USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 325 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 30 GLN : amide:sc= 0.167 K(o=1.2,f=-9.5!) USER MOD Set 1.2: A 33 LYS NZ :NH3+ -103:sc= 0.989 (180deg=-0.65) USER MOD Set 2.1: A 26 LYS NZ :NH3+ 167:sc= -0.0484 (180deg=-0.0549) USER MOD Set 2.2: A 27 HIS :FLIP no HD1:sc= -0.252 F(o=-0.97,f=-0.3) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 53:sc= 0.527 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.00431 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.425 X(o=-0.43,f=-0.023) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -159:sc= -0.0443 (180deg=-0.331) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.685 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 160:sc= -0.153 (180deg=-0.596) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0239 K(o=-0.024,f=-2.7!) USER MOD Single : A 32 GLN : amide:sc= -1.37 K(o=-1.4,f=-2!) USER MOD Single : A 34 THR OG1 : rot -25:sc= 0.425 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc=-0.00114 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= -0.153 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.676 -24.114 -13.537 1.00 0.00 N ATOM 2 CA GLY A 1 3.415 -23.351 -12.331 1.00 0.00 C ATOM 3 C GLY A 1 2.486 -24.074 -11.376 1.00 0.00 C ATOM 4 O GLY A 1 1.295 -23.772 -11.311 1.00 0.00 O ATOM 0 H1 GLY A 1 4.316 -23.577 -14.156 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.119 -25.021 -13.285 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.781 -24.292 -14.035 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.358 -23.141 -11.826 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.977 -22.390 -12.601 1.00 0.00 H new ATOM 8 N SER A 2 3.031 -25.034 -10.636 1.00 0.00 N ATOM 9 CA SER A 2 2.242 -25.806 -9.684 1.00 0.00 C ATOM 10 C SER A 2 2.732 -25.576 -8.258 1.00 0.00 C ATOM 11 O SER A 2 3.468 -26.393 -7.703 1.00 0.00 O ATOM 12 CB SER A 2 2.309 -27.296 -10.024 1.00 0.00 C ATOM 13 OG SER A 2 3.651 -27.752 -10.056 1.00 0.00 O ATOM 0 H SER A 2 4.016 -25.296 -10.678 1.00 0.00 H new ATOM 0 HA SER A 2 1.207 -25.471 -9.752 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.745 -27.866 -9.286 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.838 -27.473 -10.991 1.00 0.00 H new ATOM 0 HG SER A 2 4.099 -27.510 -9.218 1.00 0.00 H new ATOM 19 N SER A 3 2.319 -24.458 -7.670 1.00 0.00 N ATOM 20 CA SER A 3 2.719 -24.116 -6.310 1.00 0.00 C ATOM 21 C SER A 3 1.944 -22.904 -5.804 1.00 0.00 C ATOM 22 O SER A 3 1.435 -22.106 -6.590 1.00 0.00 O ATOM 23 CB SER A 3 4.222 -23.836 -6.252 1.00 0.00 C ATOM 24 OG SER A 3 4.560 -22.707 -7.039 1.00 0.00 O ATOM 0 H SER A 3 1.707 -23.773 -8.114 1.00 0.00 H new ATOM 0 HA SER A 3 2.491 -24.966 -5.667 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.524 -23.667 -5.218 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.772 -24.708 -6.606 1.00 0.00 H new ATOM 0 HG SER A 3 5.525 -22.547 -6.984 1.00 0.00 H new ATOM 30 N GLY A 4 1.859 -22.772 -4.483 1.00 0.00 N ATOM 31 CA GLY A 4 1.144 -21.655 -3.894 1.00 0.00 C ATOM 32 C GLY A 4 -0.341 -21.923 -3.759 1.00 0.00 C ATOM 33 O GLY A 4 -1.122 -21.599 -4.654 1.00 0.00 O ATOM 0 H GLY A 4 2.272 -23.419 -3.811 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.562 -21.438 -2.911 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.295 -20.767 -4.507 1.00 0.00 H new ATOM 37 N SER A 5 -0.734 -22.518 -2.637 1.00 0.00 N ATOM 38 CA SER A 5 -2.136 -22.835 -2.390 1.00 0.00 C ATOM 39 C SER A 5 -2.858 -21.648 -1.759 1.00 0.00 C ATOM 40 O SER A 5 -3.523 -21.787 -0.732 1.00 0.00 O ATOM 41 CB SER A 5 -2.252 -24.059 -1.481 1.00 0.00 C ATOM 42 OG SER A 5 -1.467 -23.902 -0.311 1.00 0.00 O ATOM 0 H SER A 5 -0.101 -22.790 -1.885 1.00 0.00 H new ATOM 0 HA SER A 5 -2.607 -23.057 -3.348 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.295 -24.213 -1.205 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.930 -24.949 -2.022 1.00 0.00 H new ATOM 0 HG SER A 5 -1.560 -24.697 0.254 1.00 0.00 H new ATOM 48 N SER A 6 -2.722 -20.481 -2.380 1.00 0.00 N ATOM 49 CA SER A 6 -3.358 -19.269 -1.878 1.00 0.00 C ATOM 50 C SER A 6 -4.222 -18.622 -2.956 1.00 0.00 C ATOM 51 O SER A 6 -5.324 -18.148 -2.682 1.00 0.00 O ATOM 52 CB SER A 6 -2.299 -18.276 -1.394 1.00 0.00 C ATOM 53 OG SER A 6 -2.843 -17.370 -0.450 1.00 0.00 O ATOM 0 H SER A 6 -2.177 -20.349 -3.232 1.00 0.00 H new ATOM 0 HA SER A 6 -3.999 -19.545 -1.040 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.466 -18.818 -0.945 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.899 -17.724 -2.244 1.00 0.00 H new ATOM 0 HG SER A 6 -2.146 -16.747 -0.155 1.00 0.00 H new ATOM 59 N GLY A 7 -3.714 -18.608 -4.185 1.00 0.00 N ATOM 60 CA GLY A 7 -4.452 -18.018 -5.286 1.00 0.00 C ATOM 61 C GLY A 7 -4.634 -16.521 -5.126 1.00 0.00 C ATOM 62 O GLY A 7 -5.441 -16.070 -4.312 1.00 0.00 O ATOM 0 H GLY A 7 -2.805 -18.995 -4.437 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.928 -18.219 -6.220 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.430 -18.494 -5.360 1.00 0.00 H new ATOM 66 N HIS A 8 -3.882 -15.748 -5.903 1.00 0.00 N ATOM 67 CA HIS A 8 -3.963 -14.293 -5.842 1.00 0.00 C ATOM 68 C HIS A 8 -5.416 -13.834 -5.755 1.00 0.00 C ATOM 69 O HIS A 8 -6.144 -13.849 -6.749 1.00 0.00 O ATOM 70 CB HIS A 8 -3.293 -13.673 -7.068 1.00 0.00 C ATOM 71 CG HIS A 8 -3.326 -12.175 -7.075 1.00 0.00 C ATOM 72 ND1 HIS A 8 -3.403 -11.430 -8.232 1.00 0.00 N ATOM 73 CD2 HIS A 8 -3.294 -11.284 -6.057 1.00 0.00 C ATOM 74 CE1 HIS A 8 -3.415 -10.145 -7.926 1.00 0.00 C ATOM 75 NE2 HIS A 8 -3.350 -10.029 -6.612 1.00 0.00 N ATOM 0 H HIS A 8 -3.210 -16.105 -6.582 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.441 -13.961 -4.945 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.256 -14.006 -7.112 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.785 -14.043 -7.967 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -3.235 -11.517 -5.004 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -3.469 -9.328 -8.631 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -3.343 -9.150 -6.094 1.00 0.00 H new ATOM 83 N THR A 9 -5.832 -13.426 -4.560 1.00 0.00 N ATOM 84 CA THR A 9 -7.197 -12.965 -4.343 1.00 0.00 C ATOM 85 C THR A 9 -7.264 -11.442 -4.313 1.00 0.00 C ATOM 86 O THR A 9 -6.613 -10.799 -3.490 1.00 0.00 O ATOM 87 CB THR A 9 -7.775 -13.519 -3.027 1.00 0.00 C ATOM 88 OG1 THR A 9 -9.053 -12.929 -2.766 1.00 0.00 O ATOM 89 CG2 THR A 9 -6.835 -13.241 -1.864 1.00 0.00 C ATOM 0 H THR A 9 -5.243 -13.406 -3.728 1.00 0.00 H new ATOM 0 HA THR A 9 -7.793 -13.336 -5.177 1.00 0.00 H new ATOM 0 HB THR A 9 -7.889 -14.598 -3.132 1.00 0.00 H new ATOM 0 HG1 THR A 9 -9.414 -13.288 -1.929 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.264 -13.641 -0.946 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.873 -13.717 -2.052 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.694 -12.165 -1.760 1.00 0.00 H new ATOM 97 N ARG A 10 -8.056 -10.872 -5.215 1.00 0.00 N ATOM 98 CA ARG A 10 -8.208 -9.424 -5.291 1.00 0.00 C ATOM 99 C ARG A 10 -9.355 -8.949 -4.403 1.00 0.00 C ATOM 100 O ARG A 10 -10.444 -8.642 -4.888 1.00 0.00 O ATOM 101 CB ARG A 10 -8.457 -8.991 -6.738 1.00 0.00 C ATOM 102 CG ARG A 10 -7.254 -9.185 -7.646 1.00 0.00 C ATOM 103 CD ARG A 10 -6.198 -8.117 -7.408 1.00 0.00 C ATOM 104 NE ARG A 10 -6.710 -6.774 -7.665 1.00 0.00 N ATOM 105 CZ ARG A 10 -6.737 -6.216 -8.870 1.00 0.00 C ATOM 106 NH1 ARG A 10 -6.284 -6.882 -9.923 1.00 0.00 N ATOM 107 NH2 ARG A 10 -7.219 -4.989 -9.024 1.00 0.00 N ATOM 0 H ARG A 10 -8.602 -11.390 -5.903 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.284 -8.968 -4.936 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.299 -9.556 -7.138 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.745 -7.940 -6.750 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.822 -10.171 -7.473 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.574 -9.156 -8.687 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.845 -8.179 -6.379 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.339 -8.307 -8.052 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.066 -6.235 -6.876 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.914 -7.825 -9.809 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.306 -6.451 -10.847 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.569 -4.474 -8.216 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.239 -4.561 -9.950 1.00 0.00 H new ATOM 121 N LYS A 11 -9.102 -8.893 -3.100 1.00 0.00 N ATOM 122 CA LYS A 11 -10.112 -8.456 -2.143 1.00 0.00 C ATOM 123 C LYS A 11 -9.594 -7.297 -1.297 1.00 0.00 C ATOM 124 O LYS A 11 -10.312 -6.765 -0.451 1.00 0.00 O ATOM 125 CB LYS A 11 -10.522 -9.619 -1.236 1.00 0.00 C ATOM 126 CG LYS A 11 -11.678 -9.288 -0.308 1.00 0.00 C ATOM 127 CD LYS A 11 -12.269 -10.542 0.315 1.00 0.00 C ATOM 128 CE LYS A 11 -13.270 -11.209 -0.616 1.00 0.00 C ATOM 129 NZ LYS A 11 -14.507 -10.395 -0.775 1.00 0.00 N ATOM 0 H LYS A 11 -8.206 -9.145 -2.682 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.983 -8.115 -2.702 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.797 -10.472 -1.856 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.663 -9.923 -0.638 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.334 -8.617 0.479 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.451 -8.757 -0.863 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.469 -11.243 0.553 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.759 -10.286 1.255 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.810 -11.365 -1.592 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.530 -12.193 -0.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -15.284 -11.004 -1.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.762 -9.969 0.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.340 -9.642 -1.473 1.00 0.00 H new ATOM 143 N ARG A 12 -8.345 -6.910 -1.533 1.00 0.00 N ATOM 144 CA ARG A 12 -7.732 -5.814 -0.793 1.00 0.00 C ATOM 145 C ARG A 12 -6.741 -5.053 -1.670 1.00 0.00 C ATOM 146 O ARG A 12 -6.397 -5.498 -2.765 1.00 0.00 O ATOM 147 CB ARG A 12 -7.022 -6.345 0.453 1.00 0.00 C ATOM 148 CG ARG A 12 -7.963 -6.643 1.610 1.00 0.00 C ATOM 149 CD ARG A 12 -7.369 -7.670 2.561 1.00 0.00 C ATOM 150 NE ARG A 12 -7.517 -9.033 2.057 1.00 0.00 N ATOM 151 CZ ARG A 12 -6.932 -10.089 2.611 1.00 0.00 C ATOM 152 NH1 ARG A 12 -6.166 -9.940 3.683 1.00 0.00 N ATOM 153 NH2 ARG A 12 -7.115 -11.297 2.095 1.00 0.00 N ATOM 0 H ARG A 12 -7.738 -7.339 -2.231 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.523 -5.129 -0.488 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.481 -7.255 0.193 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.281 -5.615 0.777 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.176 -5.723 2.154 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.913 -7.011 1.222 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.312 -7.453 2.714 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.856 -7.588 3.533 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.102 -9.182 1.235 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.025 -9.013 4.084 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.718 -10.753 4.107 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.705 -11.416 1.272 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.665 -12.107 2.521 1.00 0.00 H new ATOM 167 N TYR A 13 -6.287 -3.905 -1.181 1.00 0.00 N ATOM 168 CA TYR A 13 -5.339 -3.080 -1.921 1.00 0.00 C ATOM 169 C TYR A 13 -3.940 -3.189 -1.322 1.00 0.00 C ATOM 170 O TYR A 13 -3.778 -3.249 -0.103 1.00 0.00 O ATOM 171 CB TYR A 13 -5.793 -1.620 -1.922 1.00 0.00 C ATOM 172 CG TYR A 13 -7.245 -1.438 -2.303 1.00 0.00 C ATOM 173 CD1 TYR A 13 -7.621 -1.286 -3.633 1.00 0.00 C ATOM 174 CD2 TYR A 13 -8.241 -1.416 -1.335 1.00 0.00 C ATOM 175 CE1 TYR A 13 -8.946 -1.119 -3.986 1.00 0.00 C ATOM 176 CE2 TYR A 13 -9.569 -1.251 -1.679 1.00 0.00 C ATOM 177 CZ TYR A 13 -9.916 -1.103 -3.005 1.00 0.00 C ATOM 178 OH TYR A 13 -11.238 -0.937 -3.352 1.00 0.00 O ATOM 0 H TYR A 13 -6.560 -3.524 -0.275 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.305 -3.443 -2.948 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.630 -1.197 -0.931 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.170 -1.055 -2.616 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.864 -1.299 -4.403 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.973 -1.530 -0.295 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.221 -1.002 -5.024 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.331 -1.238 -0.914 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.792 -0.950 -2.544 1.00 0.00 H new ATOM 188 N GLU A 14 -2.932 -3.212 -2.189 1.00 0.00 N ATOM 189 CA GLU A 14 -1.547 -3.314 -1.746 1.00 0.00 C ATOM 190 C GLU A 14 -0.769 -2.050 -2.101 1.00 0.00 C ATOM 191 O GLU A 14 -1.098 -1.353 -3.061 1.00 0.00 O ATOM 192 CB GLU A 14 -0.874 -4.534 -2.377 1.00 0.00 C ATOM 193 CG GLU A 14 -1.015 -5.802 -1.551 1.00 0.00 C ATOM 194 CD GLU A 14 -2.337 -6.506 -1.783 1.00 0.00 C ATOM 195 OE1 GLU A 14 -2.717 -6.680 -2.960 1.00 0.00 O ATOM 196 OE2 GLU A 14 -2.992 -6.883 -0.789 1.00 0.00 O ATOM 0 H GLU A 14 -3.049 -3.161 -3.201 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.547 -3.429 -0.662 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.302 -4.704 -3.365 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.185 -4.320 -2.521 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.198 -6.482 -1.794 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.920 -5.555 -0.494 1.00 0.00 H new ATOM 203 N CYS A 15 0.266 -1.760 -1.319 1.00 0.00 N ATOM 204 CA CYS A 15 1.092 -0.581 -1.549 1.00 0.00 C ATOM 205 C CYS A 15 2.396 -0.957 -2.246 1.00 0.00 C ATOM 206 O CYS A 15 3.179 -1.755 -1.731 1.00 0.00 O ATOM 207 CB CYS A 15 1.393 0.122 -0.224 1.00 0.00 C ATOM 208 SG CYS A 15 2.174 1.758 -0.410 1.00 0.00 S ATOM 0 H CYS A 15 0.552 -2.326 -0.520 1.00 0.00 H new ATOM 0 HA CYS A 15 0.538 0.099 -2.196 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.463 0.236 0.334 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.046 -0.515 0.373 1.00 0.00 H new ATOM 213 N SER A 16 2.622 -0.377 -3.420 1.00 0.00 N ATOM 214 CA SER A 16 3.829 -0.654 -4.190 1.00 0.00 C ATOM 215 C SER A 16 4.977 0.246 -3.743 1.00 0.00 C ATOM 216 O SER A 16 5.795 0.679 -4.555 1.00 0.00 O ATOM 217 CB SER A 16 3.563 -0.457 -5.684 1.00 0.00 C ATOM 218 OG SER A 16 2.668 -1.439 -6.176 1.00 0.00 O ATOM 0 H SER A 16 1.985 0.288 -3.859 1.00 0.00 H new ATOM 0 HA SER A 16 4.113 -1.691 -4.013 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.148 0.536 -5.855 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.503 -0.509 -6.234 1.00 0.00 H new ATOM 0 HG SER A 16 2.513 -1.290 -7.132 1.00 0.00 H new ATOM 224 N LYS A 17 5.031 0.525 -2.445 1.00 0.00 N ATOM 225 CA LYS A 17 6.078 1.373 -1.887 1.00 0.00 C ATOM 226 C LYS A 17 6.676 0.744 -0.632 1.00 0.00 C ATOM 227 O LYS A 17 7.878 0.846 -0.387 1.00 0.00 O ATOM 228 CB LYS A 17 5.519 2.759 -1.559 1.00 0.00 C ATOM 229 CG LYS A 17 5.618 3.743 -2.712 1.00 0.00 C ATOM 230 CD LYS A 17 4.394 3.677 -3.608 1.00 0.00 C ATOM 231 CE LYS A 17 4.561 4.545 -4.846 1.00 0.00 C ATOM 232 NZ LYS A 17 5.795 4.200 -5.603 1.00 0.00 N ATOM 0 H LYS A 17 4.361 0.176 -1.759 1.00 0.00 H new ATOM 0 HA LYS A 17 6.866 1.473 -2.633 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.474 2.660 -1.266 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.054 3.164 -0.700 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.729 4.754 -2.320 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.511 3.529 -3.299 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.217 2.644 -3.908 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.516 4.002 -3.050 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.692 4.425 -5.493 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.597 5.594 -4.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.712 4.548 -6.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.618 4.643 -5.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.919 3.167 -5.613 1.00 0.00 H new ATOM 246 N CYS A 18 5.829 0.093 0.159 1.00 0.00 N ATOM 247 CA CYS A 18 6.274 -0.553 1.388 1.00 0.00 C ATOM 248 C CYS A 18 5.703 -1.964 1.497 1.00 0.00 C ATOM 249 O CYS A 18 5.885 -2.641 2.509 1.00 0.00 O ATOM 250 CB CYS A 18 5.854 0.274 2.604 1.00 0.00 C ATOM 251 SG CYS A 18 4.051 0.452 2.797 1.00 0.00 S ATOM 0 H CYS A 18 4.831 -0.001 -0.029 1.00 0.00 H new ATOM 0 HA CYS A 18 7.362 -0.620 1.361 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.261 -0.189 3.503 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.300 1.266 2.527 1.00 0.00 H new ATOM 256 N GLN A 19 5.013 -2.401 0.448 1.00 0.00 N ATOM 257 CA GLN A 19 4.416 -3.731 0.427 1.00 0.00 C ATOM 258 C GLN A 19 3.366 -3.874 1.523 1.00 0.00 C ATOM 259 O GLN A 19 3.199 -4.948 2.100 1.00 0.00 O ATOM 260 CB GLN A 19 5.496 -4.801 0.596 1.00 0.00 C ATOM 261 CG GLN A 19 6.511 -4.825 -0.536 1.00 0.00 C ATOM 262 CD GLN A 19 6.006 -5.568 -1.757 1.00 0.00 C ATOM 263 OE1 GLN A 19 5.786 -6.779 -1.715 1.00 0.00 O ATOM 264 NE2 GLN A 19 5.819 -4.845 -2.855 1.00 0.00 N ATOM 0 H GLN A 19 4.854 -1.854 -0.398 1.00 0.00 H new ATOM 0 HA GLN A 19 3.928 -3.867 -0.538 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.018 -4.633 1.538 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.019 -5.779 0.666 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.762 -3.802 -0.816 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.430 -5.294 -0.185 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.014 -3.844 -2.846 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.480 -5.291 -3.708 1.00 0.00 H new ATOM 273 N ALA A 20 2.661 -2.783 1.806 1.00 0.00 N ATOM 274 CA ALA A 20 1.626 -2.788 2.833 1.00 0.00 C ATOM 275 C ALA A 20 0.274 -3.180 2.247 1.00 0.00 C ATOM 276 O ALA A 20 0.091 -3.187 1.029 1.00 0.00 O ATOM 277 CB ALA A 20 1.539 -1.423 3.500 1.00 0.00 C ATOM 0 H ALA A 20 2.788 -1.885 1.339 1.00 0.00 H new ATOM 0 HA ALA A 20 1.896 -3.531 3.584 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.762 -1.441 4.265 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.497 -1.182 3.961 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.295 -0.668 2.753 1.00 0.00 H new ATOM 283 N THR A 21 -0.673 -3.506 3.122 1.00 0.00 N ATOM 284 CA THR A 21 -2.008 -3.901 2.691 1.00 0.00 C ATOM 285 C THR A 21 -3.074 -3.009 3.316 1.00 0.00 C ATOM 286 O THR A 21 -2.875 -2.451 4.396 1.00 0.00 O ATOM 287 CB THR A 21 -2.304 -5.368 3.056 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.061 -5.585 4.450 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.445 -6.315 2.233 1.00 0.00 C ATOM 0 H THR A 21 -0.540 -3.504 4.133 1.00 0.00 H new ATOM 0 HA THR A 21 -2.036 -3.791 1.607 1.00 0.00 H new ATOM 0 HB THR A 21 -3.352 -5.569 2.835 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.253 -6.519 4.674 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.672 -7.345 2.509 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.655 -6.168 1.173 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.392 -6.112 2.426 1.00 0.00 H new ATOM 297 N PHE A 22 -4.205 -2.878 2.632 1.00 0.00 N ATOM 298 CA PHE A 22 -5.303 -2.052 3.120 1.00 0.00 C ATOM 299 C PHE A 22 -6.651 -2.684 2.783 1.00 0.00 C ATOM 300 O PHE A 22 -6.716 -3.699 2.092 1.00 0.00 O ATOM 301 CB PHE A 22 -5.220 -0.648 2.518 1.00 0.00 C ATOM 302 CG PHE A 22 -3.946 0.074 2.853 1.00 0.00 C ATOM 303 CD1 PHE A 22 -2.750 -0.291 2.256 1.00 0.00 C ATOM 304 CD2 PHE A 22 -3.945 1.117 3.765 1.00 0.00 C ATOM 305 CE1 PHE A 22 -1.576 0.371 2.562 1.00 0.00 C ATOM 306 CE2 PHE A 22 -2.774 1.783 4.074 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.588 1.409 3.473 1.00 0.00 C ATOM 0 H PHE A 22 -4.386 -3.333 1.737 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.216 -1.980 4.204 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.313 -0.720 1.434 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.066 -0.059 2.872 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.735 -1.102 1.543 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.869 1.413 4.239 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.650 0.077 2.089 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.786 2.596 4.785 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.672 1.927 3.715 1.00 0.00 H new ATOM 317 N ASN A 23 -7.723 -2.074 3.278 1.00 0.00 N ATOM 318 CA ASN A 23 -9.070 -2.577 3.030 1.00 0.00 C ATOM 319 C ASN A 23 -9.859 -1.610 2.153 1.00 0.00 C ATOM 320 O ASN A 23 -10.580 -2.026 1.245 1.00 0.00 O ATOM 321 CB ASN A 23 -9.805 -2.798 4.354 1.00 0.00 C ATOM 322 CG ASN A 23 -9.311 -4.028 5.091 1.00 0.00 C ATOM 323 OD1 ASN A 23 -8.549 -4.827 4.547 1.00 0.00 O ATOM 324 ND2 ASN A 23 -9.745 -4.184 6.337 1.00 0.00 N ATOM 0 H ASN A 23 -7.686 -1.232 3.852 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.985 -3.529 2.505 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.676 -1.921 4.989 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.873 -2.898 4.161 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.447 -4.992 6.883 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.376 -3.496 6.747 1.00 0.00 H new ATOM 331 N LEU A 24 -9.716 -0.318 2.429 1.00 0.00 N ATOM 332 CA LEU A 24 -10.415 0.709 1.664 1.00 0.00 C ATOM 333 C LEU A 24 -9.449 1.462 0.755 1.00 0.00 C ATOM 334 O LEU A 24 -8.266 1.599 1.067 1.00 0.00 O ATOM 335 CB LEU A 24 -11.113 1.689 2.609 1.00 0.00 C ATOM 336 CG LEU A 24 -12.259 1.116 3.443 1.00 0.00 C ATOM 337 CD1 LEU A 24 -12.382 1.861 4.764 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.567 1.181 2.669 1.00 0.00 C ATOM 0 H LEU A 24 -9.123 0.043 3.176 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.163 0.218 1.041 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.367 2.102 3.288 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.500 2.519 2.018 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.039 0.070 3.658 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.203 1.440 5.344 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.453 1.763 5.325 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.579 2.915 4.570 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.371 0.769 3.278 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.793 2.219 2.423 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.475 0.602 1.750 1.00 0.00 H new ATOM 350 N ARG A 25 -9.962 1.949 -0.371 1.00 0.00 N ATOM 351 CA ARG A 25 -9.146 2.689 -1.325 1.00 0.00 C ATOM 352 C ARG A 25 -8.601 3.969 -0.697 1.00 0.00 C ATOM 353 O ARG A 25 -7.389 4.168 -0.619 1.00 0.00 O ATOM 354 CB ARG A 25 -9.963 3.028 -2.573 1.00 0.00 C ATOM 355 CG ARG A 25 -9.892 1.963 -3.655 1.00 0.00 C ATOM 356 CD ARG A 25 -10.046 2.568 -5.042 1.00 0.00 C ATOM 357 NE ARG A 25 -8.807 3.180 -5.514 1.00 0.00 N ATOM 358 CZ ARG A 25 -8.756 4.076 -6.493 1.00 0.00 C ATOM 359 NH1 ARG A 25 -9.869 4.463 -7.100 1.00 0.00 N ATOM 360 NH2 ARG A 25 -7.590 4.588 -6.866 1.00 0.00 N ATOM 0 H ARG A 25 -10.939 1.844 -0.644 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.304 2.058 -1.611 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.004 3.174 -2.287 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.609 3.974 -2.983 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.939 1.439 -3.589 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.675 1.223 -3.491 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.357 1.793 -5.743 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.837 3.318 -5.024 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.933 2.904 -5.067 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.767 4.073 -6.815 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.827 5.151 -7.852 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.731 4.293 -6.401 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.552 5.276 -7.618 1.00 0.00 H new ATOM 374 N LYS A 26 -9.506 4.834 -0.252 1.00 0.00 N ATOM 375 CA LYS A 26 -9.118 6.095 0.370 1.00 0.00 C ATOM 376 C LYS A 26 -8.012 5.877 1.398 1.00 0.00 C ATOM 377 O LYS A 26 -7.090 6.685 1.513 1.00 0.00 O ATOM 378 CB LYS A 26 -10.328 6.751 1.039 1.00 0.00 C ATOM 379 CG LYS A 26 -10.931 5.918 2.157 1.00 0.00 C ATOM 380 CD LYS A 26 -12.240 6.510 2.649 1.00 0.00 C ATOM 381 CE LYS A 26 -13.037 5.502 3.463 1.00 0.00 C ATOM 382 NZ LYS A 26 -12.666 5.536 4.905 1.00 0.00 N ATOM 0 H LYS A 26 -10.513 4.685 -0.310 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.740 6.755 -0.411 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.030 7.720 1.439 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.092 6.939 0.285 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.101 4.901 1.803 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.225 5.854 2.985 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.036 7.391 3.258 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -12.833 6.842 1.797 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -14.102 5.710 3.357 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.867 4.500 3.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.370 5.005 5.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.729 5.104 5.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.640 6.522 5.234 1.00 0.00 H new ATOM 396 N HIS A 27 -8.109 4.780 2.142 1.00 0.00 N ATOM 397 CA HIS A 27 -7.115 4.455 3.159 1.00 0.00 C ATOM 398 C HIS A 27 -5.719 4.380 2.549 1.00 0.00 C ATOM 399 O HIS A 27 -4.761 4.932 3.092 1.00 0.00 O ATOM 400 CB HIS A 27 -7.461 3.129 3.835 1.00 0.00 C ATOM 401 CG HIS A 27 -8.346 3.281 5.035 1.00 0.00 C ATOM 402 ND1 HIS A 27 -9.579 3.824 5.162 1.00 0.00 N flip ATOM 403 CD2 HIS A 27 -7.987 2.847 6.294 1.00 0.00 C flip ATOM 404 CE1 HIS A 27 -9.940 3.709 6.482 1.00 0.00 C flip ATOM 405 NE2 HIS A 27 -8.963 3.116 7.143 1.00 0.00 N flip ATOM 0 H HIS A 27 -8.866 4.101 2.060 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.123 5.248 3.907 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.953 2.479 3.111 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.538 2.632 4.135 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.055 2.363 6.546 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.872 4.048 6.910 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.962 2.902 8.140 1.00 0.00 H new ATOM 413 N LEU A 28 -5.609 3.692 1.417 1.00 0.00 N ATOM 414 CA LEU A 28 -4.329 3.543 0.733 1.00 0.00 C ATOM 415 C LEU A 28 -3.890 4.862 0.106 1.00 0.00 C ATOM 416 O LEU A 28 -2.793 5.353 0.373 1.00 0.00 O ATOM 417 CB LEU A 28 -4.427 2.461 -0.344 1.00 0.00 C ATOM 418 CG LEU A 28 -3.284 2.419 -1.358 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.010 1.905 -0.706 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.662 1.553 -2.551 1.00 0.00 C ATOM 0 H LEU A 28 -6.391 3.229 0.954 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.583 3.247 1.471 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.485 1.490 0.149 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.362 2.600 -0.886 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.101 3.433 -1.713 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.208 1.882 -1.443 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.730 2.565 0.115 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.178 0.899 -0.322 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.837 1.534 -3.263 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.872 0.539 -2.212 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.548 1.965 -3.034 1.00 0.00 H new ATOM 432 N ILE A 29 -4.755 5.433 -0.726 1.00 0.00 N ATOM 433 CA ILE A 29 -4.457 6.697 -1.388 1.00 0.00 C ATOM 434 C ILE A 29 -3.884 7.711 -0.404 1.00 0.00 C ATOM 435 O ILE A 29 -2.956 8.450 -0.730 1.00 0.00 O ATOM 436 CB ILE A 29 -5.712 7.294 -2.050 1.00 0.00 C ATOM 437 CG1 ILE A 29 -6.258 6.339 -3.114 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.394 8.651 -2.662 1.00 0.00 C ATOM 439 CD1 ILE A 29 -7.745 6.481 -3.348 1.00 0.00 C ATOM 0 H ILE A 29 -5.667 5.040 -0.957 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.716 6.483 -2.158 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.477 7.432 -1.286 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.732 6.515 -4.053 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.042 5.313 -2.815 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.291 9.060 -3.126 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.047 9.329 -1.883 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.615 8.537 -3.416 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.062 5.774 -4.114 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.280 6.276 -2.421 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.966 7.496 -3.678 1.00 0.00 H new ATOM 451 N GLN A 30 -4.442 7.738 0.802 1.00 0.00 N ATOM 452 CA GLN A 30 -3.985 8.661 1.835 1.00 0.00 C ATOM 453 C GLN A 30 -2.602 8.267 2.343 1.00 0.00 C ATOM 454 O GLN A 30 -1.734 9.119 2.535 1.00 0.00 O ATOM 455 CB GLN A 30 -4.979 8.692 2.997 1.00 0.00 C ATOM 456 CG GLN A 30 -4.784 9.874 3.933 1.00 0.00 C ATOM 457 CD GLN A 30 -4.632 11.187 3.191 1.00 0.00 C ATOM 458 OE1 GLN A 30 -5.210 11.379 2.121 1.00 0.00 O ATOM 459 NE2 GLN A 30 -3.850 12.099 3.756 1.00 0.00 N ATOM 0 H GLN A 30 -5.211 7.132 1.088 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.921 9.656 1.395 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.992 8.720 2.597 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.887 7.768 3.568 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.635 9.940 4.610 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.900 9.704 4.548 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.390 11.897 4.644 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.709 13.002 3.302 1.00 0.00 H new ATOM 468 N HIS A 31 -2.404 6.971 2.560 1.00 0.00 N ATOM 469 CA HIS A 31 -1.126 6.464 3.047 1.00 0.00 C ATOM 470 C HIS A 31 -0.011 6.750 2.045 1.00 0.00 C ATOM 471 O HIS A 31 1.063 7.221 2.417 1.00 0.00 O ATOM 472 CB HIS A 31 -1.216 4.960 3.311 1.00 0.00 C ATOM 473 CG HIS A 31 0.107 4.260 3.247 1.00 0.00 C ATOM 474 ND1 HIS A 31 1.005 4.253 4.292 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.680 3.540 2.255 1.00 0.00 C ATOM 476 CE1 HIS A 31 2.075 3.560 3.946 1.00 0.00 C ATOM 477 NE2 HIS A 31 1.903 3.116 2.714 1.00 0.00 N ATOM 0 H HIS A 31 -3.112 6.253 2.406 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.893 6.976 3.981 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.656 4.798 4.295 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.891 4.511 2.582 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.865 4.711 5.192 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.255 3.337 1.283 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.943 3.386 4.565 1.00 0.00 H new ATOM 485 N GLN A 32 -0.275 6.462 0.775 1.00 0.00 N ATOM 486 CA GLN A 32 0.707 6.688 -0.279 1.00 0.00 C ATOM 487 C GLN A 32 1.304 8.088 -0.177 1.00 0.00 C ATOM 488 O GLN A 32 2.375 8.359 -0.720 1.00 0.00 O ATOM 489 CB GLN A 32 0.065 6.493 -1.654 1.00 0.00 C ATOM 490 CG GLN A 32 -0.426 5.076 -1.900 1.00 0.00 C ATOM 491 CD GLN A 32 -0.387 4.692 -3.366 1.00 0.00 C ATOM 492 OE1 GLN A 32 0.002 5.490 -4.219 1.00 0.00 O ATOM 493 NE2 GLN A 32 -0.792 3.464 -3.668 1.00 0.00 N ATOM 0 H GLN A 32 -1.160 6.072 0.451 1.00 0.00 H new ATOM 0 HA GLN A 32 1.510 5.961 -0.154 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.774 7.182 -1.755 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.789 6.757 -2.425 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.187 4.379 -1.329 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.447 4.980 -1.530 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.107 2.835 -2.930 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.788 3.150 -4.638 1.00 0.00 H new ATOM 502 N LYS A 33 0.603 8.974 0.523 1.00 0.00 N ATOM 503 CA LYS A 33 1.063 10.347 0.698 1.00 0.00 C ATOM 504 C LYS A 33 2.361 10.388 1.499 1.00 0.00 C ATOM 505 O LYS A 33 3.265 11.167 1.196 1.00 0.00 O ATOM 506 CB LYS A 33 -0.010 11.179 1.403 1.00 0.00 C ATOM 507 CG LYS A 33 -1.368 11.122 0.724 1.00 0.00 C ATOM 508 CD LYS A 33 -1.500 12.191 -0.348 1.00 0.00 C ATOM 509 CE LYS A 33 -2.957 12.550 -0.601 1.00 0.00 C ATOM 510 NZ LYS A 33 -3.594 13.157 0.600 1.00 0.00 N ATOM 0 H LYS A 33 -0.286 8.766 0.978 1.00 0.00 H new ATOM 0 HA LYS A 33 1.252 10.769 -0.289 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.112 10.830 2.430 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.320 12.217 1.450 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.512 10.138 0.278 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.154 11.252 1.468 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.952 13.083 -0.044 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.045 11.838 -1.273 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.020 13.247 -1.437 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.507 11.655 -0.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.198 12.451 1.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.857 13.474 1.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.173 13.971 0.312 1.00 0.00 H new ATOM 524 N THR A 34 2.447 9.544 2.522 1.00 0.00 N ATOM 525 CA THR A 34 3.634 9.484 3.366 1.00 0.00 C ATOM 526 C THR A 34 4.858 9.060 2.562 1.00 0.00 C ATOM 527 O THR A 34 5.984 9.104 3.059 1.00 0.00 O ATOM 528 CB THR A 34 3.440 8.505 4.539 1.00 0.00 C ATOM 529 OG1 THR A 34 4.595 8.520 5.385 1.00 0.00 O ATOM 530 CG2 THR A 34 3.195 7.092 4.031 1.00 0.00 C ATOM 0 H THR A 34 1.708 8.892 2.786 1.00 0.00 H new ATOM 0 HA THR A 34 3.792 10.487 3.762 1.00 0.00 H new ATOM 0 HB THR A 34 2.568 8.824 5.109 1.00 0.00 H new ATOM 0 HG1 THR A 34 5.375 8.812 4.868 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.061 6.419 4.878 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.298 7.078 3.411 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.050 6.765 3.439 1.00 0.00 H new ATOM 538 N HIS A 35 4.632 8.650 1.318 1.00 0.00 N ATOM 539 CA HIS A 35 5.718 8.219 0.446 1.00 0.00 C ATOM 540 C HIS A 35 6.128 9.340 -0.505 1.00 0.00 C ATOM 541 O HIS A 35 6.773 9.097 -1.525 1.00 0.00 O ATOM 542 CB HIS A 35 5.299 6.985 -0.353 1.00 0.00 C ATOM 543 CG HIS A 35 5.125 5.758 0.488 1.00 0.00 C ATOM 544 ND1 HIS A 35 5.932 5.463 1.566 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.227 4.748 0.406 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.540 4.325 2.110 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.507 3.871 1.424 1.00 0.00 N ATOM 0 H HIS A 35 3.706 8.607 0.891 1.00 0.00 H new ATOM 0 HA HIS A 35 6.574 7.965 1.071 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.363 7.197 -0.869 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.048 6.787 -1.120 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.711 6.035 1.893 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.437 4.651 -0.324 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.988 3.847 2.969 1.00 0.00 H new ATOM 555 N ALA A 36 5.748 10.567 -0.164 1.00 0.00 N ATOM 556 CA ALA A 36 6.077 11.725 -0.987 1.00 0.00 C ATOM 557 C ALA A 36 7.432 12.306 -0.599 1.00 0.00 C ATOM 558 O ALA A 36 7.664 12.645 0.561 1.00 0.00 O ATOM 559 CB ALA A 36 4.991 12.784 -0.865 1.00 0.00 C ATOM 0 H ALA A 36 5.212 10.785 0.676 1.00 0.00 H new ATOM 0 HA ALA A 36 6.135 11.398 -2.025 1.00 0.00 H new ATOM 0 HB1 ALA A 36 5.249 13.643 -1.484 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.039 12.369 -1.198 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.905 13.099 0.175 1.00 0.00 H new ATOM 565 N ALA A 37 8.324 12.419 -1.578 1.00 0.00 N ATOM 566 CA ALA A 37 9.656 12.960 -1.339 1.00 0.00 C ATOM 567 C ALA A 37 9.722 14.439 -1.707 1.00 0.00 C ATOM 568 O ALA A 37 10.666 14.886 -2.359 1.00 0.00 O ATOM 569 CB ALA A 37 10.695 12.172 -2.123 1.00 0.00 C ATOM 0 H ALA A 37 8.148 12.143 -2.544 1.00 0.00 H new ATOM 0 HA ALA A 37 9.873 12.867 -0.275 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.685 12.587 -1.935 1.00 0.00 H new ATOM 0 HB2 ALA A 37 10.674 11.129 -1.809 1.00 0.00 H new ATOM 0 HB3 ALA A 37 10.472 12.235 -3.188 1.00 0.00 H new ATOM 575 N LYS A 38 8.713 15.194 -1.287 1.00 0.00 N ATOM 576 CA LYS A 38 8.655 16.623 -1.572 1.00 0.00 C ATOM 577 C LYS A 38 8.484 17.427 -0.287 1.00 0.00 C ATOM 578 O LYS A 38 9.175 18.423 -0.071 1.00 0.00 O ATOM 579 CB LYS A 38 7.503 16.926 -2.533 1.00 0.00 C ATOM 580 CG LYS A 38 6.141 16.526 -1.995 1.00 0.00 C ATOM 581 CD LYS A 38 5.026 16.928 -2.946 1.00 0.00 C ATOM 582 CE LYS A 38 3.739 16.174 -2.647 1.00 0.00 C ATOM 583 NZ LYS A 38 2.679 16.465 -3.651 1.00 0.00 N ATOM 0 H LYS A 38 7.923 14.840 -0.747 1.00 0.00 H new ATOM 0 HA LYS A 38 9.596 16.914 -2.039 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.497 17.993 -2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.680 16.405 -3.474 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.114 15.448 -1.836 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.980 16.996 -1.025 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.848 18.000 -2.866 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.334 16.731 -3.973 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.941 15.103 -2.632 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.382 16.445 -1.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.819 15.932 -3.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.468 17.483 -3.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.009 16.183 -4.596 1.00 0.00 H new ATOM 597 N SER A 39 7.561 16.988 0.562 1.00 0.00 N ATOM 598 CA SER A 39 7.298 17.669 1.825 1.00 0.00 C ATOM 599 C SER A 39 7.891 16.891 2.995 1.00 0.00 C ATOM 600 O SER A 39 8.038 15.671 2.933 1.00 0.00 O ATOM 601 CB SER A 39 5.793 17.850 2.027 1.00 0.00 C ATOM 602 OG SER A 39 5.201 18.490 0.910 1.00 0.00 O ATOM 0 H SER A 39 6.983 16.164 0.399 1.00 0.00 H new ATOM 0 HA SER A 39 7.772 18.650 1.787 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.325 16.878 2.183 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.612 18.440 2.926 1.00 0.00 H new ATOM 0 HG SER A 39 4.239 18.592 1.064 1.00 0.00 H new ATOM 608 N GLY A 40 8.229 17.606 4.064 1.00 0.00 N ATOM 609 CA GLY A 40 8.801 16.967 5.234 1.00 0.00 C ATOM 610 C GLY A 40 7.794 16.798 6.354 1.00 0.00 C ATOM 611 O GLY A 40 6.873 17.600 6.516 1.00 0.00 O ATOM 0 H GLY A 40 8.117 18.617 4.140 1.00 0.00 H new ATOM 0 HA2 GLY A 40 9.195 15.990 4.954 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.642 17.560 5.593 1.00 0.00 H new ATOM 615 N PRO A 41 7.961 15.732 7.150 1.00 0.00 N ATOM 616 CA PRO A 41 7.067 15.434 8.273 1.00 0.00 C ATOM 617 C PRO A 41 7.219 16.434 9.415 1.00 0.00 C ATOM 618 O PRO A 41 8.273 16.514 10.047 1.00 0.00 O ATOM 619 CB PRO A 41 7.512 14.040 8.720 1.00 0.00 C ATOM 620 CG PRO A 41 8.933 13.938 8.286 1.00 0.00 C ATOM 621 CD PRO A 41 9.036 14.735 7.015 1.00 0.00 C ATOM 0 HA PRO A 41 6.017 15.489 7.985 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.418 13.922 9.800 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.901 13.263 8.260 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.603 14.333 9.049 1.00 0.00 H new ATOM 0 HG3 PRO A 41 9.216 12.899 8.119 1.00 0.00 H new ATOM 0 HD2 PRO A 41 10.013 15.208 6.915 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.894 14.108 6.135 1.00 0.00 H new ATOM 629 N SER A 42 6.160 17.194 9.675 1.00 0.00 N ATOM 630 CA SER A 42 6.177 18.190 10.739 1.00 0.00 C ATOM 631 C SER A 42 5.930 17.540 12.097 1.00 0.00 C ATOM 632 O SER A 42 5.572 16.365 12.179 1.00 0.00 O ATOM 633 CB SER A 42 5.120 19.265 10.477 1.00 0.00 C ATOM 634 OG SER A 42 3.814 18.720 10.531 1.00 0.00 O ATOM 0 H SER A 42 5.279 17.139 9.163 1.00 0.00 H new ATOM 0 HA SER A 42 7.163 18.654 10.752 1.00 0.00 H new ATOM 0 HB2 SER A 42 5.216 20.061 11.215 1.00 0.00 H new ATOM 0 HB3 SER A 42 5.289 19.715 9.499 1.00 0.00 H new ATOM 0 HG SER A 42 3.157 19.427 10.362 1.00 0.00 H new ATOM 640 N SER A 43 6.126 18.312 13.161 1.00 0.00 N ATOM 641 CA SER A 43 5.929 17.812 14.516 1.00 0.00 C ATOM 642 C SER A 43 5.567 18.948 15.468 1.00 0.00 C ATOM 643 O SER A 43 6.380 19.832 15.734 1.00 0.00 O ATOM 644 CB SER A 43 7.191 17.101 15.008 1.00 0.00 C ATOM 645 OG SER A 43 7.621 16.122 14.078 1.00 0.00 O ATOM 0 H SER A 43 6.421 19.287 13.110 1.00 0.00 H new ATOM 0 HA SER A 43 5.103 17.101 14.498 1.00 0.00 H new ATOM 0 HB2 SER A 43 7.985 17.831 15.166 1.00 0.00 H new ATOM 0 HB3 SER A 43 6.995 16.630 15.971 1.00 0.00 H new ATOM 0 HG SER A 43 8.430 15.683 14.415 1.00 0.00 H new ATOM 651 N GLY A 44 4.339 18.916 15.978 1.00 0.00 N ATOM 652 CA GLY A 44 3.890 19.948 16.894 1.00 0.00 C ATOM 653 C GLY A 44 3.190 21.089 16.184 1.00 0.00 C ATOM 654 O GLY A 44 2.133 20.869 15.594 1.00 0.00 O ATOM 0 H GLY A 44 3.648 18.194 15.773 1.00 0.00 H new ATOM 0 HA2 GLY A 44 3.212 19.510 17.626 1.00 0.00 H new ATOM 0 HA3 GLY A 44 4.746 20.338 17.445 1.00 0.00 H new TER 658 GLY A 44 HETATM 659 ZN ZN A 201 3.402 2.170 1.597 1.00 0.00 ZN