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+ 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 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -21:sc= 0.717 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.7 F(o=-1.6,f=-0.7) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -46:sc= 0.905 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.169 USER MOD Single : A 27 THR OG1 : rot -170:sc= -0.193 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -1.65! C(o=-2.6!,f=-1.7!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -1.04 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 2.362 -21.201 -19.935 1.00 0.00 N ATOM 2 CA GLY A 1 2.678 -20.370 -18.788 1.00 0.00 C ATOM 3 C GLY A 1 1.442 -19.762 -18.155 1.00 0.00 C ATOM 4 O GLY A 1 0.638 -19.124 -18.835 1.00 0.00 O ATOM 0 H1 GLY A 1 3.240 -21.593 -20.332 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.738 -21.979 -19.639 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.881 -20.628 -20.657 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.207 -20.967 -18.045 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.354 -19.573 -19.096 1.00 0.00 H new ATOM 8 N SER A 2 1.288 -19.962 -16.850 1.00 0.00 N ATOM 9 CA SER A 2 0.138 -19.434 -16.126 1.00 0.00 C ATOM 10 C SER A 2 0.327 -19.586 -14.620 1.00 0.00 C ATOM 11 O SER A 2 0.678 -20.660 -14.132 1.00 0.00 O ATOM 12 CB SER A 2 -1.141 -20.150 -16.565 1.00 0.00 C ATOM 13 OG SER A 2 -2.272 -19.309 -16.421 1.00 0.00 O ATOM 0 H SER A 2 1.945 -20.486 -16.272 1.00 0.00 H new ATOM 0 HA SER A 2 0.050 -18.373 -16.359 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.047 -20.464 -17.605 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.278 -21.053 -15.971 1.00 0.00 H new ATOM 0 HG SER A 2 -3.076 -19.789 -16.710 1.00 0.00 H new ATOM 19 N SER A 3 0.093 -18.501 -13.888 1.00 0.00 N ATOM 20 CA SER A 3 0.241 -18.512 -12.437 1.00 0.00 C ATOM 21 C SER A 3 -1.044 -18.050 -11.757 1.00 0.00 C ATOM 22 O SER A 3 -1.797 -17.248 -12.307 1.00 0.00 O ATOM 23 CB SER A 3 1.406 -17.613 -12.016 1.00 0.00 C ATOM 24 OG SER A 3 1.275 -16.315 -12.570 1.00 0.00 O ATOM 0 H SER A 3 -0.200 -17.604 -14.276 1.00 0.00 H new ATOM 0 HA SER A 3 0.449 -19.535 -12.125 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.443 -17.546 -10.929 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.347 -18.057 -12.340 1.00 0.00 H new ATOM 0 HG SER A 3 2.030 -15.760 -12.285 1.00 0.00 H new ATOM 30 N GLY A 4 -1.287 -18.563 -10.554 1.00 0.00 N ATOM 31 CA GLY A 4 -2.480 -18.193 -9.817 1.00 0.00 C ATOM 32 C GLY A 4 -2.243 -18.132 -8.321 1.00 0.00 C ATOM 33 O GLY A 4 -2.475 -19.109 -7.609 1.00 0.00 O ATOM 0 H GLY A 4 -0.678 -19.228 -10.077 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.832 -17.222 -10.166 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.271 -18.913 -10.027 1.00 0.00 H new ATOM 37 N SER A 5 -1.777 -16.982 -7.844 1.00 0.00 N ATOM 38 CA SER A 5 -1.502 -16.800 -6.423 1.00 0.00 C ATOM 39 C SER A 5 -2.729 -17.144 -5.584 1.00 0.00 C ATOM 40 O SER A 5 -3.863 -16.883 -5.986 1.00 0.00 O ATOM 41 CB SER A 5 -1.069 -15.359 -6.147 1.00 0.00 C ATOM 42 OG SER A 5 0.278 -15.148 -6.534 1.00 0.00 O ATOM 0 H SER A 5 -1.582 -16.163 -8.420 1.00 0.00 H new ATOM 0 HA SER A 5 -0.693 -17.475 -6.145 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.718 -14.671 -6.688 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.185 -15.138 -5.086 1.00 0.00 H new ATOM 0 HG SER A 5 0.530 -14.219 -6.349 1.00 0.00 H new ATOM 48 N SER A 6 -2.493 -17.731 -4.415 1.00 0.00 N ATOM 49 CA SER A 6 -3.578 -18.115 -3.520 1.00 0.00 C ATOM 50 C SER A 6 -3.157 -17.964 -2.061 1.00 0.00 C ATOM 51 O SER A 6 -1.991 -18.152 -1.717 1.00 0.00 O ATOM 52 CB SER A 6 -4.006 -19.558 -3.792 1.00 0.00 C ATOM 53 OG SER A 6 -5.148 -19.904 -3.028 1.00 0.00 O ATOM 0 H SER A 6 -1.560 -17.951 -4.066 1.00 0.00 H new ATOM 0 HA SER A 6 -4.423 -17.452 -3.708 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.223 -19.682 -4.853 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.186 -20.235 -3.553 1.00 0.00 H new ATOM 0 HG SER A 6 -5.402 -20.830 -3.221 1.00 0.00 H new ATOM 59 N GLY A 7 -4.118 -17.623 -1.207 1.00 0.00 N ATOM 60 CA GLY A 7 -3.828 -17.452 0.205 1.00 0.00 C ATOM 61 C GLY A 7 -4.807 -16.519 0.889 1.00 0.00 C ATOM 62 O GLY A 7 -5.329 -16.830 1.960 1.00 0.00 O ATOM 0 H GLY A 7 -5.091 -17.462 -1.468 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.852 -18.424 0.698 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.817 -17.061 0.320 1.00 0.00 H new ATOM 66 N THR A 8 -5.057 -15.369 0.270 1.00 0.00 N ATOM 67 CA THR A 8 -5.978 -14.386 0.827 1.00 0.00 C ATOM 68 C THR A 8 -6.494 -13.442 -0.254 1.00 0.00 C ATOM 69 O THR A 8 -5.718 -12.734 -0.895 1.00 0.00 O ATOM 70 CB THR A 8 -5.309 -13.558 1.940 1.00 0.00 C ATOM 71 OG1 THR A 8 -4.751 -14.428 2.930 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.312 -12.617 2.591 1.00 0.00 C ATOM 0 H THR A 8 -4.634 -15.096 -0.617 1.00 0.00 H new ATOM 0 HA THR A 8 -6.815 -14.941 1.251 1.00 0.00 H new ATOM 0 HB THR A 8 -4.514 -12.962 1.492 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.188 -15.304 2.880 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.817 -12.043 3.374 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.713 -11.936 1.840 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.126 -13.197 3.026 1.00 0.00 H new ATOM 80 N GLY A 9 -7.809 -13.436 -0.450 1.00 0.00 N ATOM 81 CA GLY A 9 -8.405 -12.575 -1.453 1.00 0.00 C ATOM 82 C GLY A 9 -8.932 -11.280 -0.867 1.00 0.00 C ATOM 83 O GLY A 9 -8.179 -10.504 -0.281 1.00 0.00 O ATOM 0 H GLY A 9 -8.472 -14.012 0.068 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.664 -12.348 -2.219 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.220 -13.106 -1.945 1.00 0.00 H new ATOM 87 N GLY A 10 -10.231 -11.045 -1.026 1.00 0.00 N ATOM 88 CA GLY A 10 -10.836 -9.833 -0.504 1.00 0.00 C ATOM 89 C GLY A 10 -10.680 -8.656 -1.445 1.00 0.00 C ATOM 90 O GLY A 10 -10.395 -7.539 -1.013 1.00 0.00 O ATOM 0 H GLY A 10 -10.875 -11.672 -1.507 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.896 -10.010 -0.321 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.383 -9.589 0.457 1.00 0.00 H new ATOM 94 N LYS A 11 -10.866 -8.904 -2.737 1.00 0.00 N ATOM 95 CA LYS A 11 -10.745 -7.857 -3.744 1.00 0.00 C ATOM 96 C LYS A 11 -9.578 -6.927 -3.423 1.00 0.00 C ATOM 97 O LYS A 11 -9.708 -5.705 -3.495 1.00 0.00 O ATOM 98 CB LYS A 11 -12.043 -7.052 -3.831 1.00 0.00 C ATOM 99 CG LYS A 11 -13.077 -7.664 -4.759 1.00 0.00 C ATOM 100 CD LYS A 11 -14.191 -6.682 -5.079 1.00 0.00 C ATOM 101 CE LYS A 11 -14.945 -7.084 -6.337 1.00 0.00 C ATOM 102 NZ LYS A 11 -14.221 -6.676 -7.573 1.00 0.00 N ATOM 0 H LYS A 11 -11.102 -9.823 -3.112 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.555 -8.333 -4.706 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.472 -6.961 -2.833 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.813 -6.043 -4.173 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -12.595 -7.982 -5.683 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.499 -8.556 -4.297 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.884 -6.630 -4.239 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.772 -5.684 -5.208 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.092 -8.164 -6.342 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.935 -6.627 -6.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.768 -6.968 -8.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.103 -5.643 -7.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.286 -7.132 -7.594 1.00 0.00 H new ATOM 116 N HIS A 12 -8.439 -7.514 -3.071 1.00 0.00 N ATOM 117 CA HIS A 12 -7.249 -6.738 -2.742 1.00 0.00 C ATOM 118 C HIS A 12 -6.539 -6.268 -4.009 1.00 0.00 C ATOM 119 O HIS A 12 -6.244 -7.066 -4.899 1.00 0.00 O ATOM 120 CB HIS A 12 -6.293 -7.569 -1.886 1.00 0.00 C ATOM 121 CG HIS A 12 -5.450 -8.518 -2.680 1.00 0.00 C ATOM 122 ND1 HIS A 12 -4.310 -8.317 -3.381 1.00 0.00 N flip ATOM 123 CD2 HIS A 12 -5.751 -9.857 -2.818 1.00 0.00 C flip ATOM 124 CE1 HIS A 12 -3.946 -9.524 -3.924 1.00 0.00 C flip ATOM 125 NE2 HIS A 12 -4.832 -10.438 -3.569 1.00 0.00 N flip ATOM 0 H HIS A 12 -8.315 -8.524 -3.006 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.562 -5.861 -2.176 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.641 -6.897 -1.327 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.871 -8.134 -1.155 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.605 -10.353 -2.380 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.077 -9.698 -4.541 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -4.810 -11.424 -3.830 1.00 0.00 H new ATOM 133 N PHE A 13 -6.269 -4.969 -4.083 1.00 0.00 N ATOM 134 CA PHE A 13 -5.596 -4.393 -5.241 1.00 0.00 C ATOM 135 C PHE A 13 -4.111 -4.181 -4.957 1.00 0.00 C ATOM 136 O PHE A 13 -3.742 -3.560 -3.962 1.00 0.00 O ATOM 137 CB PHE A 13 -6.247 -3.064 -5.627 1.00 0.00 C ATOM 138 CG PHE A 13 -7.716 -3.179 -5.920 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.648 -3.090 -4.898 1.00 0.00 C ATOM 140 CD2 PHE A 13 -8.165 -3.375 -7.216 1.00 0.00 C ATOM 141 CE1 PHE A 13 -10.000 -3.196 -5.165 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.516 -3.481 -7.488 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.434 -3.391 -6.461 1.00 0.00 C ATOM 0 H PHE A 13 -6.506 -4.295 -3.355 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.693 -5.092 -6.072 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.101 -2.348 -4.818 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.740 -2.661 -6.504 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.314 -2.936 -3.882 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.451 -3.446 -8.023 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.717 -3.126 -4.360 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.853 -3.634 -8.503 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.490 -3.473 -6.671 1.00 0.00 H new ATOM 153 N GLU A 14 -3.266 -4.703 -5.841 1.00 0.00 N ATOM 154 CA GLU A 14 -1.822 -4.573 -5.685 1.00 0.00 C ATOM 155 C GLU A 14 -1.289 -3.407 -6.512 1.00 0.00 C ATOM 156 O GLU A 14 -1.769 -3.142 -7.614 1.00 0.00 O ATOM 157 CB GLU A 14 -1.123 -5.869 -6.099 1.00 0.00 C ATOM 158 CG GLU A 14 0.372 -5.867 -5.828 1.00 0.00 C ATOM 159 CD GLU A 14 1.116 -6.900 -6.653 1.00 0.00 C ATOM 160 OE1 GLU A 14 1.005 -8.104 -6.338 1.00 0.00 O ATOM 161 OE2 GLU A 14 1.809 -6.505 -7.614 1.00 0.00 O ATOM 0 H GLU A 14 -3.556 -5.219 -6.671 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.612 -4.376 -4.634 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.579 -6.704 -5.567 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -1.291 -6.039 -7.163 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.775 -4.877 -6.043 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.546 -6.059 -4.769 1.00 0.00 H new ATOM 168 N CYS A 15 -0.292 -2.713 -5.972 1.00 0.00 N ATOM 169 CA CYS A 15 0.307 -1.575 -6.658 1.00 0.00 C ATOM 170 C CYS A 15 1.261 -2.040 -7.754 1.00 0.00 C ATOM 171 O CYS A 15 2.196 -2.799 -7.499 1.00 0.00 O ATOM 172 CB CYS A 15 1.054 -0.687 -5.660 1.00 0.00 C ATOM 173 SG CYS A 15 1.708 0.853 -6.380 1.00 0.00 S ATOM 0 H CYS A 15 0.118 -2.919 -5.061 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.495 -0.998 -7.119 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.382 -0.435 -4.840 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.880 -1.255 -5.232 1.00 0.00 H new ATOM 178 N THR A 16 1.017 -1.581 -8.978 1.00 0.00 N ATOM 179 CA THR A 16 1.851 -1.950 -10.113 1.00 0.00 C ATOM 180 C THR A 16 3.220 -1.285 -10.029 1.00 0.00 C ATOM 181 O THR A 16 4.115 -1.583 -10.820 1.00 0.00 O ATOM 182 CB THR A 16 1.187 -1.564 -11.448 1.00 0.00 C ATOM 183 OG1 THR A 16 0.965 -0.151 -11.494 1.00 0.00 O ATOM 184 CG2 THR A 16 -0.135 -2.297 -11.626 1.00 0.00 C ATOM 0 H THR A 16 0.247 -0.952 -9.207 1.00 0.00 H new ATOM 0 HA THR A 16 1.973 -3.033 -10.076 1.00 0.00 H new ATOM 0 HB THR A 16 1.856 -1.852 -12.259 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.544 0.086 -12.347 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.586 -2.009 -12.576 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.042 -3.373 -11.620 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.809 -2.035 -10.810 1.00 0.00 H new ATOM 192 N GLU A 17 3.376 -0.382 -9.066 1.00 0.00 N ATOM 193 CA GLU A 17 4.637 0.326 -8.880 1.00 0.00 C ATOM 194 C GLU A 17 5.580 -0.470 -7.982 1.00 0.00 C ATOM 195 O GLU A 17 6.654 -0.894 -8.411 1.00 0.00 O ATOM 196 CB GLU A 17 4.387 1.709 -8.276 1.00 0.00 C ATOM 197 CG GLU A 17 3.356 2.527 -9.036 1.00 0.00 C ATOM 198 CD GLU A 17 3.923 3.157 -10.293 1.00 0.00 C ATOM 199 OE1 GLU A 17 4.866 2.580 -10.874 1.00 0.00 O ATOM 200 OE2 GLU A 17 3.422 4.227 -10.698 1.00 0.00 O ATOM 0 H GLU A 17 2.645 -0.124 -8.403 1.00 0.00 H new ATOM 0 HA GLU A 17 5.106 0.444 -9.857 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.056 1.591 -7.244 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.327 2.260 -8.249 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.515 1.887 -9.302 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.967 3.310 -8.385 1.00 0.00 H new ATOM 207 N CYS A 18 5.172 -0.668 -6.733 1.00 0.00 N ATOM 208 CA CYS A 18 5.979 -1.412 -5.773 1.00 0.00 C ATOM 209 C CYS A 18 5.444 -2.830 -5.595 1.00 0.00 C ATOM 210 O CYS A 18 6.207 -3.794 -5.575 1.00 0.00 O ATOM 211 CB CYS A 18 5.998 -0.689 -4.425 1.00 0.00 C ATOM 212 SG CYS A 18 4.346 -0.386 -3.719 1.00 0.00 S ATOM 0 H CYS A 18 4.287 -0.323 -6.362 1.00 0.00 H new ATOM 0 HA CYS A 18 6.996 -1.473 -6.160 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.581 -1.278 -3.717 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.511 0.265 -4.544 1.00 0.00 H new ATOM 217 N GLY A 19 4.125 -2.947 -5.467 1.00 0.00 N ATOM 218 CA GLY A 19 3.510 -4.250 -5.292 1.00 0.00 C ATOM 219 C GLY A 19 2.722 -4.351 -4.001 1.00 0.00 C ATOM 220 O GLY A 19 2.353 -5.445 -3.574 1.00 0.00 O ATOM 0 H GLY A 19 3.472 -2.163 -5.481 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.849 -4.452 -6.134 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.284 -5.018 -5.303 1.00 0.00 H new ATOM 224 N LYS A 20 2.464 -3.207 -3.377 1.00 0.00 N ATOM 225 CA LYS A 20 1.715 -3.170 -2.126 1.00 0.00 C ATOM 226 C LYS A 20 0.262 -3.573 -2.350 1.00 0.00 C ATOM 227 O LYS A 20 -0.390 -3.092 -3.276 1.00 0.00 O ATOM 228 CB LYS A 20 1.778 -1.770 -1.512 1.00 0.00 C ATOM 229 CG LYS A 20 1.724 -1.768 0.006 1.00 0.00 C ATOM 230 CD LYS A 20 2.495 -0.597 0.591 1.00 0.00 C ATOM 231 CE LYS A 20 1.602 0.619 0.782 1.00 0.00 C ATOM 232 NZ LYS A 20 2.045 1.459 1.929 1.00 0.00 N ATOM 0 H LYS A 20 2.762 -2.293 -3.717 1.00 0.00 H new ATOM 0 HA LYS A 20 2.169 -3.883 -1.438 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.698 -1.282 -1.835 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.949 -1.176 -1.897 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.686 -1.721 0.334 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.136 -2.702 0.387 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.927 -0.887 1.549 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.324 -0.341 -0.068 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.605 1.218 -0.129 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.575 0.293 0.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.410 2.277 2.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.018 0.895 2.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.016 1.792 1.761 1.00 0.00 H new ATOM 246 N ALA A 21 -0.240 -4.459 -1.495 1.00 0.00 N ATOM 247 CA ALA A 21 -1.618 -4.924 -1.599 1.00 0.00 C ATOM 248 C ALA A 21 -2.537 -4.126 -0.679 1.00 0.00 C ATOM 249 O ALA A 21 -2.217 -3.896 0.487 1.00 0.00 O ATOM 250 CB ALA A 21 -1.700 -6.408 -1.272 1.00 0.00 C ATOM 0 H ALA A 21 0.287 -4.869 -0.723 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.951 -4.770 -2.625 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.734 -6.742 -1.354 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.081 -6.970 -1.972 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.343 -6.577 -0.256 1.00 0.00 H new ATOM 256 N PHE A 22 -3.680 -3.707 -1.212 1.00 0.00 N ATOM 257 CA PHE A 22 -4.645 -2.933 -0.439 1.00 0.00 C ATOM 258 C PHE A 22 -6.033 -3.560 -0.519 1.00 0.00 C ATOM 259 O PHE A 22 -6.465 -4.010 -1.581 1.00 0.00 O ATOM 260 CB PHE A 22 -4.695 -1.490 -0.944 1.00 0.00 C ATOM 261 CG PHE A 22 -3.341 -0.851 -1.067 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.547 -1.088 -2.178 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.863 -0.012 -0.073 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.301 -0.502 -2.293 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.617 0.577 -0.184 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.836 0.332 -1.296 1.00 0.00 C ATOM 0 H PHE A 22 -3.961 -3.890 -2.175 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.324 -2.935 0.603 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.187 -1.471 -1.917 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.308 -0.897 -0.265 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.906 -1.738 -2.962 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.471 0.184 0.798 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.691 -0.696 -3.163 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.255 1.228 0.598 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.137 0.792 -1.386 1.00 0.00 H new ATOM 276 N THR A 23 -6.730 -3.587 0.613 1.00 0.00 N ATOM 277 CA THR A 23 -8.069 -4.160 0.673 1.00 0.00 C ATOM 278 C THR A 23 -9.113 -3.171 0.168 1.00 0.00 C ATOM 279 O THR A 23 -10.315 -3.410 0.285 1.00 0.00 O ATOM 280 CB THR A 23 -8.434 -4.587 2.107 1.00 0.00 C ATOM 281 OG1 THR A 23 -9.694 -5.268 2.111 1.00 0.00 O ATOM 282 CG2 THR A 23 -8.502 -3.379 3.030 1.00 0.00 C ATOM 0 H THR A 23 -6.389 -3.218 1.501 1.00 0.00 H new ATOM 0 HA THR A 23 -8.065 -5.040 0.030 1.00 0.00 H new ATOM 0 HB THR A 23 -7.657 -5.260 2.471 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.337 -4.770 1.565 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.761 -3.705 4.037 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.533 -2.880 3.048 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.260 -2.686 2.666 1.00 0.00 H new ATOM 290 N ARG A 24 -8.647 -2.061 -0.395 1.00 0.00 N ATOM 291 CA ARG A 24 -9.541 -1.036 -0.918 1.00 0.00 C ATOM 292 C ARG A 24 -8.992 -0.443 -2.212 1.00 0.00 C ATOM 293 O ARG A 24 -7.803 -0.140 -2.313 1.00 0.00 O ATOM 294 CB ARG A 24 -9.743 0.072 0.118 1.00 0.00 C ATOM 295 CG ARG A 24 -10.882 -0.199 1.087 1.00 0.00 C ATOM 296 CD ARG A 24 -10.895 0.806 2.227 1.00 0.00 C ATOM 297 NE ARG A 24 -11.368 2.118 1.795 1.00 0.00 N ATOM 298 CZ ARG A 24 -11.871 3.028 2.623 1.00 0.00 C ATOM 299 NH1 ARG A 24 -11.963 2.769 3.920 1.00 0.00 N ATOM 300 NH2 ARG A 24 -12.281 4.199 2.154 1.00 0.00 N ATOM 0 H ARG A 24 -7.655 -1.849 -0.500 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.502 -1.504 -1.132 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.820 0.202 0.683 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.934 1.012 -0.400 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.832 -0.158 0.554 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.786 -1.207 1.490 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.534 0.436 3.029 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.890 0.900 2.638 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.309 2.349 0.803 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.647 1.870 4.284 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.349 3.469 4.554 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.210 4.402 1.157 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.667 4.896 2.790 1.00 0.00 H new ATOM 314 N LYS A 25 -9.865 -0.281 -3.200 1.00 0.00 N ATOM 315 CA LYS A 25 -9.469 0.276 -4.488 1.00 0.00 C ATOM 316 C LYS A 25 -9.125 1.756 -4.358 1.00 0.00 C ATOM 317 O LYS A 25 -8.181 2.241 -4.982 1.00 0.00 O ATOM 318 CB LYS A 25 -10.590 0.090 -5.514 1.00 0.00 C ATOM 319 CG LYS A 25 -10.194 0.485 -6.926 1.00 0.00 C ATOM 320 CD LYS A 25 -11.086 -0.178 -7.961 1.00 0.00 C ATOM 321 CE LYS A 25 -10.681 0.210 -9.376 1.00 0.00 C ATOM 322 NZ LYS A 25 -11.126 -0.800 -10.376 1.00 0.00 N ATOM 0 H LYS A 25 -10.852 -0.528 -3.133 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.581 -0.257 -4.828 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.903 -0.954 -5.512 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.453 0.682 -5.208 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.255 1.568 -7.032 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.156 0.205 -7.106 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.032 -1.261 -7.850 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -12.123 0.109 -7.787 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.111 1.181 -9.624 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.598 0.319 -9.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.831 -0.500 -11.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.696 -1.721 -10.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.162 -0.886 -10.345 1.00 0.00 H new ATOM 336 N SER A 26 -9.896 2.469 -3.544 1.00 0.00 N ATOM 337 CA SER A 26 -9.674 3.895 -3.334 1.00 0.00 C ATOM 338 C SER A 26 -8.384 4.136 -2.556 1.00 0.00 C ATOM 339 O SER A 26 -7.591 5.013 -2.900 1.00 0.00 O ATOM 340 CB SER A 26 -10.857 4.513 -2.586 1.00 0.00 C ATOM 341 OG SER A 26 -10.820 4.179 -1.209 1.00 0.00 O ATOM 0 H SER A 26 -10.680 2.083 -3.019 1.00 0.00 H new ATOM 0 HA SER A 26 -9.583 4.370 -4.311 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.838 5.597 -2.701 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.792 4.162 -3.024 1.00 0.00 H new ATOM 0 HG SER A 26 -11.585 4.587 -0.753 1.00 0.00 H new ATOM 347 N THR A 27 -8.180 3.349 -1.504 1.00 0.00 N ATOM 348 CA THR A 27 -6.988 3.475 -0.675 1.00 0.00 C ATOM 349 C THR A 27 -5.721 3.398 -1.519 1.00 0.00 C ATOM 350 O THR A 27 -4.829 4.238 -1.396 1.00 0.00 O ATOM 351 CB THR A 27 -6.938 2.381 0.408 1.00 0.00 C ATOM 352 OG1 THR A 27 -8.107 2.453 1.232 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.694 2.529 1.270 1.00 0.00 C ATOM 0 H THR A 27 -8.825 2.617 -1.206 1.00 0.00 H new ATOM 0 HA THR A 27 -7.041 4.451 -0.192 1.00 0.00 H new ATOM 0 HB THR A 27 -6.903 1.411 -0.088 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.997 1.865 2.008 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.681 1.745 2.028 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.806 2.444 0.644 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.703 3.504 1.757 1.00 0.00 H new ATOM 361 N LEU A 28 -5.647 2.385 -2.375 1.00 0.00 N ATOM 362 CA LEU A 28 -4.488 2.198 -3.241 1.00 0.00 C ATOM 363 C LEU A 28 -4.334 3.370 -4.205 1.00 0.00 C ATOM 364 O LEU A 28 -3.264 3.970 -4.303 1.00 0.00 O ATOM 365 CB LEU A 28 -4.619 0.891 -4.026 1.00 0.00 C ATOM 366 CG LEU A 28 -3.752 0.772 -5.280 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.278 0.725 -4.908 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.142 -0.461 -6.082 1.00 0.00 C ATOM 0 H LEU A 28 -6.376 1.680 -2.488 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.599 2.150 -2.612 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.374 0.064 -3.359 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.662 0.768 -4.317 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.920 1.652 -5.900 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.677 0.640 -5.813 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.008 1.638 -4.377 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.092 -0.137 -4.267 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.515 -0.530 -6.971 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.003 -1.352 -5.470 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.188 -0.385 -6.381 1.00 0.00 H new ATOM 380 N SER A 29 -5.411 3.692 -4.915 1.00 0.00 N ATOM 381 CA SER A 29 -5.395 4.791 -5.872 1.00 0.00 C ATOM 382 C SER A 29 -4.642 5.992 -5.308 1.00 0.00 C ATOM 383 O SER A 29 -3.988 6.730 -6.045 1.00 0.00 O ATOM 384 CB SER A 29 -6.824 5.197 -6.238 1.00 0.00 C ATOM 385 OG SER A 29 -6.872 5.791 -7.524 1.00 0.00 O ATOM 0 H SER A 29 -6.306 3.207 -4.845 1.00 0.00 H new ATOM 0 HA SER A 29 -4.880 4.450 -6.770 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.472 4.321 -6.214 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.208 5.897 -5.496 1.00 0.00 H new ATOM 0 HG SER A 29 -7.796 6.040 -7.735 1.00 0.00 H new ATOM 391 N MET A 30 -4.739 6.181 -3.997 1.00 0.00 N ATOM 392 CA MET A 30 -4.066 7.291 -3.333 1.00 0.00 C ATOM 393 C MET A 30 -2.595 6.968 -3.088 1.00 0.00 C ATOM 394 O MET A 30 -1.741 7.854 -3.118 1.00 0.00 O ATOM 395 CB MET A 30 -4.756 7.614 -2.006 1.00 0.00 C ATOM 396 CG MET A 30 -6.166 8.157 -2.171 1.00 0.00 C ATOM 397 SD MET A 30 -6.689 9.171 -0.775 1.00 0.00 S ATOM 398 CE MET A 30 -8.149 8.283 -0.239 1.00 0.00 C ATOM 0 H MET A 30 -5.277 5.580 -3.373 1.00 0.00 H new ATOM 0 HA MET A 30 -4.125 8.161 -3.987 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.792 6.712 -1.396 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.156 8.343 -1.462 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.218 8.749 -3.085 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.860 7.325 -2.290 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.588 8.789 0.621 1.00 0.00 H new ATOM 0 HE2 MET A 30 -8.875 8.252 -1.051 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.874 7.266 0.040 1.00 0.00 H new ATOM 408 N HIS A 31 -2.306 5.693 -2.847 1.00 0.00 N ATOM 409 CA HIS A 31 -0.938 5.253 -2.597 1.00 0.00 C ATOM 410 C HIS A 31 -0.106 5.317 -3.875 1.00 0.00 C ATOM 411 O HIS A 31 1.055 5.723 -3.849 1.00 0.00 O ATOM 412 CB HIS A 31 -0.932 3.829 -2.041 1.00 0.00 C ATOM 413 CG HIS A 31 0.325 3.072 -2.346 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.428 3.081 -1.519 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.648 2.280 -3.394 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.377 2.328 -2.046 1.00 0.00 C ATOM 417 NE2 HIS A 31 1.928 1.829 -3.184 1.00 0.00 N ATOM 0 H HIS A 31 -3.001 4.947 -2.820 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.494 5.924 -1.861 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.069 3.869 -0.960 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.783 3.284 -2.450 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.500 3.590 -0.638 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.017 2.046 -4.239 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.353 2.151 -1.619 1.00 0.00 H new ATOM 425 N GLN A 32 -0.708 4.912 -4.988 1.00 0.00 N ATOM 426 CA GLN A 32 -0.021 4.922 -6.274 1.00 0.00 C ATOM 427 C GLN A 32 0.522 6.312 -6.590 1.00 0.00 C ATOM 428 O GLN A 32 1.392 6.470 -7.447 1.00 0.00 O ATOM 429 CB GLN A 32 -0.967 4.466 -7.386 1.00 0.00 C ATOM 430 CG GLN A 32 -1.499 3.055 -7.192 1.00 0.00 C ATOM 431 CD GLN A 32 -1.978 2.429 -8.486 1.00 0.00 C ATOM 432 OE1 GLN A 32 -2.448 1.189 -8.407 1.00 0.00 O flip ATOM 433 NE2 GLN A 32 -1.927 3.052 -9.547 1.00 0.00 N flip ATOM 0 H GLN A 32 -1.669 4.573 -5.025 1.00 0.00 H new ATOM 0 HA GLN A 32 0.818 4.229 -6.214 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.808 5.158 -7.443 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.444 4.520 -8.341 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.716 2.432 -6.759 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.321 3.076 -6.477 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.558 4.003 -9.563 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.253 2.617 -10.410 1.00 0.00 H new ATOM 442 N LYS A 33 0.003 7.317 -5.894 1.00 0.00 N ATOM 443 CA LYS A 33 0.435 8.694 -6.099 1.00 0.00 C ATOM 444 C LYS A 33 1.869 8.892 -5.616 1.00 0.00 C ATOM 445 O LYS A 33 2.533 9.858 -5.994 1.00 0.00 O ATOM 446 CB LYS A 33 -0.499 9.658 -5.364 1.00 0.00 C ATOM 447 CG LYS A 33 -1.864 9.798 -6.016 1.00 0.00 C ATOM 448 CD LYS A 33 -2.523 11.118 -5.653 1.00 0.00 C ATOM 449 CE LYS A 33 -3.090 11.088 -4.242 1.00 0.00 C ATOM 450 NZ LYS A 33 -3.835 12.335 -3.917 1.00 0.00 N ATOM 0 H LYS A 33 -0.718 7.204 -5.182 1.00 0.00 H new ATOM 0 HA LYS A 33 0.397 8.905 -7.168 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.629 9.313 -4.338 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.028 10.639 -5.313 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.760 9.728 -7.099 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.504 8.973 -5.703 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.795 11.925 -5.737 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.321 11.335 -6.363 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.754 10.230 -4.136 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.278 10.953 -3.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.206 12.275 -2.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.195 13.151 -3.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.625 12.451 -4.583 1.00 0.00 H new ATOM 464 N ILE A 34 2.339 7.971 -4.781 1.00 0.00 N ATOM 465 CA ILE A 34 3.695 8.044 -4.250 1.00 0.00 C ATOM 466 C ILE A 34 4.725 7.725 -5.328 1.00 0.00 C ATOM 467 O ILE A 34 5.923 7.939 -5.140 1.00 0.00 O ATOM 468 CB ILE A 34 3.889 7.077 -3.067 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.087 5.648 -3.576 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.698 7.149 -2.124 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.361 4.647 -2.475 1.00 0.00 C ATOM 0 H ILE A 34 1.802 7.166 -4.458 1.00 0.00 H new ATOM 0 HA ILE A 34 3.843 9.066 -3.901 1.00 0.00 H new ATOM 0 HB ILE A 34 4.782 7.373 -2.516 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.196 5.339 -4.123 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.916 5.634 -4.283 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.850 6.460 -1.293 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.599 8.164 -1.740 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.791 6.874 -2.662 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.491 3.655 -2.909 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.268 4.932 -1.942 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.522 4.632 -1.780 1.00 0.00 H new ATOM 483 N HIS A 35 4.251 7.212 -6.459 1.00 0.00 N ATOM 484 CA HIS A 35 5.132 6.865 -7.569 1.00 0.00 C ATOM 485 C HIS A 35 4.956 7.843 -8.728 1.00 0.00 C ATOM 486 O HIS A 35 5.892 8.098 -9.486 1.00 0.00 O ATOM 487 CB HIS A 35 4.852 5.439 -8.043 1.00 0.00 C ATOM 488 CG HIS A 35 4.928 4.419 -6.949 1.00 0.00 C ATOM 489 ND1 HIS A 35 6.120 3.974 -6.416 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.951 3.756 -6.287 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.872 3.081 -5.474 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.564 2.931 -5.376 1.00 0.00 N ATOM 0 H HIS A 35 3.263 7.027 -6.631 1.00 0.00 H new ATOM 0 HA HIS A 35 6.162 6.927 -7.217 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.860 5.403 -8.494 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.567 5.177 -8.823 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.048 4.285 -6.704 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.887 3.857 -6.446 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.613 2.562 -4.884 1.00 0.00 H new ATOM 500 N THR A 36 3.750 8.386 -8.860 1.00 0.00 N ATOM 501 CA THR A 36 3.451 9.333 -9.926 1.00 0.00 C ATOM 502 C THR A 36 4.358 10.556 -9.846 1.00 0.00 C ATOM 503 O THR A 36 4.847 11.046 -10.863 1.00 0.00 O ATOM 504 CB THR A 36 1.982 9.794 -9.874 1.00 0.00 C ATOM 505 OG1 THR A 36 1.634 10.168 -8.536 1.00 0.00 O ATOM 506 CG2 THR A 36 1.052 8.691 -10.356 1.00 0.00 C ATOM 0 H THR A 36 2.964 8.186 -8.241 1.00 0.00 H new ATOM 0 HA THR A 36 3.628 8.813 -10.868 1.00 0.00 H new ATOM 0 HB THR A 36 1.870 10.655 -10.533 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.699 10.461 -8.511 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.020 9.039 -10.310 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.301 8.428 -11.384 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.167 7.814 -9.719 1.00 0.00 H new ATOM 514 N GLY A 37 4.580 11.044 -8.629 1.00 0.00 N ATOM 515 CA GLY A 37 5.429 12.205 -8.439 1.00 0.00 C ATOM 516 C GLY A 37 4.634 13.468 -8.173 1.00 0.00 C ATOM 517 O GLY A 37 3.754 13.830 -8.954 1.00 0.00 O ATOM 0 H GLY A 37 4.187 10.656 -7.772 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.106 12.023 -7.604 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.047 12.348 -9.325 1.00 0.00 H new ATOM 521 N GLU A 38 4.941 14.138 -7.067 1.00 0.00 N ATOM 522 CA GLU A 38 4.246 15.366 -6.700 1.00 0.00 C ATOM 523 C GLU A 38 5.046 16.593 -7.128 1.00 0.00 C ATOM 524 O GLU A 38 4.493 17.552 -7.667 1.00 0.00 O ATOM 525 CB GLU A 38 3.998 15.406 -5.191 1.00 0.00 C ATOM 526 CG GLU A 38 2.906 14.455 -4.728 1.00 0.00 C ATOM 527 CD GLU A 38 2.176 14.959 -3.499 1.00 0.00 C ATOM 528 OE1 GLU A 38 1.408 15.936 -3.623 1.00 0.00 O ATOM 529 OE2 GLU A 38 2.372 14.376 -2.412 1.00 0.00 O ATOM 0 H GLU A 38 5.666 13.851 -6.410 1.00 0.00 H new ATOM 0 HA GLU A 38 3.288 15.380 -7.219 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.925 15.161 -4.672 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.730 16.422 -4.902 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.190 14.309 -5.537 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.345 13.481 -4.511 1.00 0.00 H new ATOM 536 N LYS A 39 6.351 16.556 -6.882 1.00 0.00 N ATOM 537 CA LYS A 39 7.229 17.663 -7.241 1.00 0.00 C ATOM 538 C LYS A 39 6.882 18.914 -6.441 1.00 0.00 C ATOM 539 O LYS A 39 6.699 20.001 -6.990 1.00 0.00 O ATOM 540 CB LYS A 39 7.126 17.958 -8.739 1.00 0.00 C ATOM 541 CG LYS A 39 8.232 18.860 -9.259 1.00 0.00 C ATOM 542 CD LYS A 39 9.550 18.114 -9.380 1.00 0.00 C ATOM 543 CE LYS A 39 9.575 17.223 -10.613 1.00 0.00 C ATOM 544 NZ LYS A 39 10.911 16.600 -10.820 1.00 0.00 N ATOM 0 H LYS A 39 6.824 15.771 -6.435 1.00 0.00 H new ATOM 0 HA LYS A 39 8.253 17.373 -7.004 1.00 0.00 H new ATOM 0 HB2 LYS A 39 7.148 17.017 -9.288 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.162 18.424 -8.944 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.949 19.260 -10.233 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.355 19.710 -8.588 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.371 18.829 -9.430 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.709 17.508 -8.488 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.822 16.442 -10.512 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.308 17.811 -11.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.887 16.001 -11.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.626 17.345 -10.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.155 16.018 -9.993 1.00 0.00 H new ATOM 558 N PRO A 40 6.790 18.761 -5.111 1.00 0.00 N ATOM 559 CA PRO A 40 6.467 19.869 -4.208 1.00 0.00 C ATOM 560 C PRO A 40 7.598 20.888 -4.111 1.00 0.00 C ATOM 561 O PRO A 40 8.702 20.564 -3.672 1.00 0.00 O ATOM 562 CB PRO A 40 6.255 19.177 -2.859 1.00 0.00 C ATOM 563 CG PRO A 40 7.054 17.922 -2.948 1.00 0.00 C ATOM 564 CD PRO A 40 6.996 17.495 -4.388 1.00 0.00 C ATOM 0 HA PRO A 40 5.602 20.436 -4.553 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.594 19.804 -2.035 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.200 18.964 -2.685 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.083 18.092 -2.633 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.644 17.151 -2.296 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.917 17.000 -4.698 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.181 16.793 -4.567 1.00 0.00 H new ATOM 572 N SER A 41 7.315 22.120 -4.522 1.00 0.00 N ATOM 573 CA SER A 41 8.310 23.185 -4.485 1.00 0.00 C ATOM 574 C SER A 41 9.606 22.742 -5.158 1.00 0.00 C ATOM 575 O SER A 41 10.685 22.831 -4.573 1.00 0.00 O ATOM 576 CB SER A 41 8.590 23.600 -3.039 1.00 0.00 C ATOM 577 OG SER A 41 7.668 24.585 -2.604 1.00 0.00 O ATOM 0 H SER A 41 6.405 22.405 -4.884 1.00 0.00 H new ATOM 0 HA SER A 41 7.911 24.040 -5.031 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.529 22.728 -2.389 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.606 23.987 -2.958 1.00 0.00 H new ATOM 0 HG SER A 41 7.867 24.832 -1.677 1.00 0.00 H new ATOM 583 N GLY A 42 9.490 22.264 -6.394 1.00 0.00 N ATOM 584 CA GLY A 42 10.659 21.814 -7.128 1.00 0.00 C ATOM 585 C GLY A 42 11.027 22.750 -8.261 1.00 0.00 C ATOM 586 O GLY A 42 10.419 23.805 -8.447 1.00 0.00 O ATOM 0 H GLY A 42 8.608 22.180 -6.900 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.503 21.727 -6.444 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.471 20.818 -7.530 1.00 0.00 H new ATOM 590 N PRO A 43 12.048 22.366 -9.043 1.00 0.00 N ATOM 591 CA PRO A 43 12.521 23.166 -10.177 1.00 0.00 C ATOM 592 C PRO A 43 11.520 23.189 -11.327 1.00 0.00 C ATOM 593 O PRO A 43 11.774 23.789 -12.371 1.00 0.00 O ATOM 594 CB PRO A 43 13.807 22.453 -10.601 1.00 0.00 C ATOM 595 CG PRO A 43 13.630 21.047 -10.143 1.00 0.00 C ATOM 596 CD PRO A 43 12.818 21.122 -8.879 1.00 0.00 C ATOM 0 HA PRO A 43 12.667 24.212 -9.906 1.00 0.00 H new ATOM 0 HB2 PRO A 43 13.949 22.503 -11.681 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.683 22.911 -10.142 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.120 20.451 -10.900 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.594 20.572 -9.960 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.165 20.256 -8.769 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.454 21.156 -7.994 1.00 0.00 H new ATOM 604 N SER A 44 10.382 22.532 -11.128 1.00 0.00 N ATOM 605 CA SER A 44 9.344 22.475 -12.151 1.00 0.00 C ATOM 606 C SER A 44 8.286 23.547 -11.912 1.00 0.00 C ATOM 607 O SER A 44 7.565 23.513 -10.914 1.00 0.00 O ATOM 608 CB SER A 44 8.690 21.092 -12.167 1.00 0.00 C ATOM 609 OG SER A 44 8.081 20.830 -13.419 1.00 0.00 O ATOM 0 H SER A 44 10.155 22.032 -10.268 1.00 0.00 H new ATOM 0 HA SER A 44 9.811 22.660 -13.118 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.440 20.329 -11.957 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.943 21.030 -11.376 1.00 0.00 H new ATOM 0 HG SER A 44 7.672 19.940 -13.404 1.00 0.00 H new ATOM 615 N SER A 45 8.198 24.499 -12.836 1.00 0.00 N ATOM 616 CA SER A 45 7.231 25.585 -12.725 1.00 0.00 C ATOM 617 C SER A 45 5.939 25.098 -12.077 1.00 0.00 C ATOM 618 O SER A 45 5.513 23.964 -12.292 1.00 0.00 O ATOM 619 CB SER A 45 6.933 26.173 -14.105 1.00 0.00 C ATOM 620 OG SER A 45 6.310 25.216 -14.944 1.00 0.00 O ATOM 0 H SER A 45 8.785 24.540 -13.669 1.00 0.00 H new ATOM 0 HA SER A 45 7.663 26.361 -12.093 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.287 27.045 -14.000 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.860 26.516 -14.565 1.00 0.00 H new ATOM 0 HG SER A 45 6.129 25.617 -15.819 1.00 0.00 H new ATOM 626 N GLY A 46 5.320 25.965 -11.281 1.00 0.00 N ATOM 627 CA GLY A 46 4.082 25.605 -10.613 1.00 0.00 C ATOM 628 C GLY A 46 2.985 25.229 -11.589 1.00 0.00 C ATOM 629 O GLY A 46 2.933 25.796 -12.679 1.00 0.00 O ATOM 0 H GLY A 46 5.653 26.909 -11.087 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.266 24.769 -9.939 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.747 26.441 -9.999 1.00 0.00 H new TER 633 GLY A 46 HETATM 634 ZN ZN A 201 3.290 1.501 -4.708 1.00 0.00 ZN