USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=13 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0149 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -45:sc= 0.152 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 150: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 24 ASN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -172:sc= 0 (180deg=-0.104) USER MOD Single : A 30 ASN : amide:sc= -0.13 K(o=-0.13,f=-2.4!) 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+ 160:sc= -0.283 (180deg=-0.899) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.149 -17.999 -2.535 1.00 0.00 N ATOM 2 CA GLY A 1 6.983 -19.316 -1.949 1.00 0.00 C ATOM 3 C GLY A 1 5.658 -19.468 -1.228 1.00 0.00 C ATOM 4 O GLY A 1 5.623 -19.801 -0.043 1.00 0.00 O ATOM 0 H1 GLY A 1 8.070 -17.946 -3.016 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.389 -17.827 -3.223 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.108 -17.278 -1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.055 -20.070 -2.732 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.797 -19.504 -1.249 1.00 0.00 H new ATOM 8 N SER A 2 4.565 -19.221 -1.943 1.00 0.00 N ATOM 9 CA SER A 2 3.232 -19.326 -1.363 1.00 0.00 C ATOM 10 C SER A 2 3.010 -20.710 -0.759 1.00 0.00 C ATOM 11 O SER A 2 3.214 -21.728 -1.420 1.00 0.00 O ATOM 12 CB SER A 2 2.167 -19.044 -2.424 1.00 0.00 C ATOM 13 OG SER A 2 2.010 -20.150 -3.296 1.00 0.00 O ATOM 0 H SER A 2 4.577 -18.947 -2.925 1.00 0.00 H new ATOM 0 HA SER A 2 3.149 -18.584 -0.569 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.216 -18.821 -1.939 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.446 -18.161 -2.998 1.00 0.00 H new ATOM 0 HG SER A 2 1.323 -19.945 -3.964 1.00 0.00 H new ATOM 19 N SER A 3 2.591 -20.738 0.502 1.00 0.00 N ATOM 20 CA SER A 3 2.345 -21.996 1.198 1.00 0.00 C ATOM 21 C SER A 3 0.852 -22.201 1.436 1.00 0.00 C ATOM 22 O SER A 3 0.316 -23.282 1.196 1.00 0.00 O ATOM 23 CB SER A 3 3.094 -22.021 2.531 1.00 0.00 C ATOM 24 OG SER A 3 2.641 -23.083 3.352 1.00 0.00 O ATOM 0 H SER A 3 2.415 -19.904 1.063 1.00 0.00 H new ATOM 0 HA SER A 3 2.710 -22.808 0.570 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.163 -22.129 2.349 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.953 -21.072 3.048 1.00 0.00 H new ATOM 0 HG SER A 3 3.137 -23.077 4.197 1.00 0.00 H new ATOM 30 N GLY A 4 0.185 -21.154 1.912 1.00 0.00 N ATOM 31 CA GLY A 4 -1.239 -21.239 2.176 1.00 0.00 C ATOM 32 C GLY A 4 -2.076 -20.865 0.969 1.00 0.00 C ATOM 33 O GLY A 4 -2.067 -19.715 0.531 1.00 0.00 O ATOM 0 H GLY A 4 0.606 -20.248 2.119 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.488 -22.254 2.486 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.491 -20.581 3.007 1.00 0.00 H new ATOM 37 N SER A 5 -2.800 -21.840 0.428 1.00 0.00 N ATOM 38 CA SER A 5 -3.642 -21.608 -0.740 1.00 0.00 C ATOM 39 C SER A 5 -4.379 -20.277 -0.623 1.00 0.00 C ATOM 40 O SER A 5 -4.343 -19.453 -1.537 1.00 0.00 O ATOM 41 CB SER A 5 -4.649 -22.749 -0.903 1.00 0.00 C ATOM 42 OG SER A 5 -4.098 -23.809 -1.665 1.00 0.00 O ATOM 0 H SER A 5 -2.820 -22.797 0.780 1.00 0.00 H new ATOM 0 HA SER A 5 -2.999 -21.571 -1.619 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.947 -23.119 0.078 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.550 -22.376 -1.390 1.00 0.00 H new ATOM 0 HG SER A 5 -4.760 -24.526 -1.754 1.00 0.00 H new ATOM 48 N SER A 6 -5.048 -20.076 0.508 1.00 0.00 N ATOM 49 CA SER A 6 -5.798 -18.847 0.744 1.00 0.00 C ATOM 50 C SER A 6 -4.887 -17.753 1.294 1.00 0.00 C ATOM 51 O SER A 6 -4.628 -17.691 2.494 1.00 0.00 O ATOM 52 CB SER A 6 -6.948 -19.106 1.718 1.00 0.00 C ATOM 53 OG SER A 6 -7.805 -17.981 1.806 1.00 0.00 O ATOM 0 H SER A 6 -5.086 -20.748 1.275 1.00 0.00 H new ATOM 0 HA SER A 6 -6.207 -18.511 -0.209 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.517 -19.976 1.390 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.548 -19.340 2.704 1.00 0.00 H new ATOM 0 HG SER A 6 -8.533 -18.173 2.434 1.00 0.00 H new ATOM 59 N GLY A 7 -4.405 -16.891 0.404 1.00 0.00 N ATOM 60 CA GLY A 7 -3.529 -15.810 0.817 1.00 0.00 C ATOM 61 C GLY A 7 -4.250 -14.479 0.903 1.00 0.00 C ATOM 62 O GLY A 7 -5.450 -14.431 1.178 1.00 0.00 O ATOM 0 H GLY A 7 -4.605 -16.922 -0.596 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.096 -16.048 1.789 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.702 -15.727 0.111 1.00 0.00 H new ATOM 66 N LYS A 8 -3.519 -13.395 0.669 1.00 0.00 N ATOM 67 CA LYS A 8 -4.095 -12.057 0.722 1.00 0.00 C ATOM 68 C LYS A 8 -4.244 -11.474 -0.680 1.00 0.00 C ATOM 69 O LYS A 8 -3.506 -11.818 -1.603 1.00 0.00 O ATOM 70 CB LYS A 8 -3.222 -11.137 1.578 1.00 0.00 C ATOM 71 CG LYS A 8 -3.094 -11.591 3.022 1.00 0.00 C ATOM 72 CD LYS A 8 -2.107 -12.738 3.160 1.00 0.00 C ATOM 73 CE LYS A 8 -1.835 -13.066 4.620 1.00 0.00 C ATOM 74 NZ LYS A 8 -0.811 -12.161 5.211 1.00 0.00 N ATOM 0 H LYS A 8 -2.525 -13.417 0.441 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.084 -12.132 1.173 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.228 -11.078 1.135 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.640 -10.131 1.558 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.769 -10.754 3.640 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.070 -11.903 3.394 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.500 -13.620 2.655 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.172 -12.477 2.664 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.761 -12.986 5.189 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.498 -14.099 4.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.654 -12.417 6.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.081 -12.255 4.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.143 -11.177 5.155 1.00 0.00 H new ATOM 88 N PRO A 9 -5.220 -10.569 -0.844 1.00 0.00 N ATOM 89 CA PRO A 9 -5.487 -9.917 -2.130 1.00 0.00 C ATOM 90 C PRO A 9 -4.383 -8.943 -2.527 1.00 0.00 C ATOM 91 O PRO A 9 -4.007 -8.858 -3.696 1.00 0.00 O ATOM 92 CB PRO A 9 -6.798 -9.167 -1.882 1.00 0.00 C ATOM 93 CG PRO A 9 -6.826 -8.929 -0.412 1.00 0.00 C ATOM 94 CD PRO A 9 -6.138 -10.111 0.212 1.00 0.00 C ATOM 0 HA PRO A 9 -5.539 -10.636 -2.948 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.828 -8.229 -2.436 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.657 -9.755 -2.204 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.315 -8.001 -0.157 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.850 -8.838 -0.051 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.600 -9.831 1.118 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.849 -10.888 0.491 1.00 0.00 H new ATOM 102 N PHE A 10 -3.866 -8.210 -1.546 1.00 0.00 N ATOM 103 CA PHE A 10 -2.805 -7.241 -1.793 1.00 0.00 C ATOM 104 C PHE A 10 -1.554 -7.588 -0.991 1.00 0.00 C ATOM 105 O PHE A 10 -1.560 -7.544 0.239 1.00 0.00 O ATOM 106 CB PHE A 10 -3.279 -5.831 -1.436 1.00 0.00 C ATOM 107 CG PHE A 10 -4.639 -5.499 -1.982 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.781 -4.992 -3.263 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.775 -5.695 -1.213 1.00 0.00 C ATOM 110 CE1 PHE A 10 -6.031 -4.686 -3.768 1.00 0.00 C ATOM 111 CE2 PHE A 10 -7.027 -5.392 -1.713 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.155 -4.885 -2.992 1.00 0.00 C ATOM 0 H PHE A 10 -4.165 -8.269 -0.573 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.556 -7.275 -2.854 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.296 -5.726 -0.351 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.558 -5.107 -1.815 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.905 -4.834 -3.875 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.681 -6.089 -0.212 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.128 -4.292 -4.769 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.905 -5.551 -1.105 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.132 -4.645 -3.384 1.00 0.00 H new ATOM 122 N LYS A 11 -0.483 -7.933 -1.697 1.00 0.00 N ATOM 123 CA LYS A 11 0.777 -8.287 -1.053 1.00 0.00 C ATOM 124 C LYS A 11 1.894 -7.343 -1.486 1.00 0.00 C ATOM 125 O LYS A 11 2.405 -7.442 -2.602 1.00 0.00 O ATOM 126 CB LYS A 11 1.156 -9.731 -1.388 1.00 0.00 C ATOM 127 CG LYS A 11 2.245 -10.297 -0.493 1.00 0.00 C ATOM 128 CD LYS A 11 3.537 -9.508 -0.619 1.00 0.00 C ATOM 129 CE LYS A 11 4.747 -10.359 -0.267 1.00 0.00 C ATOM 130 NZ LYS A 11 5.192 -11.194 -1.418 1.00 0.00 N ATOM 0 H LYS A 11 -0.462 -7.975 -2.716 1.00 0.00 H new ATOM 0 HA LYS A 11 0.644 -8.193 0.025 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.269 -10.359 -1.308 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.488 -9.779 -2.425 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.909 -10.283 0.544 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.427 -11.339 -0.755 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.638 -9.134 -1.638 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.499 -8.639 0.037 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.565 -9.713 0.051 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.504 -11.004 0.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.019 -11.759 -1.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.420 -11.829 -1.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.448 -10.578 -2.215 1.00 0.00 H new ATOM 144 N CYS A 12 2.268 -6.430 -0.597 1.00 0.00 N ATOM 145 CA CYS A 12 3.325 -5.468 -0.887 1.00 0.00 C ATOM 146 C CYS A 12 4.443 -6.117 -1.699 1.00 0.00 C ATOM 147 O CYS A 12 4.974 -7.161 -1.320 1.00 0.00 O ATOM 148 CB CYS A 12 3.892 -4.894 0.413 1.00 0.00 C ATOM 149 SG CYS A 12 5.109 -3.562 0.169 1.00 0.00 S ATOM 0 H CYS A 12 1.855 -6.336 0.331 1.00 0.00 H new ATOM 0 HA CYS A 12 2.894 -4.659 -1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.070 -4.514 1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.359 -5.699 0.980 1.00 0.00 H new ATOM 154 N SER A 13 4.795 -5.490 -2.817 1.00 0.00 N ATOM 155 CA SER A 13 5.847 -6.008 -3.684 1.00 0.00 C ATOM 156 C SER A 13 7.226 -5.632 -3.150 1.00 0.00 C ATOM 157 O SER A 13 8.241 -5.840 -3.816 1.00 0.00 O ATOM 158 CB SER A 13 5.675 -5.470 -5.106 1.00 0.00 C ATOM 159 OG SER A 13 6.394 -6.257 -6.039 1.00 0.00 O ATOM 0 H SER A 13 4.368 -4.623 -3.143 1.00 0.00 H new ATOM 0 HA SER A 13 5.767 -7.095 -3.701 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.617 -5.463 -5.370 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.022 -4.438 -5.152 1.00 0.00 H new ATOM 0 HG SER A 13 7.292 -6.439 -5.690 1.00 0.00 H new ATOM 165 N LEU A 14 7.254 -5.077 -1.943 1.00 0.00 N ATOM 166 CA LEU A 14 8.508 -4.672 -1.317 1.00 0.00 C ATOM 167 C LEU A 14 8.850 -5.583 -0.143 1.00 0.00 C ATOM 168 O LEU A 14 9.944 -6.144 -0.077 1.00 0.00 O ATOM 169 CB LEU A 14 8.417 -3.221 -0.841 1.00 0.00 C ATOM 170 CG LEU A 14 7.711 -2.248 -1.786 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.614 -0.867 -1.155 1.00 0.00 C ATOM 172 CD2 LEU A 14 8.438 -2.177 -3.120 1.00 0.00 C ATOM 0 H LEU A 14 6.423 -4.897 -1.379 1.00 0.00 H new ATOM 0 HA LEU A 14 9.300 -4.756 -2.061 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.898 -3.206 0.118 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.428 -2.854 -0.663 1.00 0.00 H new ATOM 0 HG LEU A 14 6.700 -2.615 -1.966 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.109 -0.188 -1.842 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.048 -0.931 -0.226 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.616 -0.492 -0.945 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.921 -1.480 -3.779 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.460 -1.835 -2.959 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.454 -3.166 -3.579 1.00 0.00 H new ATOM 184 N CYS A 15 7.907 -5.728 0.781 1.00 0.00 N ATOM 185 CA CYS A 15 8.106 -6.573 1.953 1.00 0.00 C ATOM 186 C CYS A 15 7.018 -7.639 2.047 1.00 0.00 C ATOM 187 O CYS A 15 6.180 -7.763 1.155 1.00 0.00 O ATOM 188 CB CYS A 15 8.115 -5.723 3.225 1.00 0.00 C ATOM 189 SG CYS A 15 6.515 -4.938 3.605 1.00 0.00 S ATOM 0 H CYS A 15 6.996 -5.271 0.741 1.00 0.00 H new ATOM 0 HA CYS A 15 9.070 -7.072 1.851 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.409 -6.350 4.067 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.874 -4.947 3.125 1.00 0.00 H new ATOM 194 N GLU A 16 7.039 -8.404 3.134 1.00 0.00 N ATOM 195 CA GLU A 16 6.054 -9.459 3.344 1.00 0.00 C ATOM 196 C GLU A 16 4.781 -8.898 3.970 1.00 0.00 C ATOM 197 O GLU A 16 4.053 -9.608 4.664 1.00 0.00 O ATOM 198 CB GLU A 16 6.634 -10.558 4.237 1.00 0.00 C ATOM 199 CG GLU A 16 5.901 -11.884 4.123 1.00 0.00 C ATOM 200 CD GLU A 16 6.164 -12.585 2.805 1.00 0.00 C ATOM 201 OE1 GLU A 16 7.214 -12.311 2.187 1.00 0.00 O ATOM 202 OE2 GLU A 16 5.321 -13.408 2.391 1.00 0.00 O ATOM 0 H GLU A 16 7.726 -8.313 3.882 1.00 0.00 H new ATOM 0 HA GLU A 16 5.803 -9.885 2.373 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.682 -10.709 3.979 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.605 -10.225 5.274 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.205 -12.534 4.943 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.830 -11.713 4.232 1.00 0.00 H new ATOM 209 N TYR A 17 4.520 -7.619 3.721 1.00 0.00 N ATOM 210 CA TYR A 17 3.337 -6.961 4.263 1.00 0.00 C ATOM 211 C TYR A 17 2.146 -7.122 3.323 1.00 0.00 C ATOM 212 O TYR A 17 2.242 -6.844 2.128 1.00 0.00 O ATOM 213 CB TYR A 17 3.617 -5.476 4.500 1.00 0.00 C ATOM 214 CG TYR A 17 2.461 -4.735 5.132 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.428 -4.226 4.353 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.400 -4.543 6.506 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.370 -3.547 4.925 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.345 -3.868 7.087 1.00 0.00 C ATOM 219 CZ TYR A 17 0.332 -3.371 6.293 1.00 0.00 C ATOM 220 OH TYR A 17 -0.720 -2.696 6.868 1.00 0.00 O ATOM 0 H TYR A 17 5.112 -7.018 3.148 1.00 0.00 H new ATOM 0 HA TYR A 17 3.093 -7.434 5.214 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.494 -5.378 5.140 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.863 -5.005 3.548 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.453 -4.364 3.282 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.192 -4.929 7.131 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.423 -3.156 4.305 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.313 -3.730 8.158 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.594 -2.661 7.839 1.00 0.00 H new ATOM 230 N ALA A 18 1.023 -7.571 3.873 1.00 0.00 N ATOM 231 CA ALA A 18 -0.188 -7.767 3.086 1.00 0.00 C ATOM 232 C ALA A 18 -1.435 -7.496 3.921 1.00 0.00 C ATOM 233 O ALA A 18 -1.410 -7.604 5.148 1.00 0.00 O ATOM 234 CB ALA A 18 -0.227 -9.178 2.518 1.00 0.00 C ATOM 0 H ALA A 18 0.927 -7.806 4.861 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.174 -7.056 2.260 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.137 -9.310 1.933 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.642 -9.337 1.879 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.214 -9.900 3.335 1.00 0.00 H new ATOM 240 N THR A 19 -2.527 -7.144 3.249 1.00 0.00 N ATOM 241 CA THR A 19 -3.783 -6.856 3.930 1.00 0.00 C ATOM 242 C THR A 19 -4.972 -7.052 2.995 1.00 0.00 C ATOM 243 O THR A 19 -4.871 -6.820 1.791 1.00 0.00 O ATOM 244 CB THR A 19 -3.808 -5.417 4.479 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.076 -5.147 5.087 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.548 -4.410 3.369 1.00 0.00 C ATOM 0 H THR A 19 -2.567 -7.052 2.234 1.00 0.00 H new ATOM 0 HA THR A 19 -3.859 -7.555 4.763 1.00 0.00 H new ATOM 0 HB THR A 19 -3.020 -5.323 5.226 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.960 -4.498 5.812 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.570 -3.401 3.781 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.570 -4.600 2.927 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.317 -4.506 2.603 1.00 0.00 H new ATOM 254 N ARG A 20 -6.097 -7.479 3.559 1.00 0.00 N ATOM 255 CA ARG A 20 -7.305 -7.706 2.775 1.00 0.00 C ATOM 256 C ARG A 20 -7.831 -6.397 2.194 1.00 0.00 C ATOM 257 O ARG A 20 -8.221 -6.336 1.028 1.00 0.00 O ATOM 258 CB ARG A 20 -8.384 -8.362 3.640 1.00 0.00 C ATOM 259 CG ARG A 20 -8.217 -9.866 3.785 1.00 0.00 C ATOM 260 CD ARG A 20 -8.625 -10.597 2.515 1.00 0.00 C ATOM 261 NE ARG A 20 -10.076 -10.689 2.379 1.00 0.00 N ATOM 262 CZ ARG A 20 -10.685 -11.104 1.274 1.00 0.00 C ATOM 263 NH1 ARG A 20 -9.973 -11.464 0.215 1.00 0.00 N ATOM 264 NH2 ARG A 20 -12.010 -11.161 1.226 1.00 0.00 N ATOM 0 H ARG A 20 -6.197 -7.675 4.555 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.053 -8.374 1.951 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.371 -7.906 4.630 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.362 -8.154 3.206 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.178 -10.097 4.021 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.820 -10.221 4.620 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.212 -10.079 1.650 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.197 -11.599 2.520 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.653 -10.420 3.176 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.954 -11.423 0.247 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.444 -11.782 -0.632 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.562 -10.886 2.038 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.476 -11.480 0.377 1.00 0.00 H new ATOM 278 N SER A 21 -7.839 -5.352 3.015 1.00 0.00 N ATOM 279 CA SER A 21 -8.320 -4.045 2.584 1.00 0.00 C ATOM 280 C SER A 21 -7.200 -3.242 1.930 1.00 0.00 C ATOM 281 O SER A 21 -6.199 -2.916 2.569 1.00 0.00 O ATOM 282 CB SER A 21 -8.891 -3.270 3.774 1.00 0.00 C ATOM 283 OG SER A 21 -10.171 -3.760 4.135 1.00 0.00 O ATOM 0 H SER A 21 -7.518 -5.385 3.983 1.00 0.00 H new ATOM 0 HA SER A 21 -9.109 -4.201 1.848 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.214 -3.352 4.624 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.961 -2.212 3.523 1.00 0.00 H new ATOM 0 HG SER A 21 -10.513 -3.250 4.898 1.00 0.00 H new ATOM 289 N LYS A 22 -7.376 -2.925 0.652 1.00 0.00 N ATOM 290 CA LYS A 22 -6.383 -2.159 -0.091 1.00 0.00 C ATOM 291 C LYS A 22 -6.030 -0.869 0.643 1.00 0.00 C ATOM 292 O LYS A 22 -4.876 -0.441 0.645 1.00 0.00 O ATOM 293 CB LYS A 22 -6.903 -1.835 -1.493 1.00 0.00 C ATOM 294 CG LYS A 22 -8.126 -0.934 -1.495 1.00 0.00 C ATOM 295 CD LYS A 22 -8.420 -0.396 -2.885 1.00 0.00 C ATOM 296 CE LYS A 22 -9.040 -1.461 -3.776 1.00 0.00 C ATOM 297 NZ LYS A 22 -8.723 -1.237 -5.214 1.00 0.00 N ATOM 0 H LYS A 22 -8.198 -3.187 0.109 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.482 -2.766 -0.176 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.108 -1.356 -2.064 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.147 -2.766 -2.005 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.989 -1.490 -1.129 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.968 -0.103 -0.808 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.096 0.456 -2.811 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.498 -0.033 -3.338 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.677 -2.443 -3.473 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.121 -1.464 -3.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.164 -1.984 -5.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.091 -0.311 -5.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.692 -1.259 -5.350 1.00 0.00 H new ATOM 311 N SER A 23 -7.031 -0.255 1.266 1.00 0.00 N ATOM 312 CA SER A 23 -6.826 0.987 2.001 1.00 0.00 C ATOM 313 C SER A 23 -5.690 0.841 3.008 1.00 0.00 C ATOM 314 O SER A 23 -4.782 1.670 3.060 1.00 0.00 O ATOM 315 CB SER A 23 -8.113 1.395 2.722 1.00 0.00 C ATOM 316 OG SER A 23 -8.097 2.774 3.051 1.00 0.00 O ATOM 0 H SER A 23 -7.992 -0.598 1.276 1.00 0.00 H new ATOM 0 HA SER A 23 -6.556 1.764 1.286 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.973 1.179 2.088 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.229 0.802 3.630 1.00 0.00 H new ATOM 0 HG SER A 23 -8.930 3.011 3.509 1.00 0.00 H new ATOM 322 N ASN A 24 -5.748 -0.219 3.807 1.00 0.00 N ATOM 323 CA ASN A 24 -4.725 -0.475 4.814 1.00 0.00 C ATOM 324 C ASN A 24 -3.334 -0.483 4.187 1.00 0.00 C ATOM 325 O ASN A 24 -2.416 0.176 4.676 1.00 0.00 O ATOM 326 CB ASN A 24 -4.990 -1.810 5.513 1.00 0.00 C ATOM 327 CG ASN A 24 -5.913 -1.664 6.707 1.00 0.00 C ATOM 328 OD1 ASN A 24 -7.072 -2.079 6.664 1.00 0.00 O ATOM 329 ND2 ASN A 24 -5.403 -1.072 7.781 1.00 0.00 N ATOM 0 H ASN A 24 -6.493 -0.915 3.777 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.767 0.327 5.551 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.429 -2.509 4.801 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.043 -2.240 5.840 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.977 -0.946 8.615 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.437 -0.744 7.772 1.00 0.00 H new ATOM 336 N LEU A 25 -3.186 -1.234 3.100 1.00 0.00 N ATOM 337 CA LEU A 25 -1.908 -1.328 2.404 1.00 0.00 C ATOM 338 C LEU A 25 -1.463 0.039 1.895 1.00 0.00 C ATOM 339 O LEU A 25 -0.306 0.428 2.059 1.00 0.00 O ATOM 340 CB LEU A 25 -2.012 -2.311 1.236 1.00 0.00 C ATOM 341 CG LEU A 25 -0.752 -2.480 0.387 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.454 -2.755 1.271 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.939 -3.600 -0.627 1.00 0.00 C ATOM 0 H LEU A 25 -3.935 -1.786 2.682 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.163 -1.692 3.112 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.292 -3.287 1.632 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.824 -1.986 0.585 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.575 -1.551 -0.155 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.342 -2.873 0.649 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.600 -1.921 1.958 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.287 -3.669 1.841 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.032 -3.706 -1.223 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.141 -4.535 -0.104 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.777 -3.362 -1.282 1.00 0.00 H new ATOM 355 N LYS A 26 -2.389 0.765 1.278 1.00 0.00 N ATOM 356 CA LYS A 26 -2.094 2.091 0.748 1.00 0.00 C ATOM 357 C LYS A 26 -1.338 2.931 1.772 1.00 0.00 C ATOM 358 O LYS A 26 -0.426 3.680 1.423 1.00 0.00 O ATOM 359 CB LYS A 26 -3.388 2.801 0.346 1.00 0.00 C ATOM 360 CG LYS A 26 -3.222 4.297 0.138 1.00 0.00 C ATOM 361 CD LYS A 26 -3.394 5.063 1.439 1.00 0.00 C ATOM 362 CE LYS A 26 -2.565 6.338 1.448 1.00 0.00 C ATOM 363 NZ LYS A 26 -3.194 7.403 2.278 1.00 0.00 N ATOM 0 H LYS A 26 -3.351 0.457 1.133 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.464 1.971 -0.133 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.767 2.355 -0.573 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.140 2.631 1.116 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.235 4.500 -0.277 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.953 4.647 -0.591 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.446 5.311 1.580 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.100 4.431 2.277 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.568 6.120 1.831 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.442 6.699 0.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.599 8.255 2.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.135 7.629 1.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.288 7.069 3.258 1.00 0.00 H new ATOM 377 N ALA A 27 -1.722 2.800 3.038 1.00 0.00 N ATOM 378 CA ALA A 27 -1.077 3.544 4.113 1.00 0.00 C ATOM 379 C ALA A 27 0.280 2.943 4.460 1.00 0.00 C ATOM 380 O ALA A 27 1.222 3.662 4.793 1.00 0.00 O ATOM 381 CB ALA A 27 -1.972 3.576 5.343 1.00 0.00 C ATOM 0 H ALA A 27 -2.476 2.186 3.344 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.915 4.565 3.768 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.478 4.135 6.138 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.917 4.059 5.093 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.163 2.557 5.680 1.00 0.00 H new ATOM 387 N HIS A 28 0.374 1.619 4.379 1.00 0.00 N ATOM 388 CA HIS A 28 1.618 0.921 4.685 1.00 0.00 C ATOM 389 C HIS A 28 2.697 1.261 3.662 1.00 0.00 C ATOM 390 O HIS A 28 3.842 1.536 4.022 1.00 0.00 O ATOM 391 CB HIS A 28 1.385 -0.590 4.715 1.00 0.00 C ATOM 392 CG HIS A 28 2.606 -1.391 4.384 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.508 -1.816 5.336 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.072 -1.845 3.196 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.477 -2.496 4.748 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.235 -2.529 3.450 1.00 0.00 N ATOM 0 H HIS A 28 -0.396 1.009 4.104 1.00 0.00 H new ATOM 0 HA HIS A 28 1.958 1.248 5.668 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.031 -0.875 5.706 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.593 -0.841 4.009 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.438 -1.634 6.337 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.614 -1.697 2.229 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.323 -2.948 5.245 1.00 0.00 H new ATOM 404 N MET A 29 2.325 1.239 2.387 1.00 0.00 N ATOM 405 CA MET A 29 3.262 1.546 1.312 1.00 0.00 C ATOM 406 C MET A 29 4.007 2.847 1.595 1.00 0.00 C ATOM 407 O MET A 29 5.207 2.953 1.345 1.00 0.00 O ATOM 408 CB MET A 29 2.524 1.647 -0.024 1.00 0.00 C ATOM 409 CG MET A 29 1.827 0.360 -0.432 1.00 0.00 C ATOM 410 SD MET A 29 2.939 -1.060 -0.440 1.00 0.00 S ATOM 411 CE MET A 29 3.982 -0.666 -1.841 1.00 0.00 C ATOM 0 H MET A 29 1.382 1.012 2.072 1.00 0.00 H new ATOM 0 HA MET A 29 3.990 0.736 1.256 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.786 2.447 0.038 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.234 1.928 -0.802 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.001 0.166 0.252 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.395 0.484 -1.425 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.629 -1.515 -2.063 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.359 -0.447 -2.708 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.594 0.204 -1.605 1.00 0.00 H new ATOM 421 N ASN A 30 3.287 3.834 2.117 1.00 0.00 N ATOM 422 CA ASN A 30 3.880 5.128 2.433 1.00 0.00 C ATOM 423 C ASN A 30 5.106 4.962 3.326 1.00 0.00 C ATOM 424 O ASN A 30 6.123 5.628 3.132 1.00 0.00 O ATOM 425 CB ASN A 30 2.853 6.029 3.122 1.00 0.00 C ATOM 426 CG ASN A 30 2.058 6.860 2.133 1.00 0.00 C ATOM 427 OD1 ASN A 30 2.353 6.874 0.938 1.00 0.00 O ATOM 428 ND2 ASN A 30 1.044 7.559 2.630 1.00 0.00 N ATOM 0 H ASN A 30 2.292 3.763 2.330 1.00 0.00 H new ATOM 0 HA ASN A 30 4.193 5.593 1.498 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.170 5.415 3.708 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.365 6.691 3.820 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.473 8.138 2.014 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.836 7.517 3.628 1.00 0.00 H new ATOM 435 N ARG A 31 5.003 4.068 4.304 1.00 0.00 N ATOM 436 CA ARG A 31 6.102 3.813 5.226 1.00 0.00 C ATOM 437 C ARG A 31 7.394 3.526 4.467 1.00 0.00 C ATOM 438 O ARG A 31 8.491 3.757 4.977 1.00 0.00 O ATOM 439 CB ARG A 31 5.765 2.636 6.143 1.00 0.00 C ATOM 440 CG ARG A 31 4.609 2.913 7.090 1.00 0.00 C ATOM 441 CD ARG A 31 4.112 1.637 7.751 1.00 0.00 C ATOM 442 NE ARG A 31 5.041 1.149 8.767 1.00 0.00 N ATOM 443 CZ ARG A 31 4.699 0.300 9.729 1.00 0.00 C ATOM 444 NH1 ARG A 31 3.455 -0.153 9.806 1.00 0.00 N ATOM 445 NH2 ARG A 31 5.601 -0.097 10.617 1.00 0.00 N ATOM 0 H ARG A 31 4.168 3.508 4.478 1.00 0.00 H new ATOM 0 HA ARG A 31 6.248 4.707 5.832 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.522 1.768 5.531 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.648 2.377 6.727 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.926 3.621 7.856 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.792 3.382 6.541 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.139 1.820 8.207 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.968 0.868 6.992 1.00 0.00 H new ATOM 0 HE ARG A 31 6.006 1.479 8.736 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.759 0.151 9.125 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.195 -0.805 10.546 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.559 0.250 10.561 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.337 -0.749 11.355 1.00 0.00 H new ATOM 459 N HIS A 32 7.256 3.021 3.245 1.00 0.00 N ATOM 460 CA HIS A 32 8.413 2.703 2.414 1.00 0.00 C ATOM 461 C HIS A 32 8.936 3.951 1.711 1.00 0.00 C ATOM 462 O HIS A 32 9.320 3.901 0.542 1.00 0.00 O ATOM 463 CB HIS A 32 8.047 1.636 1.382 1.00 0.00 C ATOM 464 CG HIS A 32 7.809 0.283 1.977 1.00 0.00 C ATOM 465 ND1 HIS A 32 8.806 -0.468 2.563 1.00 0.00 N ATOM 466 CD2 HIS A 32 6.678 -0.454 2.077 1.00 0.00 C ATOM 467 CE1 HIS A 32 8.300 -1.609 2.996 1.00 0.00 C ATOM 468 NE2 HIS A 32 7.009 -1.625 2.713 1.00 0.00 N ATOM 0 H HIS A 32 6.356 2.823 2.808 1.00 0.00 H new ATOM 0 HA HIS A 32 9.200 2.316 3.061 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.151 1.951 0.848 1.00 0.00 H new ATOM 0 HB3 HIS A 32 8.848 1.564 0.646 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.783 -0.186 2.649 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.697 -0.173 1.722 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.848 -2.394 3.496 1.00 0.00 H new ATOM 476 N SER A 33 8.948 5.069 2.429 1.00 0.00 N ATOM 477 CA SER A 33 9.420 6.331 1.872 1.00 0.00 C ATOM 478 C SER A 33 10.427 6.995 2.807 1.00 0.00 C ATOM 479 O SER A 33 10.373 8.202 3.041 1.00 0.00 O ATOM 480 CB SER A 33 8.242 7.274 1.621 1.00 0.00 C ATOM 481 OG SER A 33 8.534 8.188 0.578 1.00 0.00 O ATOM 0 H SER A 33 8.636 5.127 3.398 1.00 0.00 H new ATOM 0 HA SER A 33 9.915 6.119 0.924 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.356 6.694 1.363 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.009 7.822 2.534 1.00 0.00 H new ATOM 0 HG SER A 33 7.765 8.779 0.436 1.00 0.00 H new ATOM 487 N THR A 34 11.347 6.196 3.338 1.00 0.00 N ATOM 488 CA THR A 34 12.367 6.703 4.248 1.00 0.00 C ATOM 489 C THR A 34 13.760 6.565 3.645 1.00 0.00 C ATOM 490 O THR A 34 14.711 6.199 4.334 1.00 0.00 O ATOM 491 CB THR A 34 12.330 5.966 5.600 1.00 0.00 C ATOM 492 OG1 THR A 34 12.447 4.555 5.392 1.00 0.00 O ATOM 493 CG2 THR A 34 11.039 6.269 6.346 1.00 0.00 C ATOM 0 H THR A 34 11.407 5.195 3.154 1.00 0.00 H new ATOM 0 HA THR A 34 12.148 7.758 4.411 1.00 0.00 H new ATOM 0 HB THR A 34 13.169 6.314 6.202 1.00 0.00 H new ATOM 0 HG1 THR A 34 12.424 4.094 6.256 1.00 0.00 H new ATOM 0 HG21 THR A 34 11.035 5.738 7.298 1.00 0.00 H new ATOM 0 HG22 THR A 34 10.967 7.341 6.529 1.00 0.00 H new ATOM 0 HG23 THR A 34 10.188 5.946 5.747 1.00 0.00 H new ATOM 501 N GLU A 35 13.873 6.862 2.354 1.00 0.00 N ATOM 502 CA GLU A 35 15.151 6.770 1.658 1.00 0.00 C ATOM 503 C GLU A 35 15.618 8.147 1.194 1.00 0.00 C ATOM 504 O GLU A 35 15.192 8.640 0.149 1.00 0.00 O ATOM 505 CB GLU A 35 15.039 5.826 0.460 1.00 0.00 C ATOM 506 CG GLU A 35 16.264 5.834 -0.439 1.00 0.00 C ATOM 507 CD GLU A 35 16.216 4.754 -1.502 1.00 0.00 C ATOM 508 OE1 GLU A 35 15.476 4.929 -2.493 1.00 0.00 O ATOM 509 OE2 GLU A 35 16.918 3.734 -1.343 1.00 0.00 O ATOM 0 H GLU A 35 13.095 7.168 1.769 1.00 0.00 H new ATOM 0 HA GLU A 35 15.887 6.372 2.356 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.871 4.812 0.822 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.165 6.103 -0.129 1.00 0.00 H new ATOM 0 HG2 GLU A 35 16.350 6.808 -0.920 1.00 0.00 H new ATOM 0 HG3 GLU A 35 17.158 5.699 0.170 1.00 0.00 H new ATOM 516 N LYS A 36 16.496 8.763 1.978 1.00 0.00 N ATOM 517 CA LYS A 36 17.022 10.082 1.649 1.00 0.00 C ATOM 518 C LYS A 36 17.291 10.203 0.152 1.00 0.00 C ATOM 519 O LYS A 36 17.518 9.186 -0.502 1.00 0.00 O ATOM 520 CB LYS A 36 18.309 10.351 2.432 1.00 0.00 C ATOM 521 CG LYS A 36 19.286 11.258 1.705 1.00 0.00 C ATOM 522 CD LYS A 36 20.123 12.071 2.679 1.00 0.00 C ATOM 523 CE LYS A 36 19.456 13.396 3.016 1.00 0.00 C ATOM 524 NZ LYS A 36 18.397 13.236 4.051 1.00 0.00 N ATOM 0 H LYS A 36 16.858 8.369 2.846 1.00 0.00 H new ATOM 0 HA LYS A 36 16.273 10.823 1.927 1.00 0.00 H new ATOM 0 HB2 LYS A 36 18.053 10.801 3.391 1.00 0.00 H new ATOM 0 HB3 LYS A 36 18.799 9.401 2.646 1.00 0.00 H new ATOM 0 HG2 LYS A 36 19.941 10.657 1.074 1.00 0.00 H new ATOM 0 HG3 LYS A 36 18.738 11.931 1.046 1.00 0.00 H new ATOM 0 HD2 LYS A 36 20.279 11.498 3.593 1.00 0.00 H new ATOM 0 HD3 LYS A 36 21.107 12.257 2.248 1.00 0.00 H new ATOM 0 HE2 LYS A 36 20.208 14.101 3.371 1.00 0.00 H new ATOM 0 HE3 LYS A 36 19.020 13.823 2.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 18.205 14.156 4.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 17.528 12.878 3.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 18.718 12.562 4.775 1.00 0.00 H new TER 538 LYS A 36 HETATM 539 ZN ZN A 181 5.899 -3.137 2.385 1.00 0.00 ZN