USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 302 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 13 HIS :FLIP no HD1:sc= -3.86! C(o=-5.4!,f=-4.7!) USER MOD Set 1.2: A 25 ASN : amide:sc= -0.832 K(o=-4.7,f=-6.8!) 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 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 22:sc= 0.476! USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -1.06 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.994 K(o=-0.99,f=-5.2!) USER MOD Single : A 32 GLN : amide:sc= -0.384 K(o=-0.38,f=-1.7!) USER MOD Single : A 36 THR OG1 : rot -59:sc= 1.11 USER MOD Single : A 39 ASN : amide:sc= -0.83 K(o=-0.83,f=-3.5!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.866 -11.245 2.246 1.00 0.00 N ATOM 2 CA GLY A 1 25.974 -12.184 1.591 1.00 0.00 C ATOM 3 C GLY A 1 24.524 -11.973 1.979 1.00 0.00 C ATOM 4 O GLY A 1 24.134 -12.239 3.116 1.00 0.00 O ATOM 0 H1 GLY A 1 27.845 -11.431 1.948 1.00 0.00 H new ATOM 0 H2 GLY A 1 26.602 -10.274 1.983 1.00 0.00 H new ATOM 0 H3 GLY A 1 26.791 -11.357 3.277 1.00 0.00 H new ATOM 0 HA2 GLY A 1 26.076 -12.084 0.510 1.00 0.00 H new ATOM 0 HA3 GLY A 1 26.271 -13.201 1.846 1.00 0.00 H new ATOM 8 N SER A 2 23.723 -11.492 1.034 1.00 0.00 N ATOM 9 CA SER A 2 22.309 -11.240 1.284 1.00 0.00 C ATOM 10 C SER A 2 21.438 -11.986 0.278 1.00 0.00 C ATOM 11 O SER A 2 21.915 -12.425 -0.768 1.00 0.00 O ATOM 12 CB SER A 2 22.017 -9.740 1.216 1.00 0.00 C ATOM 13 OG SER A 2 22.219 -9.240 -0.094 1.00 0.00 O ATOM 0 H SER A 2 24.030 -11.269 0.087 1.00 0.00 H new ATOM 0 HA SER A 2 22.071 -11.604 2.284 1.00 0.00 H new ATOM 0 HB2 SER A 2 20.989 -9.552 1.526 1.00 0.00 H new ATOM 0 HB3 SER A 2 22.663 -9.209 1.915 1.00 0.00 H new ATOM 0 HG SER A 2 22.024 -8.280 -0.111 1.00 0.00 H new ATOM 19 N SER A 3 20.156 -12.124 0.603 1.00 0.00 N ATOM 20 CA SER A 3 19.217 -12.819 -0.270 1.00 0.00 C ATOM 21 C SER A 3 18.416 -11.827 -1.107 1.00 0.00 C ATOM 22 O SER A 3 18.555 -10.614 -0.954 1.00 0.00 O ATOM 23 CB SER A 3 18.269 -13.689 0.557 1.00 0.00 C ATOM 24 OG SER A 3 18.985 -14.651 1.312 1.00 0.00 O ATOM 0 H SER A 3 19.744 -11.764 1.464 1.00 0.00 H new ATOM 0 HA SER A 3 19.789 -13.456 -0.944 1.00 0.00 H new ATOM 0 HB2 SER A 3 17.684 -13.059 1.227 1.00 0.00 H new ATOM 0 HB3 SER A 3 17.564 -14.193 -0.104 1.00 0.00 H new ATOM 0 HG SER A 3 18.356 -15.193 1.833 1.00 0.00 H new ATOM 30 N GLY A 4 17.576 -12.352 -1.994 1.00 0.00 N ATOM 31 CA GLY A 4 16.765 -11.500 -2.843 1.00 0.00 C ATOM 32 C GLY A 4 15.514 -11.007 -2.143 1.00 0.00 C ATOM 33 O GLY A 4 15.572 -10.092 -1.322 1.00 0.00 O ATOM 0 H GLY A 4 17.443 -13.353 -2.139 1.00 0.00 H new ATOM 0 HA2 GLY A 4 17.358 -10.644 -3.166 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.483 -12.050 -3.741 1.00 0.00 H new ATOM 37 N SER A 5 14.377 -11.615 -2.470 1.00 0.00 N ATOM 38 CA SER A 5 13.105 -11.229 -1.871 1.00 0.00 C ATOM 39 C SER A 5 12.378 -12.447 -1.308 1.00 0.00 C ATOM 40 O SER A 5 12.697 -13.586 -1.648 1.00 0.00 O ATOM 41 CB SER A 5 12.223 -10.527 -2.905 1.00 0.00 C ATOM 42 OG SER A 5 11.820 -11.424 -3.925 1.00 0.00 O ATOM 0 H SER A 5 14.311 -12.376 -3.146 1.00 0.00 H new ATOM 0 HA SER A 5 13.311 -10.540 -1.052 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.343 -10.110 -2.414 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.768 -9.692 -3.345 1.00 0.00 H new ATOM 0 HG SER A 5 11.256 -10.951 -4.572 1.00 0.00 H new ATOM 48 N SER A 6 11.398 -12.197 -0.445 1.00 0.00 N ATOM 49 CA SER A 6 10.628 -13.271 0.169 1.00 0.00 C ATOM 50 C SER A 6 9.316 -13.495 -0.578 1.00 0.00 C ATOM 51 O SER A 6 8.530 -12.567 -0.766 1.00 0.00 O ATOM 52 CB SER A 6 10.343 -12.949 1.637 1.00 0.00 C ATOM 53 OG SER A 6 9.292 -12.006 1.758 1.00 0.00 O ATOM 0 H SER A 6 11.119 -11.260 -0.156 1.00 0.00 H new ATOM 0 HA SER A 6 11.219 -14.185 0.113 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.078 -13.863 2.168 1.00 0.00 H new ATOM 0 HB3 SER A 6 11.244 -12.556 2.108 1.00 0.00 H new ATOM 0 HG SER A 6 8.745 -12.020 0.945 1.00 0.00 H new ATOM 59 N GLY A 7 9.087 -14.734 -1.002 1.00 0.00 N ATOM 60 CA GLY A 7 7.870 -15.058 -1.724 1.00 0.00 C ATOM 61 C GLY A 7 6.666 -15.167 -0.810 1.00 0.00 C ATOM 62 O GLY A 7 6.087 -14.156 -0.409 1.00 0.00 O ATOM 0 H GLY A 7 9.722 -15.519 -0.859 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.683 -14.292 -2.477 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.006 -16.000 -2.255 1.00 0.00 H new ATOM 66 N THR A 8 6.284 -16.397 -0.481 1.00 0.00 N ATOM 67 CA THR A 8 5.139 -16.635 0.389 1.00 0.00 C ATOM 68 C THR A 8 5.154 -15.693 1.587 1.00 0.00 C ATOM 69 O THR A 8 6.195 -15.473 2.204 1.00 0.00 O ATOM 70 CB THR A 8 5.110 -18.090 0.894 1.00 0.00 C ATOM 71 OG1 THR A 8 3.841 -18.374 1.495 1.00 0.00 O ATOM 72 CG2 THR A 8 6.221 -18.334 1.904 1.00 0.00 C ATOM 0 H THR A 8 6.751 -17.244 -0.804 1.00 0.00 H new ATOM 0 HA THR A 8 4.245 -16.447 -0.206 1.00 0.00 H new ATOM 0 HB THR A 8 5.264 -18.751 0.041 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.829 -19.301 1.812 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.181 -19.368 2.247 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.187 -18.144 1.436 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.093 -17.665 2.755 1.00 0.00 H new ATOM 80 N GLY A 9 3.990 -15.138 1.913 1.00 0.00 N ATOM 81 CA GLY A 9 3.891 -14.226 3.037 1.00 0.00 C ATOM 82 C GLY A 9 3.860 -12.774 2.605 1.00 0.00 C ATOM 83 O GLY A 9 4.533 -11.930 3.196 1.00 0.00 O ATOM 0 H GLY A 9 3.114 -15.304 1.418 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.989 -14.452 3.606 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.737 -14.385 3.705 1.00 0.00 H new ATOM 87 N GLU A 10 3.079 -12.483 1.570 1.00 0.00 N ATOM 88 CA GLU A 10 2.966 -11.122 1.058 1.00 0.00 C ATOM 89 C GLU A 10 1.504 -10.740 0.846 1.00 0.00 C ATOM 90 O GLU A 10 0.763 -11.433 0.149 1.00 0.00 O ATOM 91 CB GLU A 10 3.736 -10.982 -0.256 1.00 0.00 C ATOM 92 CG GLU A 10 5.238 -11.155 -0.103 1.00 0.00 C ATOM 93 CD GLU A 10 5.874 -10.041 0.706 1.00 0.00 C ATOM 94 OE1 GLU A 10 5.412 -8.887 0.593 1.00 0.00 O ATOM 95 OE2 GLU A 10 6.834 -10.325 1.452 1.00 0.00 O ATOM 0 H GLU A 10 2.516 -13.170 1.070 1.00 0.00 H new ATOM 0 HA GLU A 10 3.397 -10.447 1.797 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.364 -11.721 -0.966 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.534 -10.000 -0.683 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.443 -12.111 0.379 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.698 -11.190 -1.090 1.00 0.00 H new ATOM 102 N LYS A 11 1.094 -9.631 1.454 1.00 0.00 N ATOM 103 CA LYS A 11 -0.278 -9.155 1.333 1.00 0.00 C ATOM 104 C LYS A 11 -0.577 -8.713 -0.096 1.00 0.00 C ATOM 105 O LYS A 11 0.311 -8.300 -0.842 1.00 0.00 O ATOM 106 CB LYS A 11 -0.523 -7.993 2.299 1.00 0.00 C ATOM 107 CG LYS A 11 -0.033 -8.262 3.711 1.00 0.00 C ATOM 108 CD LYS A 11 -0.883 -9.313 4.405 1.00 0.00 C ATOM 109 CE LYS A 11 -0.592 -9.368 5.897 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.271 -10.521 6.552 1.00 0.00 N ATOM 0 H LYS A 11 1.693 -9.045 2.036 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.946 -9.978 1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.027 -7.102 1.915 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.591 -7.776 2.329 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.005 -8.594 3.680 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.054 -7.337 4.287 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.938 -9.091 4.247 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.692 -10.289 3.960 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.484 -9.443 6.055 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.919 -8.440 6.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.048 -10.524 7.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.300 -10.437 6.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.940 -11.408 6.123 1.00 0.00 H new ATOM 124 N PRO A 12 -1.857 -8.800 -0.488 1.00 0.00 N ATOM 125 CA PRO A 12 -2.302 -8.411 -1.829 1.00 0.00 C ATOM 126 C PRO A 12 -2.235 -6.904 -2.049 1.00 0.00 C ATOM 127 O PRO A 12 -2.662 -6.398 -3.087 1.00 0.00 O ATOM 128 CB PRO A 12 -3.754 -8.894 -1.875 1.00 0.00 C ATOM 129 CG PRO A 12 -4.189 -8.920 -0.450 1.00 0.00 C ATOM 130 CD PRO A 12 -2.968 -9.282 0.349 1.00 0.00 C ATOM 0 HA PRO A 12 -1.671 -8.839 -2.607 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.376 -8.223 -2.467 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.829 -9.882 -2.330 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.582 -7.950 -0.144 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.985 -9.649 -0.298 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.971 -8.802 1.328 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.905 -10.356 0.521 1.00 0.00 H new ATOM 138 N HIS A 13 -1.695 -6.191 -1.066 1.00 0.00 N ATOM 139 CA HIS A 13 -1.570 -4.740 -1.153 1.00 0.00 C ATOM 140 C HIS A 13 -0.322 -4.257 -0.421 1.00 0.00 C ATOM 141 O HIS A 13 -0.288 -4.219 0.809 1.00 0.00 O ATOM 142 CB HIS A 13 -2.811 -4.065 -0.569 1.00 0.00 C ATOM 143 CG HIS A 13 -4.073 -4.391 -1.307 1.00 0.00 C ATOM 144 ND1 HIS A 13 -5.139 -5.143 -0.948 1.00 0.00 N flip ATOM 145 CD2 HIS A 13 -4.345 -3.924 -2.575 1.00 0.00 C flip ATOM 146 CE1 HIS A 13 -6.028 -5.117 -1.995 1.00 0.00 C flip ATOM 147 NE2 HIS A 13 -5.525 -4.374 -2.964 1.00 0.00 N flip ATOM 0 H HIS A 13 -1.337 -6.594 -0.200 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.479 -4.470 -2.205 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.921 -4.365 0.473 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.664 -2.985 -0.576 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.695 -3.289 -3.159 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.982 -5.622 -2.021 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.971 -4.180 -3.860 1.00 0.00 H new ATOM 155 N GLU A 14 0.702 -3.891 -1.185 1.00 0.00 N ATOM 156 CA GLU A 14 1.953 -3.412 -0.608 1.00 0.00 C ATOM 157 C GLU A 14 2.124 -1.914 -0.845 1.00 0.00 C ATOM 158 O GLU A 14 1.753 -1.395 -1.899 1.00 0.00 O ATOM 159 CB GLU A 14 3.140 -4.173 -1.203 1.00 0.00 C ATOM 160 CG GLU A 14 4.330 -4.274 -0.265 1.00 0.00 C ATOM 161 CD GLU A 14 5.287 -5.384 -0.655 1.00 0.00 C ATOM 162 OE1 GLU A 14 5.414 -5.658 -1.867 1.00 0.00 O ATOM 163 OE2 GLU A 14 5.909 -5.977 0.251 1.00 0.00 O ATOM 0 H GLU A 14 0.690 -3.917 -2.205 1.00 0.00 H new ATOM 0 HA GLU A 14 1.919 -3.590 0.467 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.817 -5.178 -1.476 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.454 -3.679 -2.122 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.864 -3.324 -0.258 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.974 -4.446 0.751 1.00 0.00 H new ATOM 170 N CYS A 15 2.687 -1.225 0.141 1.00 0.00 N ATOM 171 CA CYS A 15 2.907 0.212 0.042 1.00 0.00 C ATOM 172 C CYS A 15 4.252 0.513 -0.613 1.00 0.00 C ATOM 173 O CYS A 15 5.296 0.468 0.040 1.00 0.00 O ATOM 174 CB CYS A 15 2.848 0.855 1.429 1.00 0.00 C ATOM 175 SG CYS A 15 2.484 2.640 1.406 1.00 0.00 S ATOM 0 H CYS A 15 3.000 -1.639 1.019 1.00 0.00 H new ATOM 0 HA CYS A 15 2.117 0.633 -0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.086 0.347 2.021 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.802 0.696 1.932 1.00 0.00 H new ATOM 180 N ARG A 16 4.220 0.820 -1.905 1.00 0.00 N ATOM 181 CA ARG A 16 5.436 1.127 -2.649 1.00 0.00 C ATOM 182 C ARG A 16 6.105 2.384 -2.100 1.00 0.00 C ATOM 183 O ARG A 16 7.254 2.680 -2.429 1.00 0.00 O ATOM 184 CB ARG A 16 5.118 1.312 -4.134 1.00 0.00 C ATOM 185 CG ARG A 16 4.824 2.752 -4.519 1.00 0.00 C ATOM 186 CD ARG A 16 3.507 3.230 -3.926 1.00 0.00 C ATOM 187 NE ARG A 16 2.374 2.928 -4.796 1.00 0.00 N ATOM 188 CZ ARG A 16 1.991 3.707 -5.801 1.00 0.00 C ATOM 189 NH1 ARG A 16 2.647 4.829 -6.061 1.00 0.00 N ATOM 190 NH2 ARG A 16 0.949 3.365 -6.548 1.00 0.00 N ATOM 0 H ARG A 16 3.365 0.863 -2.459 1.00 0.00 H new ATOM 0 HA ARG A 16 6.124 0.290 -2.534 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.960 0.952 -4.725 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.259 0.693 -4.393 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.634 3.395 -4.174 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.788 2.839 -5.605 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.354 2.759 -2.955 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.556 4.305 -3.754 1.00 0.00 H new ATOM 0 HE ARG A 16 1.848 2.072 -4.622 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.448 5.096 -5.489 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.351 5.426 -6.834 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.441 2.503 -6.351 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.656 3.964 -7.320 1.00 0.00 H new ATOM 204 N GLU A 17 5.378 3.119 -1.265 1.00 0.00 N ATOM 205 CA GLU A 17 5.902 4.344 -0.673 1.00 0.00 C ATOM 206 C GLU A 17 6.961 4.031 0.380 1.00 0.00 C ATOM 207 O GLU A 17 8.089 4.521 0.308 1.00 0.00 O ATOM 208 CB GLU A 17 4.769 5.159 -0.045 1.00 0.00 C ATOM 209 CG GLU A 17 3.748 5.659 -1.053 1.00 0.00 C ATOM 210 CD GLU A 17 4.224 6.886 -1.805 1.00 0.00 C ATOM 211 OE1 GLU A 17 4.504 7.913 -1.151 1.00 0.00 O ATOM 212 OE2 GLU A 17 4.317 6.820 -3.049 1.00 0.00 O ATOM 0 H GLU A 17 4.425 2.888 -0.983 1.00 0.00 H new ATOM 0 HA GLU A 17 6.366 4.930 -1.467 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.262 4.546 0.700 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.196 6.013 0.482 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.527 4.864 -1.765 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.817 5.892 -0.536 1.00 0.00 H new ATOM 219 N CYS A 18 6.590 3.211 1.358 1.00 0.00 N ATOM 220 CA CYS A 18 7.506 2.831 2.427 1.00 0.00 C ATOM 221 C CYS A 18 7.852 1.347 2.345 1.00 0.00 C ATOM 222 O CYS A 18 9.004 0.956 2.532 1.00 0.00 O ATOM 223 CB CYS A 18 6.891 3.148 3.791 1.00 0.00 C ATOM 224 SG CYS A 18 5.242 2.418 4.051 1.00 0.00 S ATOM 0 H CYS A 18 5.661 2.797 1.432 1.00 0.00 H new ATOM 0 HA CYS A 18 8.423 3.407 2.307 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.562 2.791 4.572 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.819 4.230 3.903 1.00 0.00 H new ATOM 229 N GLY A 19 6.845 0.525 2.065 1.00 0.00 N ATOM 230 CA GLY A 19 7.063 -0.906 1.963 1.00 0.00 C ATOM 231 C GLY A 19 6.055 -1.704 2.766 1.00 0.00 C ATOM 232 O GLY A 19 6.036 -2.934 2.707 1.00 0.00 O ATOM 0 H GLY A 19 5.883 0.824 1.907 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.008 -1.205 0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.069 -1.143 2.310 1.00 0.00 H new ATOM 236 N LYS A 20 5.214 -1.004 3.520 1.00 0.00 N ATOM 237 CA LYS A 20 4.197 -1.654 4.339 1.00 0.00 C ATOM 238 C LYS A 20 3.334 -2.587 3.496 1.00 0.00 C ATOM 239 O LYS A 20 3.564 -2.748 2.297 1.00 0.00 O ATOM 240 CB LYS A 20 3.317 -0.606 5.023 1.00 0.00 C ATOM 241 CG LYS A 20 3.832 -0.173 6.384 1.00 0.00 C ATOM 242 CD LYS A 20 2.825 0.703 7.109 1.00 0.00 C ATOM 243 CE LYS A 20 3.039 0.670 8.615 1.00 0.00 C ATOM 244 NZ LYS A 20 4.223 1.475 9.024 1.00 0.00 N ATOM 0 H LYS A 20 5.217 0.014 3.581 1.00 0.00 H new ATOM 0 HA LYS A 20 4.704 -2.246 5.101 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.241 0.269 4.378 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.310 -1.007 5.136 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.051 -1.054 6.988 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.769 0.371 6.263 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.909 1.729 6.751 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.815 0.366 6.877 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.150 1.051 9.117 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.171 -0.362 8.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.335 1.427 10.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.076 1.096 8.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.086 2.465 8.736 1.00 0.00 H new ATOM 258 N SER A 21 2.338 -3.199 4.130 1.00 0.00 N ATOM 259 CA SER A 21 1.442 -4.117 3.438 1.00 0.00 C ATOM 260 C SER A 21 0.126 -4.267 4.196 1.00 0.00 C ATOM 261 O SER A 21 0.098 -4.232 5.427 1.00 0.00 O ATOM 262 CB SER A 21 2.106 -5.485 3.273 1.00 0.00 C ATOM 263 OG SER A 21 3.451 -5.351 2.846 1.00 0.00 O ATOM 0 H SER A 21 2.132 -3.075 5.121 1.00 0.00 H new ATOM 0 HA SER A 21 1.229 -3.703 2.452 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.074 -6.025 4.219 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.548 -6.078 2.548 1.00 0.00 H new ATOM 0 HG SER A 21 3.854 -6.239 2.749 1.00 0.00 H new ATOM 269 N PHE A 22 -0.962 -4.433 3.453 1.00 0.00 N ATOM 270 CA PHE A 22 -2.282 -4.587 4.054 1.00 0.00 C ATOM 271 C PHE A 22 -3.076 -5.683 3.349 1.00 0.00 C ATOM 272 O PHE A 22 -3.036 -5.805 2.125 1.00 0.00 O ATOM 273 CB PHE A 22 -3.051 -3.265 3.992 1.00 0.00 C ATOM 274 CG PHE A 22 -2.266 -2.091 4.502 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.208 -1.578 3.769 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.587 -1.499 5.713 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.483 -0.497 4.237 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.867 -0.418 6.185 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.814 0.084 5.445 1.00 0.00 C ATOM 0 H PHE A 22 -0.956 -4.464 2.433 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.148 -4.873 5.097 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.347 -3.074 2.960 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.968 -3.359 4.574 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.947 -2.027 2.822 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.410 -1.887 6.295 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.341 -0.108 3.658 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.127 0.034 7.131 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.251 0.930 5.811 1.00 0.00 H new ATOM 289 N SER A 23 -3.796 -6.480 4.132 1.00 0.00 N ATOM 290 CA SER A 23 -4.596 -7.570 3.586 1.00 0.00 C ATOM 291 C SER A 23 -5.793 -7.028 2.809 1.00 0.00 C ATOM 292 O SER A 23 -6.310 -7.687 1.906 1.00 0.00 O ATOM 293 CB SER A 23 -5.078 -8.491 4.708 1.00 0.00 C ATOM 294 OG SER A 23 -5.525 -9.733 4.193 1.00 0.00 O ATOM 0 H SER A 23 -3.842 -6.391 5.147 1.00 0.00 H new ATOM 0 HA SER A 23 -3.968 -8.141 2.902 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.268 -8.659 5.418 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.887 -8.009 5.256 1.00 0.00 H new ATOM 0 HG SER A 23 -5.826 -10.304 4.931 1.00 0.00 H new ATOM 300 N PHE A 24 -6.227 -5.824 3.166 1.00 0.00 N ATOM 301 CA PHE A 24 -7.363 -5.194 2.504 1.00 0.00 C ATOM 302 C PHE A 24 -6.953 -3.871 1.863 1.00 0.00 C ATOM 303 O PHE A 24 -6.299 -3.041 2.492 1.00 0.00 O ATOM 304 CB PHE A 24 -8.497 -4.959 3.504 1.00 0.00 C ATOM 305 CG PHE A 24 -9.271 -6.203 3.834 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.705 -7.202 4.609 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.566 -6.373 3.371 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.415 -8.348 4.914 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.281 -7.516 3.673 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.705 -8.505 4.446 1.00 0.00 C ATOM 0 H PHE A 24 -5.809 -5.265 3.910 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.713 -5.865 1.720 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -8.081 -4.545 4.422 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.180 -4.212 3.098 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.697 -7.084 4.979 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -11.022 -5.603 2.767 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.961 -9.120 5.518 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.289 -7.636 3.305 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.262 -9.399 4.684 1.00 0.00 H new ATOM 320 N ASN A 25 -7.342 -3.683 0.606 1.00 0.00 N ATOM 321 CA ASN A 25 -7.015 -2.462 -0.121 1.00 0.00 C ATOM 322 C ASN A 25 -7.390 -1.227 0.692 1.00 0.00 C ATOM 323 O ASN A 25 -6.535 -0.406 1.023 1.00 0.00 O ATOM 324 CB ASN A 25 -7.738 -2.438 -1.469 1.00 0.00 C ATOM 325 CG ASN A 25 -7.485 -1.156 -2.238 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.245 -0.193 -2.129 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.413 -1.137 -3.021 1.00 0.00 N ATOM 0 H ASN A 25 -7.884 -4.361 0.070 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.939 -2.448 -0.293 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.412 -3.288 -2.068 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.809 -2.555 -1.306 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.192 -0.301 -3.563 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.811 -1.958 -3.081 1.00 0.00 H new ATOM 334 N SER A 26 -8.674 -1.103 1.012 1.00 0.00 N ATOM 335 CA SER A 26 -9.164 0.033 1.783 1.00 0.00 C ATOM 336 C SER A 26 -8.123 0.486 2.803 1.00 0.00 C ATOM 337 O SER A 26 -7.926 1.682 3.013 1.00 0.00 O ATOM 338 CB SER A 26 -10.468 -0.332 2.497 1.00 0.00 C ATOM 339 OG SER A 26 -10.299 -1.478 3.313 1.00 0.00 O ATOM 0 H SER A 26 -9.394 -1.776 0.749 1.00 0.00 H new ATOM 0 HA SER A 26 -9.354 0.855 1.092 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.799 0.508 3.108 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.250 -0.518 1.761 1.00 0.00 H new ATOM 0 HG SER A 26 -11.145 -1.689 3.759 1.00 0.00 H new ATOM 345 N GLN A 27 -7.461 -0.479 3.432 1.00 0.00 N ATOM 346 CA GLN A 27 -6.440 -0.180 4.429 1.00 0.00 C ATOM 347 C GLN A 27 -5.258 0.547 3.797 1.00 0.00 C ATOM 348 O GLN A 27 -4.971 1.697 4.133 1.00 0.00 O ATOM 349 CB GLN A 27 -5.962 -1.467 5.103 1.00 0.00 C ATOM 350 CG GLN A 27 -7.083 -2.272 5.741 1.00 0.00 C ATOM 351 CD GLN A 27 -6.569 -3.435 6.566 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.701 -4.595 6.175 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.979 -3.131 7.716 1.00 0.00 N ATOM 0 H GLN A 27 -7.613 -1.474 3.269 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.883 0.472 5.182 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.455 -2.088 4.364 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.226 -1.216 5.867 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.680 -1.617 6.376 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.744 -2.649 4.961 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.891 -2.156 8.002 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.614 -3.873 8.314 1.00 0.00 H new ATOM 362 N LEU A 28 -4.574 -0.131 2.882 1.00 0.00 N ATOM 363 CA LEU A 28 -3.421 0.450 2.202 1.00 0.00 C ATOM 364 C LEU A 28 -3.737 1.854 1.698 1.00 0.00 C ATOM 365 O LEU A 28 -2.853 2.706 1.609 1.00 0.00 O ATOM 366 CB LEU A 28 -2.991 -0.439 1.035 1.00 0.00 C ATOM 367 CG LEU A 28 -1.925 0.142 0.106 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.681 0.523 0.894 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.578 -0.851 -0.995 1.00 0.00 C ATOM 0 H LEU A 28 -4.798 -1.084 2.594 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.603 0.517 2.919 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.618 -1.380 1.439 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.873 -0.675 0.440 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.327 1.043 -0.358 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.067 0.935 0.216 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.940 1.269 1.645 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.277 -0.362 1.386 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.818 -0.421 -1.647 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.196 -1.770 -0.549 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.471 -1.075 -1.578 1.00 0.00 H new ATOM 381 N ILE A 29 -5.004 2.089 1.370 1.00 0.00 N ATOM 382 CA ILE A 29 -5.437 3.390 0.878 1.00 0.00 C ATOM 383 C ILE A 29 -5.451 4.425 1.998 1.00 0.00 C ATOM 384 O ILE A 29 -5.052 5.573 1.803 1.00 0.00 O ATOM 385 CB ILE A 29 -6.839 3.315 0.245 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.934 2.112 -0.696 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.154 4.604 -0.500 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.507 2.420 -2.114 1.00 0.00 C ATOM 0 H ILE A 29 -5.748 1.394 1.437 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.719 3.693 0.116 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.574 3.189 1.040 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.314 1.305 -0.305 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.961 1.748 -0.705 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.148 4.535 -0.942 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.123 5.443 0.195 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.417 4.758 -1.288 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.600 1.522 -2.725 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.143 3.205 -2.523 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.470 2.755 -2.117 1.00 0.00 H new ATOM 400 N VAL A 30 -5.913 4.010 3.173 1.00 0.00 N ATOM 401 CA VAL A 30 -5.978 4.899 4.327 1.00 0.00 C ATOM 402 C VAL A 30 -4.583 5.207 4.862 1.00 0.00 C ATOM 403 O VAL A 30 -4.365 6.239 5.498 1.00 0.00 O ATOM 404 CB VAL A 30 -6.827 4.290 5.459 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.802 5.187 6.687 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.254 4.057 4.987 1.00 0.00 C ATOM 0 H VAL A 30 -6.248 3.063 3.351 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.447 5.823 3.989 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.398 3.327 5.734 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.407 4.741 7.476 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.775 5.298 7.036 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.206 6.166 6.430 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.840 3.626 5.799 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.696 5.006 4.684 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.250 3.371 4.140 1.00 0.00 H new ATOM 416 N HIS A 31 -3.642 4.306 4.599 1.00 0.00 N ATOM 417 CA HIS A 31 -2.267 4.482 5.053 1.00 0.00 C ATOM 418 C HIS A 31 -1.498 5.403 4.111 1.00 0.00 C ATOM 419 O HIS A 31 -0.857 6.358 4.549 1.00 0.00 O ATOM 420 CB HIS A 31 -1.563 3.128 5.149 1.00 0.00 C ATOM 421 CG HIS A 31 -0.069 3.230 5.156 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.648 3.722 6.227 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.845 2.898 4.214 1.00 0.00 C ATOM 424 CE1 HIS A 31 1.937 3.689 5.943 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.084 3.193 4.727 1.00 0.00 N ATOM 0 H HIS A 31 -3.806 3.447 4.074 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.292 4.941 6.041 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.889 2.622 6.058 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.873 2.506 4.309 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.245 4.059 7.102 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.638 2.479 3.240 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.736 4.012 6.594 1.00 0.00 H new ATOM 433 N GLN A 32 -1.566 5.108 2.816 1.00 0.00 N ATOM 434 CA GLN A 32 -0.874 5.910 1.814 1.00 0.00 C ATOM 435 C GLN A 32 -1.201 7.390 1.980 1.00 0.00 C ATOM 436 O GLN A 32 -0.436 8.256 1.554 1.00 0.00 O ATOM 437 CB GLN A 32 -1.255 5.446 0.407 1.00 0.00 C ATOM 438 CG GLN A 32 -0.546 4.173 -0.027 1.00 0.00 C ATOM 439 CD GLN A 32 -0.442 4.047 -1.534 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.423 5.048 -2.252 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.375 2.815 -2.022 1.00 0.00 N ATOM 0 H GLN A 32 -2.092 4.321 2.437 1.00 0.00 H new ATOM 0 HA GLN A 32 0.198 5.776 1.955 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.332 5.284 0.366 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.025 6.240 -0.303 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.454 4.154 0.405 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.081 3.310 0.370 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.394 2.014 -1.390 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.304 2.668 -3.029 1.00 0.00 H new ATOM 450 N ARG A 33 -2.341 7.673 2.600 1.00 0.00 N ATOM 451 CA ARG A 33 -2.770 9.049 2.821 1.00 0.00 C ATOM 452 C ARG A 33 -1.797 9.781 3.740 1.00 0.00 C ATOM 453 O ARG A 33 -1.918 10.988 3.954 1.00 0.00 O ATOM 454 CB ARG A 33 -4.176 9.077 3.423 1.00 0.00 C ATOM 455 CG ARG A 33 -5.115 8.042 2.826 1.00 0.00 C ATOM 456 CD ARG A 33 -6.565 8.495 2.901 1.00 0.00 C ATOM 457 NE ARG A 33 -6.798 9.715 2.133 1.00 0.00 N ATOM 458 CZ ARG A 33 -7.997 10.099 1.710 1.00 0.00 C ATOM 459 NH1 ARG A 33 -9.066 9.363 1.980 1.00 0.00 N ATOM 460 NH2 ARG A 33 -8.128 11.222 1.016 1.00 0.00 N ATOM 0 H ARG A 33 -2.985 6.968 2.959 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.785 9.558 1.857 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.105 8.913 4.498 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.604 10.069 3.279 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.843 7.860 1.786 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.000 7.097 3.356 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.212 7.702 2.527 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.838 8.665 3.942 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.996 10.304 1.909 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.969 8.499 2.514 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.986 9.660 1.654 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.308 11.791 0.807 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.049 11.516 0.691 1.00 0.00 H new ATOM 474 N ILE A 34 -0.834 9.043 4.282 1.00 0.00 N ATOM 475 CA ILE A 34 0.159 9.622 5.178 1.00 0.00 C ATOM 476 C ILE A 34 1.354 10.160 4.399 1.00 0.00 C ATOM 477 O ILE A 34 2.002 11.120 4.819 1.00 0.00 O ATOM 478 CB ILE A 34 0.655 8.592 6.210 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.670 7.643 5.568 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.517 7.812 6.785 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.259 6.642 6.538 1.00 0.00 C ATOM 0 H ILE A 34 -0.721 8.043 4.116 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.330 10.443 5.703 1.00 0.00 H new ATOM 0 HB ILE A 34 1.147 9.123 7.025 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.187 7.105 4.752 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.477 8.230 5.129 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.150 7.088 7.513 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.207 8.500 7.274 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.035 7.288 5.981 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.970 6.003 6.014 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.771 7.172 7.341 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.461 6.030 6.958 1.00 0.00 H new ATOM 493 N HIS A 35 1.641 9.537 3.260 1.00 0.00 N ATOM 494 CA HIS A 35 2.758 9.955 2.420 1.00 0.00 C ATOM 495 C HIS A 35 2.415 11.231 1.656 1.00 0.00 C ATOM 496 O HIS A 35 3.199 12.180 1.627 1.00 0.00 O ATOM 497 CB HIS A 35 3.129 8.844 1.438 1.00 0.00 C ATOM 498 CG HIS A 35 3.665 7.613 2.102 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.878 7.579 2.758 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.146 6.367 2.210 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.082 6.366 3.239 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.046 5.612 2.921 1.00 0.00 N ATOM 0 H HIS A 35 1.116 8.741 2.898 1.00 0.00 H new ATOM 0 HA HIS A 35 3.611 10.157 3.067 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.248 8.578 0.854 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.874 9.223 0.738 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.518 8.368 2.856 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.201 6.030 1.811 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.949 6.045 3.798 1.00 0.00 H new ATOM 510 N THR A 36 1.238 11.247 1.037 1.00 0.00 N ATOM 511 CA THR A 36 0.793 12.404 0.272 1.00 0.00 C ATOM 512 C THR A 36 0.102 13.424 1.170 1.00 0.00 C ATOM 513 O THR A 36 -0.839 14.097 0.751 1.00 0.00 O ATOM 514 CB THR A 36 -0.172 11.994 -0.857 1.00 0.00 C ATOM 515 OG1 THR A 36 -0.564 13.147 -1.610 1.00 0.00 O ATOM 516 CG2 THR A 36 -1.406 11.308 -0.291 1.00 0.00 C ATOM 0 H THR A 36 0.576 10.471 1.051 1.00 0.00 H new ATOM 0 HA THR A 36 1.683 12.854 -0.167 1.00 0.00 H new ATOM 0 HB THR A 36 0.346 11.293 -1.511 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.003 13.791 -1.017 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.073 11.028 -1.106 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.107 10.414 0.256 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.924 11.990 0.383 1.00 0.00 H new ATOM 524 N GLY A 37 0.576 13.534 2.407 1.00 0.00 N ATOM 525 CA GLY A 37 -0.008 14.475 3.344 1.00 0.00 C ATOM 526 C GLY A 37 0.966 15.560 3.759 1.00 0.00 C ATOM 527 O GLY A 37 0.585 16.721 3.907 1.00 0.00 O ATOM 0 H GLY A 37 1.354 12.988 2.777 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.888 14.934 2.893 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.348 13.938 4.230 1.00 0.00 H new ATOM 531 N GLU A 38 2.226 15.181 3.950 1.00 0.00 N ATOM 532 CA GLU A 38 3.256 16.131 4.353 1.00 0.00 C ATOM 533 C GLU A 38 3.907 16.777 3.133 1.00 0.00 C ATOM 534 O GLU A 38 4.515 16.097 2.308 1.00 0.00 O ATOM 535 CB GLU A 38 4.319 15.434 5.203 1.00 0.00 C ATOM 536 CG GLU A 38 5.301 16.393 5.857 1.00 0.00 C ATOM 537 CD GLU A 38 4.616 17.407 6.753 1.00 0.00 C ATOM 538 OE1 GLU A 38 4.056 16.999 7.792 1.00 0.00 O ATOM 539 OE2 GLU A 38 4.642 18.609 6.415 1.00 0.00 O ATOM 0 H GLU A 38 2.558 14.224 3.832 1.00 0.00 H new ATOM 0 HA GLU A 38 2.782 16.912 4.947 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.825 14.848 5.978 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.871 14.733 4.577 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.023 15.824 6.443 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.861 16.917 5.083 1.00 0.00 H new ATOM 546 N ASN A 39 3.775 18.096 3.028 1.00 0.00 N ATOM 547 CA ASN A 39 4.350 18.834 1.909 1.00 0.00 C ATOM 548 C ASN A 39 5.709 18.261 1.519 1.00 0.00 C ATOM 549 O ASN A 39 6.490 17.821 2.363 1.00 0.00 O ATOM 550 CB ASN A 39 4.493 20.315 2.268 1.00 0.00 C ATOM 551 CG ASN A 39 5.428 20.538 3.441 1.00 0.00 C ATOM 552 OD1 ASN A 39 5.861 19.587 4.093 1.00 0.00 O ATOM 553 ND2 ASN A 39 5.742 21.798 3.716 1.00 0.00 N ATOM 0 H ASN A 39 3.276 18.675 3.703 1.00 0.00 H new ATOM 0 HA ASN A 39 3.677 18.736 1.058 1.00 0.00 H new ATOM 0 HB2 ASN A 39 4.865 20.862 1.401 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.511 20.725 2.506 1.00 0.00 H new ATOM 0 HD21 ASN A 39 6.366 22.010 4.495 1.00 0.00 H new ATOM 0 HD22 ASN A 39 5.360 22.554 3.149 1.00 0.00 H new ATOM 560 N PRO A 40 5.999 18.265 0.210 1.00 0.00 N ATOM 561 CA PRO A 40 7.264 17.750 -0.323 1.00 0.00 C ATOM 562 C PRO A 40 8.450 18.635 0.043 1.00 0.00 C ATOM 563 O PRO A 40 8.292 19.831 0.289 1.00 0.00 O ATOM 564 CB PRO A 40 7.040 17.755 -1.837 1.00 0.00 C ATOM 565 CG PRO A 40 6.005 18.803 -2.063 1.00 0.00 C ATOM 566 CD PRO A 40 5.114 18.774 -0.852 1.00 0.00 C ATOM 0 HA PRO A 40 7.507 16.768 0.082 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.961 17.986 -2.373 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.701 16.781 -2.190 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.464 19.784 -2.186 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.436 18.600 -2.971 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.728 19.765 -0.613 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.252 18.124 -1.003 1.00 0.00 H new ATOM 574 N SER A 41 9.638 18.041 0.076 1.00 0.00 N ATOM 575 CA SER A 41 10.852 18.776 0.415 1.00 0.00 C ATOM 576 C SER A 41 11.186 19.800 -0.666 1.00 0.00 C ATOM 577 O SER A 41 11.365 19.452 -1.832 1.00 0.00 O ATOM 578 CB SER A 41 12.024 17.810 0.598 1.00 0.00 C ATOM 579 OG SER A 41 11.760 16.879 1.634 1.00 0.00 O ATOM 0 H SER A 41 9.787 17.053 -0.128 1.00 0.00 H new ATOM 0 HA SER A 41 10.678 19.305 1.352 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.210 17.278 -0.335 1.00 0.00 H new ATOM 0 HB3 SER A 41 12.929 18.371 0.831 1.00 0.00 H new ATOM 0 HG SER A 41 12.523 16.272 1.730 1.00 0.00 H new ATOM 585 N GLY A 42 11.269 21.066 -0.267 1.00 0.00 N ATOM 586 CA GLY A 42 11.582 22.122 -1.212 1.00 0.00 C ATOM 587 C GLY A 42 10.685 22.091 -2.434 1.00 0.00 C ATOM 588 O GLY A 42 11.113 21.748 -3.536 1.00 0.00 O ATOM 0 H GLY A 42 11.125 21.379 0.693 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.484 23.089 -0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.622 22.028 -1.526 1.00 0.00 H new ATOM 592 N PRO A 43 9.408 22.454 -2.244 1.00 0.00 N ATOM 593 CA PRO A 43 8.421 22.474 -3.328 1.00 0.00 C ATOM 594 C PRO A 43 8.690 23.585 -4.337 1.00 0.00 C ATOM 595 O PRO A 43 9.426 24.530 -4.052 1.00 0.00 O ATOM 596 CB PRO A 43 7.098 22.722 -2.600 1.00 0.00 C ATOM 597 CG PRO A 43 7.483 23.425 -1.344 1.00 0.00 C ATOM 598 CD PRO A 43 8.828 22.875 -0.957 1.00 0.00 C ATOM 0 HA PRO A 43 8.437 21.552 -3.910 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.422 23.329 -3.202 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.582 21.786 -2.387 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.532 24.503 -1.499 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.749 23.249 -0.558 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.444 23.628 -0.466 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.736 22.038 -0.265 1.00 0.00 H new ATOM 606 N SER A 44 8.089 23.466 -5.517 1.00 0.00 N ATOM 607 CA SER A 44 8.267 24.460 -6.569 1.00 0.00 C ATOM 608 C SER A 44 8.228 25.873 -5.995 1.00 0.00 C ATOM 609 O SER A 44 7.611 26.116 -4.958 1.00 0.00 O ATOM 610 CB SER A 44 7.184 24.301 -7.638 1.00 0.00 C ATOM 611 OG SER A 44 5.893 24.273 -7.055 1.00 0.00 O ATOM 0 H SER A 44 7.475 22.691 -5.768 1.00 0.00 H new ATOM 0 HA SER A 44 9.244 24.299 -7.025 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.247 25.124 -8.350 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.354 23.381 -8.198 1.00 0.00 H new ATOM 0 HG SER A 44 5.218 24.172 -7.759 1.00 0.00 H new ATOM 617 N SER A 45 8.891 26.801 -6.677 1.00 0.00 N ATOM 618 CA SER A 45 8.936 28.189 -6.234 1.00 0.00 C ATOM 619 C SER A 45 7.608 28.603 -5.608 1.00 0.00 C ATOM 620 O SER A 45 7.570 29.131 -4.497 1.00 0.00 O ATOM 621 CB SER A 45 9.268 29.111 -7.409 1.00 0.00 C ATOM 622 OG SER A 45 9.749 30.364 -6.954 1.00 0.00 O ATOM 0 H SER A 45 9.405 26.617 -7.539 1.00 0.00 H new ATOM 0 HA SER A 45 9.717 28.278 -5.479 1.00 0.00 H new ATOM 0 HB2 SER A 45 10.017 28.639 -8.045 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.378 29.260 -8.021 1.00 0.00 H new ATOM 0 HG SER A 45 9.956 30.934 -7.724 1.00 0.00 H new ATOM 628 N GLY A 46 6.519 28.359 -6.330 1.00 0.00 N ATOM 629 CA GLY A 46 5.203 28.712 -5.831 1.00 0.00 C ATOM 630 C GLY A 46 4.915 28.102 -4.473 1.00 0.00 C ATOM 631 O GLY A 46 4.734 26.888 -4.389 1.00 0.00 O ATOM 0 H GLY A 46 6.525 27.923 -7.252 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.123 29.797 -5.763 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.447 28.380 -6.543 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 201 3.507 3.660 3.280 1.00 0.00 ZN