827 1.582 -2.137 1.00 0.00 O ATOM 0 H SER A 21 -7.932 0.034 -1.199 1.00 0.00 H new ATOM 0 HA SER A 21 -8.924 0.809 -3.861 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.160 2.433 -1.276 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.562 3.032 -2.873 1.00 0.00 H new ATOM 0 HG SER A 21 -11.427 2.245 -1.735 1.00 0.00 H new ATOM 291 N LYS A 22 -6.814 2.105 -4.316 1.00 0.00 N ATOM 292 CA LYS A 22 -5.480 2.652 -4.643 1.00 0.00 C ATOM 293 C LYS A 22 -5.176 3.987 -3.954 1.00 0.00 C ATOM 294 O LYS A 22 -4.033 4.230 -3.575 1.00 0.00 O ATOM 295 CB LYS A 22 -5.289 2.714 -6.171 1.00 0.00 C ATOM 296 CG LYS A 22 -6.222 3.696 -6.903 1.00 0.00 C ATOM 297 CD LYS A 22 -5.974 3.733 -8.419 1.00 0.00 C ATOM 298 CE LYS A 22 -6.290 2.395 -9.105 1.00 0.00 C ATOM 299 NZ LYS A 22 -6.108 2.481 -10.578 1.00 0.00 N ATOM 0 H LYS A 22 -7.423 2.000 -5.127 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.741 1.963 -4.234 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.256 2.991 -6.382 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.442 1.716 -6.582 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.258 3.414 -6.715 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.084 4.696 -6.492 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.586 4.518 -8.864 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.933 3.996 -8.606 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.642 1.617 -8.702 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.316 2.103 -8.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.330 1.561 -11.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.744 3.207 -10.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.122 2.735 -10.792 1.00 0.00 H new ATOM 313 N SER A 23 -6.200 4.806 -3.704 1.00 0.00 N ATOM 314 CA SER A 23 -6.091 6.077 -2.971 1.00 0.00 C ATOM 315 C SER A 23 -5.718 5.899 -1.491 1.00 0.00 C ATOM 316 O SER A 23 -5.075 6.780 -0.920 1.00 0.00 O ATOM 317 CB SER A 23 -7.409 6.854 -3.068 1.00 0.00 C ATOM 318 OG SER A 23 -7.714 7.118 -4.430 1.00 0.00 O ATOM 0 H SER A 23 -7.151 4.603 -4.011 1.00 0.00 H new ATOM 0 HA SER A 23 -5.280 6.632 -3.442 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.215 6.280 -2.610 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.331 7.790 -2.515 1.00 0.00 H new ATOM 0 HG SER A 23 -8.558 7.613 -4.486 1.00 0.00 H new ATOM 324 N ASN A 24 -6.053 4.756 -0.879 1.00 0.00 N ATOM 325 CA ASN A 24 -5.623 4.422 0.484 1.00 0.00 C ATOM 326 C ASN A 24 -4.131 4.059 0.498 1.00 0.00 C ATOM 327 O ASN A 24 -3.372 4.587 1.313 1.00 0.00 O ATOM 328 CB ASN A 24 -6.469 3.266 1.039 1.00 0.00 C ATOM 329 CG ASN A 24 -7.941 3.568 1.252 1.00 0.00 C ATOM 330 OD1 ASN A 24 -8.401 4.702 1.269 1.00 0.00 O ATOM 331 ND2 ASN A 24 -8.729 2.532 1.429 1.00 0.00 N ATOM 0 H ASN A 24 -6.630 4.037 -1.315 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.769 5.293 1.123 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.386 2.420 0.357 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.041 2.951 1.991 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.728 2.671 1.581 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.342 1.588 1.414 1.00 0.00 H new ATOM 338 N LEU A 25 -3.679 3.216 -0.444 1.00 0.00 N ATOM 339 CA LEU A 25 -2.265 2.849 -0.539 1.00 0.00 C ATOM 340 C LEU A 25 -1.395 4.061 -0.877 1.00 0.00 C ATOM 341 O LEU A 25 -0.381 4.283 -0.227 1.00 0.00 O ATOM 342 CB LEU A 25 -2.033 1.698 -1.536 1.00 0.00 C ATOM 343 CG LEU A 25 -0.542 1.342 -1.676 1.00 0.00 C ATOM 344 CD1 LEU A 25 0.118 1.005 -0.337 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.303 0.185 -2.636 1.00 0.00 C ATOM 0 H LEU A 25 -4.274 2.779 -1.147 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.963 2.487 0.444 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.586 0.818 -1.207 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.431 1.978 -2.511 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.084 2.245 -2.080 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.168 0.762 -0.500 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.043 1.863 0.332 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.386 0.150 0.112 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.765 -0.023 -2.696 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.825 -0.701 -2.275 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.677 0.449 -3.625 1.00 0.00 H new ATOM 357 N LYS A 26 -1.817 4.883 -1.835 1.00 0.00 N ATOM 358 CA LYS A 26 -1.173 6.165 -2.177 1.00 0.00 C ATOM 359 C LYS A 26 -0.879 7.014 -0.932 1.00 0.00 C ATOM 360 O LYS A 26 0.215 7.556 -0.777 1.00 0.00 O ATOM 361 CB LYS A 26 -2.132 6.908 -3.122 1.00 0.00 C ATOM 362 CG LYS A 26 -1.663 8.304 -3.559 1.00 0.00 C ATOM 363 CD LYS A 26 -2.828 9.083 -4.183 1.00 0.00 C ATOM 364 CE LYS A 26 -3.788 9.646 -3.121 1.00 0.00 C ATOM 365 NZ LYS A 26 -4.898 10.414 -3.745 1.00 0.00 N ATOM 0 H LYS A 26 -2.633 4.679 -2.412 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.210 5.980 -2.652 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.286 6.298 -4.012 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.100 7.004 -2.630 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.270 8.849 -2.701 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.849 8.214 -4.279 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.434 9.902 -4.784 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.380 8.429 -4.858 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.198 8.828 -2.529 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.237 10.291 -2.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.527 10.780 -3.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.507 11.209 -4.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.437 9.791 -4.380 1.00 0.00 H new ATOM 379 N ALA A 27 -1.847 7.087 -0.020 1.00 0.00 N ATOM 380 CA ALA A 27 -1.728 7.823 1.242 1.00 0.00 C ATOM 381 C ALA A 27 -0.758 7.140 2.225 1.00 0.00 C ATOM 382 O ALA A 27 0.078 7.802 2.840 1.00 0.00 O ATOM 383 CB ALA A 27 -3.128 7.992 1.844 1.00 0.00 C ATOM 0 H ALA A 27 -2.751 6.630 -0.137 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.299 8.805 1.042 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.056 8.538 2.784 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.758 8.547 1.149 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.566 7.011 2.027 1.00 0.00 H new ATOM 389 N HIS A 28 -0.793 5.809 2.315 1.00 0.00 N ATOM 390 CA HIS A 28 0.143 5.008 3.106 1.00 0.00 C ATOM 391 C HIS A 28 1.596 5.107 2.586 1.00 0.00 C ATOM 392 O HIS A 28 2.546 5.193 3.365 1.00 0.00 O ATOM 393 CB HIS A 28 -0.388 3.572 3.113 1.00 0.00 C ATOM 394 CG HIS A 28 0.585 2.601 3.705 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.728 2.307 5.037 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.540 1.910 3.017 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.743 1.445 5.163 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.284 1.169 3.951 1.00 0.00 N ATOM 0 H HIS A 28 -1.490 5.245 1.828 1.00 0.00 H new ATOM 0 HA HIS A 28 0.197 5.390 4.125 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.320 3.536 3.677 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.621 3.270 2.092 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.160 2.680 5.798 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.696 1.929 1.948 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.084 1.027 6.099 1.00 0.00 H new ATOM 406 N MET A 29 1.788 5.177 1.266 1.00 0.00 N ATOM 407 CA MET A 29 3.092 5.397 0.623 1.00 0.00 C ATOM 408 C MET A 29 3.643 6.805 0.924 1.00 0.00 C ATOM 409 O MET A 29 4.852 6.985 1.055 1.00 0.00 O ATOM 410 CB MET A 29 2.964 5.177 -0.896 1.00 0.00 C ATOM 411 CG MET A 29 2.416 3.798 -1.310 1.00 0.00 C ATOM 412 SD MET A 29 3.548 2.663 -2.147 1.00 0.00 S ATOM 413 CE MET A 29 4.571 2.256 -0.729 1.00 0.00 C ATOM 0 H MET A 29 1.025 5.080 0.596 1.00 0.00 H new ATOM 0 HA MET A 29 3.801 4.678 1.033 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.312 5.948 -1.306 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.945 5.313 -1.352 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.044 3.301 -0.414 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.559 3.960 -1.963 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.074 1.305 -0.904 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.316 3.038 -0.581 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.946 2.178 0.160 1.00 0.00 H new ATOM 423 N ASN A 30 2.766 7.796 1.127 1.00 0.00 N ATOM 424 CA ASN A 30 3.151 9.135 1.595 1.00 0.00 C ATOM 425 C ASN A 30 3.567 9.146 3.083 1.00 0.00 C ATOM 426 O ASN A 30 4.454 9.920 3.450 1.00 0.00 O ATOM 427 CB ASN A 30 2.036 10.151 1.282 1.00 0.00 C ATOM 428 CG ASN A 30 2.138 10.699 -0.132 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.696 11.761 -0.369 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.628 10.002 -1.121 1.00 0.00 N ATOM 0 H ASN A 30 1.763 7.692 0.971 1.00 0.00 H new ATOM 0 HA ASN A 30 4.042 9.439 1.046 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.065 9.675 1.416 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.088 10.975 1.994 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.699 10.347 -2.078 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.161 9.115 -0.932 1.00 0.00 H new ATOM 437 N ARG A 31 3.025 8.250 3.928 1.00 0.00 N ATOM 438 CA ARG A 31 3.526 8.043 5.305 1.00 0.00 C ATOM 439 C ARG A 31 4.953 7.488 5.300 1.00 0.00 C ATOM 440 O ARG A 31 5.793 7.975 6.051 1.00 0.00 O ATOM 441 CB ARG A 31 2.610 7.125 6.132 1.00 0.00 C ATOM 442 CG ARG A 31 1.187 7.680 6.298 1.00 0.00 C ATOM 443 CD ARG A 31 0.302 6.755 7.144 1.00 0.00 C ATOM 444 NE ARG A 31 0.709 6.737 8.563 1.00 0.00 N ATOM 445 CZ ARG A 31 0.142 6.047 9.539 1.00 0.00 C ATOM 446 NH1 ARG A 31 -0.891 5.277 9.336 1.00 0.00 N ATOM 447 NH2 ARG A 31 0.606 6.118 10.754 1.00 0.00 N ATOM 0 H ARG A 31 2.235 7.653 3.682 1.00 0.00 H new ATOM 0 HA ARG A 31 3.529 9.024 5.779 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.558 6.147 5.653 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.051 6.974 7.117 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.234 8.663 6.766 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.734 7.816 5.316 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.736 7.080 7.070 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.348 5.743 6.742 1.00 0.00 H new ATOM 0 HE ARG A 31 1.509 7.316 8.817 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.288 5.192 8.400 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.302 4.760 10.113 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.412 6.709 10.958 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.163 5.583 11.501 1.00 0.00 H new ATOM 461 N HIS A 32 5.257 6.542 4.409 1.00 0.00 N ATOM 462 CA HIS A 32 6.632 6.067 4.202 1.00 0.00 C ATOM 463 C HIS A 32 7.571 7.168 3.681 1.00 0.00 C ATOM 464 O HIS A 32 8.727 7.242 4.103 1.00 0.00 O ATOM 465 CB HIS A 32 6.646 4.884 3.230 1.00 0.00 C ATOM 466 CG HIS A 32 6.210 3.572 3.825 1.00 0.00 C ATOM 467 ND1 HIS A 32 6.880 2.869 4.795 1.00 0.00 N ATOM 468 CD2 HIS A 32 5.188 2.783 3.384 1.00 0.00 C ATOM 469 CE1 HIS A 32 6.297 1.670 4.930 1.00 0.00 C ATOM 470 NE2 HIS A 32 5.255 1.550 4.073 1.00 0.00 N ATOM 0 H HIS A 32 4.566 6.085 3.814 1.00 0.00 H new ATOM 0 HA HIS A 32 7.003 5.755 5.178 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.997 5.118 2.386 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.655 4.770 2.834 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.686 3.203 5.324 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.455 3.053 2.638 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.614 0.906 5.625 1.00 0.00 H new ATOM 478 N SER A 33 7.078 8.041 2.790 1.00 0.00 N ATOM 479 CA SER A 33 7.859 9.120 2.160 1.00 0.00 C ATOM 480 C SER A 33 8.436 10.129 3.168 1.00 0.00 C ATOM 481 O SER A 33 9.547 10.627 2.973 1.00 0.00 O ATOM 482 CB SER A 33 6.988 9.838 1.120 1.00 0.00 C ATOM 483 OG SER A 33 7.775 10.690 0.303 1.00 0.00 O ATOM 0 H SER A 33 6.107 8.018 2.480 1.00 0.00 H new ATOM 0 HA SER A 33 8.719 8.654 1.678 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.476 9.103 0.499 1.00 0.00 H new ATOM 0 HB3 SER A 33 6.218 10.421 1.625 1.00 0.00 H new ATOM 0 HG SER A 33 7.200 11.136 -0.353 1.00 0.00 H new ATOM 489 N THR A 34 7.762 10.359 4.304 1.00 0.00 N ATOM 490 CA THR A 34 8.290 11.136 5.449 1.00 0.00 C ATOM 491 C THR A 34 9.214 10.303 6.369 1.00 0.00 C ATOM 492 O THR A 34 9.199 10.426 7.594 1.00 0.00 O ATOM 493 CB THR A 34 7.174 11.934 6.155 1.00 0.00 C ATOM 494 OG1 THR A 34 7.706 12.825 7.115 1.00 0.00 O ATOM 495 CG2 THR A 34 6.086 11.095 6.825 1.00 0.00 C ATOM 0 H THR A 34 6.818 10.007 4.462 1.00 0.00 H new ATOM 0 HA THR A 34 8.964 11.899 5.059 1.00 0.00 H new ATOM 0 HB THR A 34 6.694 12.473 5.338 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.388 12.364 7.647 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.353 11.754 7.290 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.593 10.474 6.077 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.535 10.457 7.586 1.00 0.00 H new ATOM 503 N GLU A 35 10.049 9.456 5.755 1.00 0.00 N ATOM 504 CA GLU A 35 11.106 8.629 6.362 1.00 0.00 C ATOM 505 C GLU A 35 10.616 7.694 7.490 1.00 0.00 C ATOM 506 O GLU A 35 11.099 7.737 8.626 1.00 0.00 O ATOM 507 CB GLU A 35 12.303 9.525 6.736 1.00 0.00 C ATOM 508 CG GLU A 35 13.636 8.783 6.933 1.00 0.00 C ATOM 509 CD GLU A 35 14.168 8.182 5.617 1.00 0.00 C ATOM 510 OE1 GLU A 35 14.868 8.893 4.858 1.00 0.00 O ATOM 511 OE2 GLU A 35 13.894 6.989 5.337 1.00 0.00 O ATOM 0 H GLU A 35 10.002 9.319 4.745 1.00 0.00 H new ATOM 0 HA GLU A 35 11.450 7.913 5.615 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.434 10.275 5.955 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.063 10.060 7.655 1.00 0.00 H new ATOM 0 HG2 GLU A 35 14.376 9.471 7.341 1.00 0.00 H new ATOM 0 HG3 GLU A 35 13.502 7.987 7.666 1.00 0.00 H new ATOM 518 N LYS A 36 9.635 6.843 7.160 1.00 0.00 N ATOM 519 CA LYS A 36 9.047 5.817 8.051 1.00 0.00 C ATOM 520 C LYS A 36 9.246 4.392 7.519 1.00 0.00 C ATOM 521 O LYS A 36 8.841 4.109 6.368 1.00 0.00 O ATOM 522 CB LYS A 36 7.559 6.115 8.336 1.00 0.00 C ATOM 523 CG LYS A 36 7.258 7.522 8.879 1.00 0.00 C ATOM 524 CD LYS A 36 7.900 7.819 10.241 1.00 0.00 C ATOM 525 CE LYS A 36 7.629 9.275 10.633 1.00 0.00 C ATOM 526 NZ LYS A 36 8.282 9.626 11.920 1.00 0.00 N ATOM 527 OXT LYS A 36 9.809 3.558 8.265 1.00 0.00 O ATOM 0 H LYS A 36 9.209 6.845 6.233 1.00 0.00 H new ATOM 0 HA LYS A 36 9.587 5.870 8.996 1.00 0.00 H new ATOM 0 HB2 LYS A 36 6.995 5.972 7.414 1.00 0.00 H new ATOM 0 HB3 LYS A 36 7.190 5.381 9.053 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.606 8.261 8.157 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.178 7.643 8.964 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.496 7.147 10.998 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.974 7.639 10.195 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.993 9.937 9.847 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.554 9.436 10.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.077 10.618 12.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.916 9.010 12.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 9.310 9.496 11.834 1.00 0.00 H new TER 541 LYS A 36 HETATM 542 ZN ZN A 101 3.929 0.234 3.657 1.00 0.00 ZN