USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 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 Single : A 1 GLY N :NH3+ 146:sc= 0.0266 (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 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -64:sc= 1.12 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0662 X(o=-0.066,f=0) USER MOD Single : A 16 THR OG1 : rot -28:sc= 0.486 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -26:sc= 0.811 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -80:sc= 0.549 USER MOD Single : A 29 SER OG : rot 79:sc= 1.2 USER MOD Single : A 30 MET CE :methyl 180:sc= -0.255 (180deg=-0.255) USER MOD Single : A 32 GLN : amide:sc= -2.52 K(o=-2.5,f=-1.9!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 170:sc= -0.968 USER MOD Single : A 39 LYS NZ :NH3+ 161:sc= -0.094 (180deg=-0.509) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 95:sc= 0.738 USER MOD Single : A 45 SER OG : rot 180:sc= -0.119 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.196 -20.264 -16.932 1.00 0.00 N ATOM 2 CA GLY A 1 6.967 -19.730 -15.603 1.00 0.00 C ATOM 3 C GLY A 1 5.543 -19.249 -15.408 1.00 0.00 C ATOM 4 O GLY A 1 4.899 -18.795 -16.354 1.00 0.00 O ATOM 0 H1 GLY A 1 8.169 -20.048 -17.230 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.058 -21.295 -16.920 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.526 -19.833 -17.600 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.192 -20.498 -14.863 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.654 -18.903 -15.424 1.00 0.00 H new ATOM 8 N SER A 2 5.048 -19.351 -14.179 1.00 0.00 N ATOM 9 CA SER A 2 3.688 -18.928 -13.865 1.00 0.00 C ATOM 10 C SER A 2 3.596 -18.416 -12.431 1.00 0.00 C ATOM 11 O SER A 2 4.256 -18.936 -11.531 1.00 0.00 O ATOM 12 CB SER A 2 2.711 -20.088 -14.068 1.00 0.00 C ATOM 13 OG SER A 2 1.431 -19.773 -13.550 1.00 0.00 O ATOM 0 H SER A 2 5.568 -19.723 -13.384 1.00 0.00 H new ATOM 0 HA SER A 2 3.421 -18.115 -14.541 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.630 -20.318 -15.130 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.096 -20.982 -13.577 1.00 0.00 H new ATOM 0 HG SER A 2 0.825 -20.530 -13.693 1.00 0.00 H new ATOM 19 N SER A 3 2.772 -17.393 -12.226 1.00 0.00 N ATOM 20 CA SER A 3 2.596 -16.807 -10.902 1.00 0.00 C ATOM 21 C SER A 3 1.520 -17.552 -10.117 1.00 0.00 C ATOM 22 O SER A 3 0.666 -18.222 -10.696 1.00 0.00 O ATOM 23 CB SER A 3 2.223 -15.328 -11.022 1.00 0.00 C ATOM 24 OG SER A 3 3.365 -14.536 -11.303 1.00 0.00 O ATOM 0 H SER A 3 2.216 -16.953 -12.959 1.00 0.00 H new ATOM 0 HA SER A 3 3.540 -16.894 -10.364 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.483 -15.199 -11.812 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.761 -14.990 -10.095 1.00 0.00 H new ATOM 0 HG SER A 3 3.101 -13.595 -11.377 1.00 0.00 H new ATOM 30 N GLY A 4 1.569 -17.429 -8.794 1.00 0.00 N ATOM 31 CA GLY A 4 0.595 -18.096 -7.950 1.00 0.00 C ATOM 32 C GLY A 4 -0.239 -17.119 -7.145 1.00 0.00 C ATOM 33 O GLY A 4 0.119 -16.766 -6.022 1.00 0.00 O ATOM 0 H GLY A 4 2.266 -16.879 -8.292 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.062 -18.705 -8.570 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.111 -18.774 -7.271 1.00 0.00 H new ATOM 37 N SER A 5 -1.354 -16.680 -7.721 1.00 0.00 N ATOM 38 CA SER A 5 -2.239 -15.734 -7.052 1.00 0.00 C ATOM 39 C SER A 5 -3.646 -16.309 -6.916 1.00 0.00 C ATOM 40 O SER A 5 -4.360 -16.472 -7.905 1.00 0.00 O ATOM 41 CB SER A 5 -2.287 -14.414 -7.824 1.00 0.00 C ATOM 42 OG SER A 5 -3.109 -13.467 -7.165 1.00 0.00 O ATOM 0 H SER A 5 -1.666 -16.965 -8.650 1.00 0.00 H new ATOM 0 HA SER A 5 -1.843 -15.548 -6.053 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.279 -14.014 -7.929 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.666 -14.591 -8.830 1.00 0.00 H new ATOM 0 HG SER A 5 -3.122 -12.632 -7.678 1.00 0.00 H new ATOM 48 N SER A 6 -4.037 -16.614 -5.682 1.00 0.00 N ATOM 49 CA SER A 6 -5.356 -17.174 -5.416 1.00 0.00 C ATOM 50 C SER A 6 -6.221 -16.182 -4.643 1.00 0.00 C ATOM 51 O SER A 6 -5.729 -15.444 -3.791 1.00 0.00 O ATOM 52 CB SER A 6 -5.230 -18.479 -4.628 1.00 0.00 C ATOM 53 OG SER A 6 -4.393 -19.403 -5.302 1.00 0.00 O ATOM 0 H SER A 6 -3.459 -16.483 -4.852 1.00 0.00 H new ATOM 0 HA SER A 6 -5.836 -17.380 -6.373 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.825 -18.272 -3.638 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.218 -18.917 -4.483 1.00 0.00 H new ATOM 0 HG SER A 6 -4.327 -20.228 -4.777 1.00 0.00 H new ATOM 59 N GLY A 7 -7.515 -16.172 -4.949 1.00 0.00 N ATOM 60 CA GLY A 7 -8.429 -15.268 -4.275 1.00 0.00 C ATOM 61 C GLY A 7 -9.818 -15.855 -4.122 1.00 0.00 C ATOM 62 O GLY A 7 -10.592 -15.898 -5.078 1.00 0.00 O ATOM 0 H GLY A 7 -7.946 -16.773 -5.651 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.032 -15.022 -3.290 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.492 -14.335 -4.836 1.00 0.00 H new ATOM 66 N THR A 8 -10.135 -16.312 -2.914 1.00 0.00 N ATOM 67 CA THR A 8 -11.439 -16.903 -2.639 1.00 0.00 C ATOM 68 C THR A 8 -12.518 -15.831 -2.536 1.00 0.00 C ATOM 69 O THR A 8 -12.991 -15.515 -1.446 1.00 0.00 O ATOM 70 CB THR A 8 -11.420 -17.723 -1.335 1.00 0.00 C ATOM 71 OG1 THR A 8 -12.756 -17.910 -0.855 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.586 -17.027 -0.270 1.00 0.00 C ATOM 0 H THR A 8 -9.507 -16.284 -2.111 1.00 0.00 H new ATOM 0 HA THR A 8 -11.668 -17.566 -3.473 1.00 0.00 H new ATOM 0 HB THR A 8 -10.972 -18.693 -1.548 1.00 0.00 H new ATOM 0 HG1 THR A 8 -13.141 -17.042 -0.613 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.587 -17.625 0.641 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.563 -16.912 -0.627 1.00 0.00 H new ATOM 0 HG23 THR A 8 -11.010 -16.045 -0.060 1.00 0.00 H new ATOM 80 N GLY A 9 -12.904 -15.275 -3.681 1.00 0.00 N ATOM 81 CA GLY A 9 -13.925 -14.244 -3.697 1.00 0.00 C ATOM 82 C GLY A 9 -13.344 -12.850 -3.572 1.00 0.00 C ATOM 83 O GLY A 9 -13.597 -11.987 -4.412 1.00 0.00 O ATOM 0 H GLY A 9 -12.528 -15.520 -4.597 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.494 -14.315 -4.624 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.625 -14.417 -2.879 1.00 0.00 H new ATOM 87 N GLY A 10 -12.564 -12.628 -2.519 1.00 0.00 N ATOM 88 CA GLY A 10 -11.959 -11.326 -2.305 1.00 0.00 C ATOM 89 C GLY A 10 -11.057 -10.911 -3.451 1.00 0.00 C ATOM 90 O GLY A 10 -10.350 -11.738 -4.026 1.00 0.00 O ATOM 0 H GLY A 10 -12.340 -13.326 -1.810 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.744 -10.581 -2.176 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.382 -11.344 -1.381 1.00 0.00 H new ATOM 94 N LYS A 11 -11.081 -9.625 -3.784 1.00 0.00 N ATOM 95 CA LYS A 11 -10.260 -9.100 -4.869 1.00 0.00 C ATOM 96 C LYS A 11 -9.422 -7.917 -4.393 1.00 0.00 C ATOM 97 O LYS A 11 -9.860 -6.768 -4.452 1.00 0.00 O ATOM 98 CB LYS A 11 -11.143 -8.672 -6.043 1.00 0.00 C ATOM 99 CG LYS A 11 -11.804 -9.836 -6.762 1.00 0.00 C ATOM 100 CD LYS A 11 -12.861 -9.357 -7.743 1.00 0.00 C ATOM 101 CE LYS A 11 -12.234 -8.712 -8.969 1.00 0.00 C ATOM 102 NZ LYS A 11 -13.206 -7.857 -9.705 1.00 0.00 N ATOM 0 H LYS A 11 -11.660 -8.927 -3.318 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.587 -9.892 -5.198 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.916 -7.995 -5.678 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.539 -8.111 -6.756 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.048 -10.413 -7.294 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.260 -10.504 -6.032 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.481 -10.199 -8.051 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.518 -8.641 -7.250 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.378 -8.109 -8.665 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.857 -9.488 -9.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.740 -7.436 -10.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.011 -8.437 -10.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.547 -7.101 -9.078 1.00 0.00 H new ATOM 116 N HIS A 12 -8.212 -8.206 -3.923 1.00 0.00 N ATOM 117 CA HIS A 12 -7.311 -7.166 -3.439 1.00 0.00 C ATOM 118 C HIS A 12 -6.563 -6.514 -4.597 1.00 0.00 C ATOM 119 O HIS A 12 -6.247 -7.167 -5.592 1.00 0.00 O ATOM 120 CB HIS A 12 -6.315 -7.750 -2.437 1.00 0.00 C ATOM 121 CG HIS A 12 -5.167 -8.464 -3.082 1.00 0.00 C ATOM 122 ND1 HIS A 12 -5.207 -9.799 -3.423 1.00 0.00 N ATOM 123 CD2 HIS A 12 -3.942 -8.020 -3.448 1.00 0.00 C ATOM 124 CE1 HIS A 12 -4.055 -10.146 -3.971 1.00 0.00 C ATOM 125 NE2 HIS A 12 -3.270 -9.084 -3.998 1.00 0.00 N ATOM 0 H HIS A 12 -7.833 -9.151 -3.867 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.910 -6.403 -2.941 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.927 -6.946 -1.812 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.839 -8.442 -1.778 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.563 -7.016 -3.330 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.799 -11.130 -4.335 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.320 -9.058 -4.367 1.00 0.00 H new ATOM 133 N PHE A 13 -6.283 -5.222 -4.462 1.00 0.00 N ATOM 134 CA PHE A 13 -5.573 -4.481 -5.498 1.00 0.00 C ATOM 135 C PHE A 13 -4.101 -4.311 -5.134 1.00 0.00 C ATOM 136 O PHE A 13 -3.771 -3.817 -4.057 1.00 0.00 O ATOM 137 CB PHE A 13 -6.220 -3.109 -5.707 1.00 0.00 C ATOM 138 CG PHE A 13 -7.635 -3.183 -6.204 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.608 -3.842 -5.469 1.00 0.00 C ATOM 140 CD2 PHE A 13 -7.993 -2.593 -7.405 1.00 0.00 C ATOM 141 CE1 PHE A 13 -9.911 -3.912 -5.924 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.295 -2.660 -7.866 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.255 -3.319 -7.123 1.00 0.00 C ATOM 0 H PHE A 13 -6.537 -4.666 -3.645 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.636 -5.051 -6.425 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.202 -2.561 -4.765 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.623 -2.539 -6.419 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.345 -4.306 -4.530 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.246 -2.075 -7.988 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.660 -4.430 -5.343 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.561 -2.198 -8.805 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.273 -3.370 -7.479 1.00 0.00 H new ATOM 153 N GLU A 14 -3.222 -4.726 -6.041 1.00 0.00 N ATOM 154 CA GLU A 14 -1.786 -4.622 -5.814 1.00 0.00 C ATOM 155 C GLU A 14 -1.187 -3.481 -6.632 1.00 0.00 C ATOM 156 O GLU A 14 -1.576 -3.254 -7.779 1.00 0.00 O ATOM 157 CB GLU A 14 -1.093 -5.939 -6.173 1.00 0.00 C ATOM 158 CG GLU A 14 0.291 -6.084 -5.565 1.00 0.00 C ATOM 159 CD GLU A 14 0.263 -6.750 -4.202 1.00 0.00 C ATOM 160 OE1 GLU A 14 0.206 -7.996 -4.153 1.00 0.00 O ATOM 161 OE2 GLU A 14 0.298 -6.024 -3.187 1.00 0.00 O ATOM 0 H GLU A 14 -3.479 -5.137 -6.939 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.626 -4.412 -4.756 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.715 -6.770 -5.840 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.014 -6.014 -7.258 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.920 -6.667 -6.237 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.749 -5.099 -5.475 1.00 0.00 H new ATOM 168 N CYS A 15 -0.240 -2.766 -6.035 1.00 0.00 N ATOM 169 CA CYS A 15 0.412 -1.648 -6.705 1.00 0.00 C ATOM 170 C CYS A 15 1.427 -2.145 -7.731 1.00 0.00 C ATOM 171 O CYS A 15 2.420 -2.784 -7.380 1.00 0.00 O ATOM 172 CB CYS A 15 1.105 -0.746 -5.682 1.00 0.00 C ATOM 173 SG CYS A 15 1.656 0.855 -6.354 1.00 0.00 S ATOM 0 H CYS A 15 0.093 -2.941 -5.087 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.354 -1.073 -7.226 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.422 -0.564 -4.853 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.968 -1.273 -5.274 1.00 0.00 H new ATOM 178 N THR A 16 1.171 -1.848 -9.001 1.00 0.00 N ATOM 179 CA THR A 16 2.060 -2.265 -10.078 1.00 0.00 C ATOM 180 C THR A 16 3.400 -1.543 -9.995 1.00 0.00 C ATOM 181 O THR A 16 4.326 -1.848 -10.746 1.00 0.00 O ATOM 182 CB THR A 16 1.432 -2.001 -11.459 1.00 0.00 C ATOM 183 OG1 THR A 16 2.261 -2.553 -12.488 1.00 0.00 O ATOM 184 CG2 THR A 16 1.249 -0.509 -11.694 1.00 0.00 C ATOM 0 H THR A 16 0.355 -1.320 -9.309 1.00 0.00 H new ATOM 0 HA THR A 16 2.220 -3.337 -9.959 1.00 0.00 H new ATOM 0 HB THR A 16 0.453 -2.480 -11.486 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.192 -2.573 -12.183 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.804 -0.347 -12.676 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.594 -0.097 -10.926 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.218 -0.012 -11.649 1.00 0.00 H new ATOM 192 N GLU A 17 3.496 -0.587 -9.077 1.00 0.00 N ATOM 193 CA GLU A 17 4.724 0.178 -8.897 1.00 0.00 C ATOM 194 C GLU A 17 5.665 -0.525 -7.923 1.00 0.00 C ATOM 195 O GLU A 17 6.781 -0.902 -8.282 1.00 0.00 O ATOM 196 CB GLU A 17 4.405 1.586 -8.390 1.00 0.00 C ATOM 197 CG GLU A 17 3.481 2.369 -9.307 1.00 0.00 C ATOM 198 CD GLU A 17 2.017 2.177 -8.962 1.00 0.00 C ATOM 199 OE1 GLU A 17 1.439 1.152 -9.379 1.00 0.00 O ATOM 200 OE2 GLU A 17 1.450 3.052 -8.274 1.00 0.00 O ATOM 0 H GLU A 17 2.739 -0.324 -8.447 1.00 0.00 H new ATOM 0 HA GLU A 17 5.220 0.253 -9.865 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.947 1.513 -7.404 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.336 2.139 -8.269 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.729 3.429 -9.247 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.651 2.060 -10.338 1.00 0.00 H new ATOM 207 N CYS A 18 5.207 -0.697 -6.687 1.00 0.00 N ATOM 208 CA CYS A 18 6.006 -1.353 -5.659 1.00 0.00 C ATOM 209 C CYS A 18 5.533 -2.786 -5.435 1.00 0.00 C ATOM 210 O CYS A 18 6.339 -3.713 -5.365 1.00 0.00 O ATOM 211 CB CYS A 18 5.931 -0.569 -4.348 1.00 0.00 C ATOM 212 SG CYS A 18 4.240 -0.350 -3.708 1.00 0.00 S ATOM 0 H CYS A 18 4.286 -0.391 -6.373 1.00 0.00 H new ATOM 0 HA CYS A 18 7.041 -1.380 -6.000 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.529 -1.083 -3.595 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.381 0.412 -4.498 1.00 0.00 H new ATOM 217 N GLY A 19 4.219 -2.960 -5.324 1.00 0.00 N ATOM 218 CA GLY A 19 3.661 -4.282 -5.109 1.00 0.00 C ATOM 219 C GLY A 19 2.875 -4.377 -3.816 1.00 0.00 C ATOM 220 O GLY A 19 2.649 -5.470 -3.296 1.00 0.00 O ATOM 0 H GLY A 19 3.531 -2.209 -5.379 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.011 -4.539 -5.945 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.467 -5.015 -5.095 1.00 0.00 H new ATOM 224 N LYS A 20 2.459 -3.228 -3.294 1.00 0.00 N ATOM 225 CA LYS A 20 1.693 -3.184 -2.053 1.00 0.00 C ATOM 226 C LYS A 20 0.255 -3.636 -2.285 1.00 0.00 C ATOM 227 O LYS A 20 -0.361 -3.285 -3.291 1.00 0.00 O ATOM 228 CB LYS A 20 1.708 -1.769 -1.471 1.00 0.00 C ATOM 229 CG LYS A 20 1.610 -1.734 0.044 1.00 0.00 C ATOM 230 CD LYS A 20 2.279 -0.496 0.617 1.00 0.00 C ATOM 231 CE LYS A 20 1.804 -0.211 2.034 1.00 0.00 C ATOM 232 NZ LYS A 20 2.312 -1.220 3.003 1.00 0.00 N ATOM 0 H LYS A 20 2.639 -2.315 -3.711 1.00 0.00 H new ATOM 0 HA LYS A 20 2.159 -3.867 -1.343 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.626 -1.268 -1.779 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.878 -1.202 -1.894 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.562 -1.753 0.342 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.077 -2.627 0.461 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.361 -0.632 0.615 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.064 0.362 -0.019 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.137 0.782 2.336 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.714 -0.202 2.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.966 -0.990 3.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.973 -2.165 2.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.352 -1.211 3.000 1.00 0.00 H new ATOM 246 N ALA A 21 -0.274 -4.414 -1.347 1.00 0.00 N ATOM 247 CA ALA A 21 -1.641 -4.911 -1.447 1.00 0.00 C ATOM 248 C ALA A 21 -2.586 -4.098 -0.568 1.00 0.00 C ATOM 249 O ALA A 21 -2.341 -3.921 0.625 1.00 0.00 O ATOM 250 CB ALA A 21 -1.698 -6.383 -1.067 1.00 0.00 C ATOM 0 H ALA A 21 0.223 -4.714 -0.509 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.966 -4.803 -2.482 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.725 -6.740 -1.146 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.061 -6.957 -1.740 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.349 -6.508 -0.042 1.00 0.00 H new ATOM 256 N PHE A 22 -3.666 -3.606 -1.166 1.00 0.00 N ATOM 257 CA PHE A 22 -4.648 -2.811 -0.437 1.00 0.00 C ATOM 258 C PHE A 22 -6.030 -3.452 -0.511 1.00 0.00 C ATOM 259 O PHE A 22 -6.483 -3.858 -1.581 1.00 0.00 O ATOM 260 CB PHE A 22 -4.702 -1.389 -1.000 1.00 0.00 C ATOM 261 CG PHE A 22 -3.404 -0.644 -0.874 1.00 0.00 C ATOM 262 CD1 PHE A 22 -3.116 0.084 0.269 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.471 -0.673 -1.899 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.921 0.770 0.388 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.276 0.011 -1.785 1.00 0.00 C ATOM 266 CZ PHE A 22 -1.001 0.734 -0.641 1.00 0.00 C ATOM 0 H PHE A 22 -3.883 -3.744 -2.153 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.342 -2.770 0.608 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.985 -1.434 -2.052 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.483 -0.832 -0.483 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.833 0.116 1.076 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.681 -1.236 -2.796 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.708 1.333 1.285 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.557 -0.020 -2.590 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.068 1.270 -0.551 1.00 0.00 H new ATOM 276 N THR A 23 -6.697 -3.540 0.636 1.00 0.00 N ATOM 277 CA THR A 23 -8.026 -4.133 0.704 1.00 0.00 C ATOM 278 C THR A 23 -9.083 -3.177 0.162 1.00 0.00 C ATOM 279 O THR A 23 -10.266 -3.513 0.104 1.00 0.00 O ATOM 280 CB THR A 23 -8.395 -4.523 2.148 1.00 0.00 C ATOM 281 OG1 THR A 23 -9.687 -5.139 2.174 1.00 0.00 O ATOM 282 CG2 THR A 23 -8.391 -3.302 3.055 1.00 0.00 C ATOM 0 H THR A 23 -6.338 -3.208 1.531 1.00 0.00 H new ATOM 0 HA THR A 23 -8.002 -5.032 0.088 1.00 0.00 H new ATOM 0 HB THR A 23 -7.649 -5.229 2.513 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.216 -4.822 1.412 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.654 -3.601 4.069 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.398 -2.852 3.056 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.118 -2.576 2.691 1.00 0.00 H new ATOM 290 N ARG A 24 -8.648 -1.986 -0.234 1.00 0.00 N ATOM 291 CA ARG A 24 -9.558 -0.981 -0.771 1.00 0.00 C ATOM 292 C ARG A 24 -9.053 -0.451 -2.111 1.00 0.00 C ATOM 293 O ARG A 24 -7.848 -0.395 -2.354 1.00 0.00 O ATOM 294 CB ARG A 24 -9.717 0.175 0.219 1.00 0.00 C ATOM 295 CG ARG A 24 -9.798 -0.273 1.669 1.00 0.00 C ATOM 296 CD ARG A 24 -8.421 -0.335 2.310 1.00 0.00 C ATOM 297 NE ARG A 24 -8.498 -0.409 3.767 1.00 0.00 N ATOM 298 CZ ARG A 24 -8.634 0.655 4.550 1.00 0.00 C ATOM 299 NH1 ARG A 24 -8.706 1.868 4.020 1.00 0.00 N ATOM 300 NH2 ARG A 24 -8.696 0.507 5.868 1.00 0.00 N ATOM 0 H ARG A 24 -7.672 -1.693 -0.193 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.528 -1.452 -0.928 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.876 0.858 0.105 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.618 0.735 -0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.431 0.416 2.229 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.270 -1.254 1.722 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.884 -1.204 1.931 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -7.847 0.546 2.022 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.444 -1.328 4.207 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.657 1.986 3.008 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.810 2.683 4.624 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.639 -0.424 6.280 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.800 1.325 6.469 1.00 0.00 H new ATOM 314 N LYS A 25 -9.984 -0.063 -2.976 1.00 0.00 N ATOM 315 CA LYS A 25 -9.635 0.463 -4.290 1.00 0.00 C ATOM 316 C LYS A 25 -9.308 1.951 -4.212 1.00 0.00 C ATOM 317 O LYS A 25 -8.519 2.466 -5.004 1.00 0.00 O ATOM 318 CB LYS A 25 -10.784 0.235 -5.275 1.00 0.00 C ATOM 319 CG LYS A 25 -10.464 0.670 -6.695 1.00 0.00 C ATOM 320 CD LYS A 25 -10.857 2.118 -6.936 1.00 0.00 C ATOM 321 CE LYS A 25 -10.530 2.555 -8.356 1.00 0.00 C ATOM 322 NZ LYS A 25 -11.651 2.271 -9.295 1.00 0.00 N ATOM 0 H LYS A 25 -10.986 -0.103 -2.790 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.751 -0.068 -4.642 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.044 -0.824 -5.278 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.663 0.778 -4.927 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.398 0.545 -6.883 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.990 0.027 -7.401 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.924 2.242 -6.753 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.335 2.761 -6.227 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.309 3.622 -8.366 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.631 2.041 -8.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.390 2.583 -10.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.845 1.249 -9.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.502 2.782 -8.985 1.00 0.00 H new ATOM 336 N SER A 26 -9.917 2.636 -3.249 1.00 0.00 N ATOM 337 CA SER A 26 -9.692 4.066 -3.069 1.00 0.00 C ATOM 338 C SER A 26 -8.400 4.319 -2.297 1.00 0.00 C ATOM 339 O SER A 26 -7.645 5.239 -2.612 1.00 0.00 O ATOM 340 CB SER A 26 -10.873 4.701 -2.331 1.00 0.00 C ATOM 341 OG SER A 26 -12.092 4.451 -3.010 1.00 0.00 O ATOM 0 H SER A 26 -10.570 2.224 -2.582 1.00 0.00 H new ATOM 0 HA SER A 26 -9.602 4.522 -4.055 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.929 4.303 -1.318 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.716 5.776 -2.243 1.00 0.00 H new ATOM 0 HG SER A 26 -12.831 4.865 -2.518 1.00 0.00 H new ATOM 347 N THR A 27 -8.153 3.495 -1.284 1.00 0.00 N ATOM 348 CA THR A 27 -6.954 3.629 -0.466 1.00 0.00 C ATOM 349 C THR A 27 -5.693 3.482 -1.309 1.00 0.00 C ATOM 350 O THR A 27 -4.698 4.172 -1.083 1.00 0.00 O ATOM 351 CB THR A 27 -6.926 2.583 0.665 1.00 0.00 C ATOM 352 OG1 THR A 27 -8.015 2.807 1.567 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.610 2.644 1.426 1.00 0.00 C ATOM 0 H THR A 27 -8.767 2.728 -1.010 1.00 0.00 H new ATOM 0 HA THR A 27 -6.981 4.627 -0.028 1.00 0.00 H new ATOM 0 HB THR A 27 -7.023 1.594 0.217 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.785 3.534 2.183 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.614 1.897 2.219 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.785 2.444 0.743 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.487 3.635 1.862 1.00 0.00 H new ATOM 361 N LEU A 28 -5.740 2.580 -2.283 1.00 0.00 N ATOM 362 CA LEU A 28 -4.601 2.343 -3.163 1.00 0.00 C ATOM 363 C LEU A 28 -4.428 3.491 -4.152 1.00 0.00 C ATOM 364 O LEU A 28 -3.335 4.035 -4.303 1.00 0.00 O ATOM 365 CB LEU A 28 -4.781 1.025 -3.919 1.00 0.00 C ATOM 366 CG LEU A 28 -4.010 0.896 -5.234 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.515 0.806 -4.970 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.490 -0.319 -6.015 1.00 0.00 C ATOM 0 H LEU A 28 -6.555 2.000 -2.483 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.704 2.282 -2.547 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.480 0.208 -3.263 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.842 0.891 -4.128 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.199 1.787 -5.833 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.983 0.715 -5.917 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.182 1.706 -4.452 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.307 -0.067 -4.351 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.931 -0.396 -6.948 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.331 -1.219 -5.421 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.552 -0.213 -6.236 1.00 0.00 H new ATOM 380 N SER A 29 -5.517 3.856 -4.823 1.00 0.00 N ATOM 381 CA SER A 29 -5.486 4.939 -5.799 1.00 0.00 C ATOM 382 C SER A 29 -4.702 6.132 -5.261 1.00 0.00 C ATOM 383 O SER A 29 -4.054 6.854 -6.018 1.00 0.00 O ATOM 384 CB SER A 29 -6.909 5.369 -6.160 1.00 0.00 C ATOM 385 OG SER A 29 -7.599 4.331 -6.835 1.00 0.00 O ATOM 0 H SER A 29 -6.431 3.418 -4.708 1.00 0.00 H new ATOM 0 HA SER A 29 -4.987 4.573 -6.696 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.451 5.641 -5.254 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.875 6.258 -6.790 1.00 0.00 H new ATOM 0 HG SER A 29 -7.907 3.666 -6.184 1.00 0.00 H new ATOM 391 N MET A 30 -4.768 6.333 -3.949 1.00 0.00 N ATOM 392 CA MET A 30 -4.065 7.438 -3.309 1.00 0.00 C ATOM 393 C MET A 30 -2.597 7.090 -3.082 1.00 0.00 C ATOM 394 O MET A 30 -1.726 7.958 -3.141 1.00 0.00 O ATOM 395 CB MET A 30 -4.730 7.791 -1.977 1.00 0.00 C ATOM 396 CG MET A 30 -6.161 8.280 -2.123 1.00 0.00 C ATOM 397 SD MET A 30 -6.832 8.936 -0.583 1.00 0.00 S ATOM 398 CE MET A 30 -6.963 7.441 0.393 1.00 0.00 C ATOM 0 H MET A 30 -5.301 5.745 -3.309 1.00 0.00 H new ATOM 0 HA MET A 30 -4.117 8.301 -3.972 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.719 6.913 -1.331 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.141 8.561 -1.479 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.200 9.053 -2.890 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.788 7.458 -2.467 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.364 7.683 1.377 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.628 6.737 -0.107 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.976 6.991 0.504 1.00 0.00 H new ATOM 408 N HIS A 31 -2.330 5.814 -2.821 1.00 0.00 N ATOM 409 CA HIS A 31 -0.967 5.351 -2.585 1.00 0.00 C ATOM 410 C HIS A 31 -0.150 5.387 -3.873 1.00 0.00 C ATOM 411 O HIS A 31 1.019 5.769 -3.866 1.00 0.00 O ATOM 412 CB HIS A 31 -0.979 3.933 -2.015 1.00 0.00 C ATOM 413 CG HIS A 31 0.274 3.163 -2.297 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.373 3.183 -1.465 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.597 2.345 -3.326 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.320 2.413 -1.971 1.00 0.00 C ATOM 417 NE2 HIS A 31 1.874 1.892 -3.100 1.00 0.00 N ATOM 0 H HIS A 31 -3.039 5.083 -2.768 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.502 6.021 -1.862 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.129 3.985 -0.937 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.829 3.391 -2.429 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.444 3.710 -0.595 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.032 2.095 -4.168 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.293 2.239 -1.536 1.00 0.00 H new ATOM 425 N GLN A 32 -0.775 4.986 -4.976 1.00 0.00 N ATOM 426 CA GLN A 32 -0.105 4.972 -6.270 1.00 0.00 C ATOM 427 C GLN A 32 0.451 6.351 -6.611 1.00 0.00 C ATOM 428 O GLN A 32 1.304 6.489 -7.488 1.00 0.00 O ATOM 429 CB GLN A 32 -1.072 4.515 -7.364 1.00 0.00 C ATOM 430 CG GLN A 32 -1.582 3.096 -7.171 1.00 0.00 C ATOM 431 CD GLN A 32 -2.008 2.447 -8.473 1.00 0.00 C ATOM 432 OE1 GLN A 32 -1.553 2.832 -9.550 1.00 0.00 O ATOM 433 NE2 GLN A 32 -2.886 1.454 -8.380 1.00 0.00 N ATOM 0 H GLN A 32 -1.744 4.667 -4.999 1.00 0.00 H new ATOM 0 HA GLN A 32 0.726 4.269 -6.212 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.922 5.197 -7.394 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.573 4.585 -8.331 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.801 2.493 -6.707 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.427 3.108 -6.482 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.237 1.167 -7.466 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.209 0.978 -9.222 1.00 0.00 H new ATOM 442 N LYS A 33 -0.037 7.369 -5.911 1.00 0.00 N ATOM 443 CA LYS A 33 0.412 8.738 -6.138 1.00 0.00 C ATOM 444 C LYS A 33 1.849 8.925 -5.663 1.00 0.00 C ATOM 445 O LYS A 33 2.504 9.908 -6.011 1.00 0.00 O ATOM 446 CB LYS A 33 -0.508 9.724 -5.414 1.00 0.00 C ATOM 447 CG LYS A 33 -1.886 9.843 -6.041 1.00 0.00 C ATOM 448 CD LYS A 33 -2.530 11.182 -5.721 1.00 0.00 C ATOM 449 CE LYS A 33 -3.138 11.189 -4.327 1.00 0.00 C ATOM 450 NZ LYS A 33 -4.187 12.237 -4.185 1.00 0.00 N ATOM 0 H LYS A 33 -0.743 7.272 -5.182 1.00 0.00 H new ATOM 0 HA LYS A 33 0.374 8.934 -7.210 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.616 9.411 -4.375 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.037 10.707 -5.403 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.806 9.725 -7.122 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.523 9.036 -5.679 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.784 11.973 -5.798 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.303 11.400 -6.457 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.570 10.211 -4.114 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.353 11.358 -3.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.577 12.210 -3.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.769 13.173 -4.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.948 12.061 -4.872 1.00 0.00 H new ATOM 464 N ILE A 34 2.334 7.977 -4.870 1.00 0.00 N ATOM 465 CA ILE A 34 3.695 8.037 -4.351 1.00 0.00 C ATOM 466 C ILE A 34 4.713 7.708 -5.438 1.00 0.00 C ATOM 467 O ILE A 34 5.912 7.927 -5.266 1.00 0.00 O ATOM 468 CB ILE A 34 3.890 7.067 -3.170 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.058 5.635 -3.681 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.714 7.158 -2.209 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.374 4.637 -2.589 1.00 0.00 C ATOM 0 H ILE A 34 1.805 7.157 -4.572 1.00 0.00 H new ATOM 0 HA ILE A 34 3.856 9.057 -4.003 1.00 0.00 H new ATOM 0 HB ILE A 34 4.795 7.350 -2.632 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.143 5.329 -4.188 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.856 5.614 -4.423 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.867 6.467 -1.380 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.637 8.175 -1.824 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.795 6.898 -2.733 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.480 3.643 -3.024 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.305 4.919 -2.097 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.565 4.629 -1.858 1.00 0.00 H new ATOM 483 N HIS A 35 4.226 7.183 -6.558 1.00 0.00 N ATOM 484 CA HIS A 35 5.093 6.827 -7.675 1.00 0.00 C ATOM 485 C HIS A 35 4.878 7.772 -8.853 1.00 0.00 C ATOM 486 O HIS A 35 5.793 8.021 -9.639 1.00 0.00 O ATOM 487 CB HIS A 35 4.833 5.384 -8.110 1.00 0.00 C ATOM 488 CG HIS A 35 4.869 4.402 -6.979 1.00 0.00 C ATOM 489 ND1 HIS A 35 6.039 3.994 -6.374 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.870 3.747 -6.343 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.758 3.130 -5.416 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.448 2.963 -5.376 1.00 0.00 N ATOM 0 H HIS A 35 3.236 6.995 -6.716 1.00 0.00 H new ATOM 0 HA HIS A 35 6.127 6.918 -7.343 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.859 5.330 -8.597 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.577 5.097 -8.853 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.975 4.310 -6.627 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.814 3.826 -6.557 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.477 2.643 -4.774 1.00 0.00 H new ATOM 500 N THR A 36 3.662 8.296 -8.970 1.00 0.00 N ATOM 501 CA THR A 36 3.325 9.212 -10.053 1.00 0.00 C ATOM 502 C THR A 36 4.211 10.453 -10.018 1.00 0.00 C ATOM 503 O THR A 36 4.654 10.941 -11.057 1.00 0.00 O ATOM 504 CB THR A 36 1.849 9.647 -9.983 1.00 0.00 C ATOM 505 OG1 THR A 36 1.547 10.146 -8.675 1.00 0.00 O ATOM 506 CG2 THR A 36 0.927 8.484 -10.314 1.00 0.00 C ATOM 0 H THR A 36 2.894 8.102 -8.328 1.00 0.00 H new ATOM 0 HA THR A 36 3.493 8.674 -10.986 1.00 0.00 H new ATOM 0 HB THR A 36 1.690 10.436 -10.718 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.662 10.567 -8.682 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.110 8.815 -10.258 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.140 8.126 -11.321 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.089 7.676 -9.600 1.00 0.00 H new ATOM 514 N GLY A 37 4.466 10.959 -8.815 1.00 0.00 N ATOM 515 CA GLY A 37 5.298 12.139 -8.668 1.00 0.00 C ATOM 516 C GLY A 37 6.513 11.886 -7.798 1.00 0.00 C ATOM 517 O GLY A 37 6.761 10.755 -7.382 1.00 0.00 O ATOM 0 H GLY A 37 4.111 10.573 -7.940 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.623 12.475 -9.652 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.706 12.946 -8.235 1.00 0.00 H new ATOM 521 N GLU A 38 7.273 12.942 -7.524 1.00 0.00 N ATOM 522 CA GLU A 38 8.470 12.828 -6.700 1.00 0.00 C ATOM 523 C GLU A 38 9.449 11.821 -7.299 1.00 0.00 C ATOM 524 O GLU A 38 10.089 11.056 -6.578 1.00 0.00 O ATOM 525 CB GLU A 38 8.098 12.409 -5.276 1.00 0.00 C ATOM 526 CG GLU A 38 7.162 13.383 -4.580 1.00 0.00 C ATOM 527 CD GLU A 38 7.755 14.773 -4.456 1.00 0.00 C ATOM 528 OE1 GLU A 38 8.759 14.926 -3.729 1.00 0.00 O ATOM 529 OE2 GLU A 38 7.215 15.707 -5.084 1.00 0.00 O ATOM 0 H GLU A 38 7.081 13.885 -7.861 1.00 0.00 H new ATOM 0 HA GLU A 38 8.953 13.805 -6.669 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.628 11.426 -5.307 1.00 0.00 H new ATOM 0 HB3 GLU A 38 9.009 12.309 -4.686 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.225 13.440 -5.134 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.922 13.004 -3.586 1.00 0.00 H new ATOM 536 N LYS A 39 9.558 11.827 -8.623 1.00 0.00 N ATOM 537 CA LYS A 39 10.458 10.916 -9.321 1.00 0.00 C ATOM 538 C LYS A 39 11.637 11.672 -9.924 1.00 0.00 C ATOM 539 O LYS A 39 11.487 12.755 -10.490 1.00 0.00 O ATOM 540 CB LYS A 39 9.704 10.165 -10.421 1.00 0.00 C ATOM 541 CG LYS A 39 10.385 8.879 -10.855 1.00 0.00 C ATOM 542 CD LYS A 39 9.487 8.050 -11.759 1.00 0.00 C ATOM 543 CE LYS A 39 10.091 6.683 -12.043 1.00 0.00 C ATOM 544 NZ LYS A 39 10.274 5.888 -10.797 1.00 0.00 N ATOM 0 H LYS A 39 9.034 12.453 -9.235 1.00 0.00 H new ATOM 0 HA LYS A 39 10.842 10.198 -8.596 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.699 9.933 -10.068 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.595 10.819 -11.286 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.311 9.116 -11.379 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.656 8.295 -9.975 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.511 7.927 -11.290 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.325 8.580 -12.698 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.446 6.137 -12.731 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.053 6.807 -12.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.375 4.882 -11.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.129 6.212 -10.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.447 6.015 -10.180 1.00 0.00 H new ATOM 558 N PRO A 40 12.839 11.090 -9.803 1.00 0.00 N ATOM 559 CA PRO A 40 14.067 11.690 -10.332 1.00 0.00 C ATOM 560 C PRO A 40 14.107 11.681 -11.856 1.00 0.00 C ATOM 561 O PRO A 40 13.239 11.099 -12.506 1.00 0.00 O ATOM 562 CB PRO A 40 15.173 10.798 -9.762 1.00 0.00 C ATOM 563 CG PRO A 40 14.513 9.485 -9.520 1.00 0.00 C ATOM 564 CD PRO A 40 13.092 9.799 -9.140 1.00 0.00 C ATOM 0 HA PRO A 40 14.161 12.739 -10.052 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.003 10.701 -10.462 1.00 0.00 H new ATOM 0 HB3 PRO A 40 15.580 11.212 -8.840 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.549 8.860 -10.412 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.017 8.936 -8.725 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.404 9.028 -9.486 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.972 9.872 -8.059 1.00 0.00 H new ATOM 572 N SER A 41 15.122 12.328 -12.421 1.00 0.00 N ATOM 573 CA SER A 41 15.273 12.396 -13.870 1.00 0.00 C ATOM 574 C SER A 41 14.120 13.172 -14.500 1.00 0.00 C ATOM 575 O SER A 41 13.605 12.794 -15.551 1.00 0.00 O ATOM 576 CB SER A 41 15.341 10.988 -14.463 1.00 0.00 C ATOM 577 OG SER A 41 16.382 10.233 -13.869 1.00 0.00 O ATOM 0 H SER A 41 15.851 12.812 -11.898 1.00 0.00 H new ATOM 0 HA SER A 41 16.203 12.920 -14.090 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.388 10.480 -14.312 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.502 11.051 -15.539 1.00 0.00 H new ATOM 0 HG SER A 41 16.403 9.337 -14.265 1.00 0.00 H new ATOM 583 N GLY A 42 13.720 14.260 -13.849 1.00 0.00 N ATOM 584 CA GLY A 42 12.631 15.072 -14.359 1.00 0.00 C ATOM 585 C GLY A 42 12.726 15.294 -15.856 1.00 0.00 C ATOM 586 O GLY A 42 11.941 14.754 -16.635 1.00 0.00 O ATOM 0 H GLY A 42 14.131 14.594 -12.977 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.682 14.590 -14.126 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.632 16.036 -13.851 1.00 0.00 H new ATOM 590 N PRO A 43 13.705 16.107 -16.276 1.00 0.00 N ATOM 591 CA PRO A 43 13.922 16.419 -17.692 1.00 0.00 C ATOM 592 C PRO A 43 14.447 15.221 -18.476 1.00 0.00 C ATOM 593 O PRO A 43 15.655 15.064 -18.654 1.00 0.00 O ATOM 594 CB PRO A 43 14.971 17.533 -17.654 1.00 0.00 C ATOM 595 CG PRO A 43 15.695 17.328 -16.368 1.00 0.00 C ATOM 596 CD PRO A 43 14.678 16.785 -15.402 1.00 0.00 C ATOM 0 HA PRO A 43 12.996 16.703 -18.192 1.00 0.00 H new ATOM 0 HB2 PRO A 43 15.649 17.467 -18.505 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.505 18.517 -17.693 1.00 0.00 H new ATOM 0 HG2 PRO A 43 16.524 16.632 -16.494 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.117 18.265 -16.004 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.129 16.093 -14.690 1.00 0.00 H new ATOM 0 HD3 PRO A 43 14.211 17.580 -14.821 1.00 0.00 H new ATOM 604 N SER A 44 13.531 14.378 -18.943 1.00 0.00 N ATOM 605 CA SER A 44 13.902 13.192 -19.705 1.00 0.00 C ATOM 606 C SER A 44 13.020 13.042 -20.941 1.00 0.00 C ATOM 607 O SER A 44 12.073 12.256 -20.950 1.00 0.00 O ATOM 608 CB SER A 44 13.790 11.942 -18.831 1.00 0.00 C ATOM 609 OG SER A 44 14.884 11.846 -17.935 1.00 0.00 O ATOM 0 H SER A 44 12.527 14.495 -18.807 1.00 0.00 H new ATOM 0 HA SER A 44 14.936 13.308 -20.029 1.00 0.00 H new ATOM 0 HB2 SER A 44 12.857 11.970 -18.269 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.755 11.055 -19.463 1.00 0.00 H new ATOM 0 HG SER A 44 14.634 12.234 -17.070 1.00 0.00 H new ATOM 615 N SER A 45 13.339 13.802 -21.984 1.00 0.00 N ATOM 616 CA SER A 45 12.575 13.758 -23.225 1.00 0.00 C ATOM 617 C SER A 45 13.230 14.623 -24.298 1.00 0.00 C ATOM 618 O SER A 45 14.063 15.477 -23.999 1.00 0.00 O ATOM 619 CB SER A 45 11.139 14.229 -22.981 1.00 0.00 C ATOM 620 OG SER A 45 10.403 14.269 -24.191 1.00 0.00 O ATOM 0 H SER A 45 14.122 14.456 -21.994 1.00 0.00 H new ATOM 0 HA SER A 45 12.558 12.726 -23.576 1.00 0.00 H new ATOM 0 HB2 SER A 45 10.648 13.559 -22.275 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.150 15.219 -22.526 1.00 0.00 H new ATOM 0 HG SER A 45 9.489 14.571 -24.008 1.00 0.00 H new ATOM 626 N GLY A 46 12.846 14.393 -25.550 1.00 0.00 N ATOM 627 CA GLY A 46 13.405 15.158 -26.649 1.00 0.00 C ATOM 628 C GLY A 46 13.409 16.649 -26.376 1.00 0.00 C ATOM 629 O GLY A 46 12.336 17.241 -26.271 1.00 0.00 O ATOM 0 H GLY A 46 12.158 13.691 -25.823 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.425 14.824 -26.838 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.832 14.959 -27.554 1.00 0.00 H new TER 633 GLY A 46 HETATM 634 ZN ZN A 201 3.184 1.539 -4.669 1.00 0.00 ZN