USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 292 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0259 USER MOD Single : A 3 SER OG : rot 1:sc= 1.17 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.887 K(o=-0.89,f=-2.3!) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -0.0519 F(o=-0.59,f=-0.052) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 160:sc= -0.0328 (180deg=-0.241) USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= -0.0208 (180deg=-0.198) USER MOD Single : A 19 TYR OH : rot -145:sc= 0.00796 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -157:sc= -0.1 (180deg=-0.504) USER MOD Single : A 24 ASN : amide:sc= -0.171 X(o=-0.17,f=-0.0031) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -156:sc= -0.157 (180deg=-0.784) USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.364 -18.553 -3.011 1.00 0.00 N ATOM 2 CA GLY A 1 -3.690 -17.282 -3.207 1.00 0.00 C ATOM 3 C GLY A 1 -4.662 -16.137 -3.412 1.00 0.00 C ATOM 4 O GLY A 1 -5.110 -15.514 -2.449 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.657 -19.304 -2.875 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.974 -18.496 -2.171 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.944 -18.771 -3.846 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.061 -17.070 -2.342 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.030 -17.354 -4.071 1.00 0.00 H new ATOM 8 N SER A 2 -4.987 -15.857 -4.670 1.00 0.00 N ATOM 9 CA SER A 2 -5.908 -14.775 -4.999 1.00 0.00 C ATOM 10 C SER A 2 -7.327 -15.304 -5.175 1.00 0.00 C ATOM 11 O SER A 2 -7.530 -16.476 -5.494 1.00 0.00 O ATOM 12 CB SER A 2 -5.454 -14.061 -6.274 1.00 0.00 C ATOM 13 OG SER A 2 -6.407 -13.095 -6.683 1.00 0.00 O ATOM 0 H SER A 2 -4.626 -16.364 -5.478 1.00 0.00 H new ATOM 0 HA SER A 2 -5.905 -14.064 -4.173 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.492 -13.578 -6.101 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.306 -14.790 -7.070 1.00 0.00 H new ATOM 0 HG SER A 2 -6.094 -12.651 -7.499 1.00 0.00 H new ATOM 19 N SER A 3 -8.308 -14.431 -4.967 1.00 0.00 N ATOM 20 CA SER A 3 -9.710 -14.810 -5.099 1.00 0.00 C ATOM 21 C SER A 3 -10.595 -13.575 -5.238 1.00 0.00 C ATOM 22 O SER A 3 -10.308 -12.524 -4.668 1.00 0.00 O ATOM 23 CB SER A 3 -10.153 -15.636 -3.890 1.00 0.00 C ATOM 24 OG SER A 3 -9.568 -16.926 -3.911 1.00 0.00 O ATOM 0 H SER A 3 -8.157 -13.456 -4.706 1.00 0.00 H new ATOM 0 HA SER A 3 -9.815 -15.414 -6.000 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.872 -15.121 -2.971 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.239 -15.726 -3.886 1.00 0.00 H new ATOM 0 HG SER A 3 -8.989 -17.010 -4.697 1.00 0.00 H new ATOM 30 N GLY A 4 -11.675 -13.712 -6.002 1.00 0.00 N ATOM 31 CA GLY A 4 -12.587 -12.602 -6.203 1.00 0.00 C ATOM 32 C GLY A 4 -14.038 -13.001 -6.019 1.00 0.00 C ATOM 33 O GLY A 4 -14.909 -12.568 -6.772 1.00 0.00 O ATOM 0 H GLY A 4 -11.934 -14.572 -6.485 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.342 -11.803 -5.503 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.449 -12.200 -7.207 1.00 0.00 H new ATOM 37 N SER A 5 -14.298 -13.832 -5.014 1.00 0.00 N ATOM 38 CA SER A 5 -15.652 -14.295 -4.736 1.00 0.00 C ATOM 39 C SER A 5 -16.597 -13.116 -4.528 1.00 0.00 C ATOM 40 O SER A 5 -17.630 -13.009 -5.189 1.00 0.00 O ATOM 41 CB SER A 5 -15.662 -15.196 -3.500 1.00 0.00 C ATOM 42 OG SER A 5 -16.858 -15.954 -3.431 1.00 0.00 O ATOM 0 H SER A 5 -13.588 -14.198 -4.379 1.00 0.00 H new ATOM 0 HA SER A 5 -15.998 -14.868 -5.597 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.804 -15.867 -3.528 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.561 -14.587 -2.601 1.00 0.00 H new ATOM 0 HG SER A 5 -16.839 -16.523 -2.633 1.00 0.00 H new ATOM 48 N SER A 6 -16.235 -12.231 -3.604 1.00 0.00 N ATOM 49 CA SER A 6 -17.052 -11.061 -3.304 1.00 0.00 C ATOM 50 C SER A 6 -16.218 -9.785 -3.370 1.00 0.00 C ATOM 51 O SER A 6 -15.523 -9.435 -2.418 1.00 0.00 O ATOM 52 CB SER A 6 -17.687 -11.197 -1.919 1.00 0.00 C ATOM 53 OG SER A 6 -18.914 -11.904 -1.988 1.00 0.00 O ATOM 0 H SER A 6 -15.381 -12.302 -3.050 1.00 0.00 H new ATOM 0 HA SER A 6 -17.841 -10.998 -4.053 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.001 -11.717 -1.250 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.857 -10.208 -1.495 1.00 0.00 H new ATOM 0 HG SER A 6 -19.299 -11.979 -1.090 1.00 0.00 H new ATOM 59 N GLY A 7 -16.293 -9.095 -4.504 1.00 0.00 N ATOM 60 CA GLY A 7 -15.540 -7.866 -4.675 1.00 0.00 C ATOM 61 C GLY A 7 -14.407 -8.013 -5.671 1.00 0.00 C ATOM 62 O GLY A 7 -14.441 -8.891 -6.534 1.00 0.00 O ATOM 0 H GLY A 7 -16.861 -9.365 -5.307 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.212 -7.075 -5.008 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.135 -7.555 -3.712 1.00 0.00 H new ATOM 66 N ILE A 8 -13.402 -7.153 -5.552 1.00 0.00 N ATOM 67 CA ILE A 8 -12.254 -7.192 -6.450 1.00 0.00 C ATOM 68 C ILE A 8 -10.957 -6.913 -5.697 1.00 0.00 C ATOM 69 O ILE A 8 -10.787 -5.848 -5.104 1.00 0.00 O ATOM 70 CB ILE A 8 -12.399 -6.171 -7.594 1.00 0.00 C ATOM 71 CG1 ILE A 8 -12.832 -4.811 -7.042 1.00 0.00 C ATOM 72 CG2 ILE A 8 -13.397 -6.672 -8.627 1.00 0.00 C ATOM 73 CD1 ILE A 8 -12.739 -3.691 -8.054 1.00 0.00 C ATOM 0 H ILE A 8 -13.359 -6.421 -4.843 1.00 0.00 H new ATOM 0 HA ILE A 8 -12.218 -8.196 -6.872 1.00 0.00 H new ATOM 0 HB ILE A 8 -11.431 -6.052 -8.080 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -13.859 -4.883 -6.685 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -12.212 -4.564 -6.180 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -13.489 -5.940 -9.429 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -13.050 -7.620 -9.039 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -14.369 -6.816 -8.154 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -13.061 -2.757 -7.594 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -11.708 -3.592 -8.393 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -13.381 -3.916 -8.906 1.00 0.00 H new ATOM 85 N LYS A 9 -10.044 -7.878 -5.726 1.00 0.00 N ATOM 86 CA LYS A 9 -8.760 -7.737 -5.049 1.00 0.00 C ATOM 87 C LYS A 9 -7.663 -7.356 -6.038 1.00 0.00 C ATOM 88 O LYS A 9 -7.715 -7.728 -7.210 1.00 0.00 O ATOM 89 CB LYS A 9 -8.390 -9.041 -4.338 1.00 0.00 C ATOM 90 CG LYS A 9 -9.004 -9.174 -2.955 1.00 0.00 C ATOM 91 CD LYS A 9 -9.043 -10.624 -2.500 1.00 0.00 C ATOM 92 CE LYS A 9 -9.290 -10.731 -1.003 1.00 0.00 C ATOM 93 NZ LYS A 9 -10.743 -10.804 -0.684 1.00 0.00 N ATOM 0 H LYS A 9 -10.169 -8.766 -6.211 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.852 -6.941 -4.310 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.710 -9.883 -4.951 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.305 -9.103 -4.252 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.429 -8.583 -2.242 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.015 -8.767 -2.964 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.828 -11.155 -3.038 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.100 -11.111 -2.750 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.788 -11.617 -0.615 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.851 -9.870 -0.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.869 -10.876 0.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.218 -9.947 -1.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.158 -11.640 -1.143 1.00 0.00 H new ATOM 107 N GLN A 10 -6.671 -6.614 -5.557 1.00 0.00 N ATOM 108 CA GLN A 10 -5.561 -6.184 -6.399 1.00 0.00 C ATOM 109 C GLN A 10 -4.245 -6.232 -5.632 1.00 0.00 C ATOM 110 O GLN A 10 -4.230 -6.209 -4.400 1.00 0.00 O ATOM 111 CB GLN A 10 -5.809 -4.767 -6.921 1.00 0.00 C ATOM 112 CG GLN A 10 -6.613 -4.726 -8.211 1.00 0.00 C ATOM 113 CD GLN A 10 -5.892 -5.386 -9.369 1.00 0.00 C ATOM 114 OE1 GLN A 10 -5.800 -6.612 -9.441 1.00 0.00 O ATOM 115 NE2 GLN A 10 -5.377 -4.574 -10.285 1.00 0.00 N ATOM 0 H GLN A 10 -6.613 -6.298 -4.589 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.493 -6.869 -7.244 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.334 -4.194 -6.157 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.850 -4.276 -7.085 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.571 -5.222 -8.054 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.830 -3.689 -8.467 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.477 -3.564 -10.185 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.881 -4.961 -11.088 1.00 0.00 H new ATOM 124 N HIS A 11 -3.139 -6.301 -6.367 1.00 0.00 N ATOM 125 CA HIS A 11 -1.816 -6.352 -5.755 1.00 0.00 C ATOM 126 C HIS A 11 -0.926 -5.234 -6.289 1.00 0.00 C ATOM 127 O HIS A 11 -0.831 -5.027 -7.499 1.00 0.00 O ATOM 128 CB HIS A 11 -1.163 -7.710 -6.017 1.00 0.00 C ATOM 129 CG HIS A 11 -2.075 -8.871 -5.769 1.00 0.00 C ATOM 130 ND1 HIS A 11 -3.029 -9.063 -4.828 1.00 0.00 N flip ATOM 131 CD2 HIS A 11 -2.064 -10.015 -6.540 1.00 0.00 C flip ATOM 132 CE1 HIS A 11 -3.572 -10.305 -5.046 1.00 0.00 C flip ATOM 133 NE2 HIS A 11 -2.973 -10.859 -6.085 1.00 0.00 N flip ATOM 0 H HIS A 11 -3.133 -6.323 -7.387 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.934 -6.215 -4.680 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.817 -7.744 -7.050 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.282 -7.809 -5.383 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.414 -10.193 -7.384 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.361 -10.756 -4.463 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.177 -11.781 -6.470 1.00 0.00 H new ATOM 141 N CYS A 12 -0.276 -4.516 -5.379 1.00 0.00 N ATOM 142 CA CYS A 12 0.605 -3.419 -5.758 1.00 0.00 C ATOM 143 C CYS A 12 1.651 -3.884 -6.768 1.00 0.00 C ATOM 144 O CYS A 12 1.799 -5.080 -7.016 1.00 0.00 O ATOM 145 CB CYS A 12 1.296 -2.842 -4.521 1.00 0.00 C ATOM 146 SG CYS A 12 1.738 -1.080 -4.669 1.00 0.00 S ATOM 0 H CYS A 12 -0.343 -4.675 -4.374 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.003 -2.642 -6.223 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.641 -2.970 -3.659 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.200 -3.417 -4.322 1.00 0.00 H new ATOM 151 N ARG A 13 2.373 -2.929 -7.346 1.00 0.00 N ATOM 152 CA ARG A 13 3.404 -3.241 -8.328 1.00 0.00 C ATOM 153 C ARG A 13 4.796 -3.034 -7.740 1.00 0.00 C ATOM 154 O ARG A 13 5.676 -3.883 -7.887 1.00 0.00 O ATOM 155 CB ARG A 13 3.230 -2.370 -9.574 1.00 0.00 C ATOM 156 CG ARG A 13 3.209 -0.879 -9.277 1.00 0.00 C ATOM 157 CD ARG A 13 2.910 -0.066 -10.527 1.00 0.00 C ATOM 158 NE ARG A 13 4.079 0.056 -11.393 1.00 0.00 N ATOM 159 CZ ARG A 13 4.064 0.683 -12.564 1.00 0.00 C ATOM 160 NH1 ARG A 13 2.946 1.242 -13.006 1.00 0.00 N ATOM 161 NH2 ARG A 13 5.169 0.752 -13.295 1.00 0.00 N ATOM 0 H ARG A 13 2.263 -1.934 -7.151 1.00 0.00 H new ATOM 0 HA ARG A 13 3.299 -4.289 -8.607 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.041 -2.582 -10.271 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.301 -2.646 -10.073 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.457 -0.669 -8.517 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.172 -0.575 -8.866 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.097 -0.537 -11.080 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.567 0.928 -10.240 1.00 0.00 H new ATOM 0 HE ARG A 13 4.955 -0.363 -11.082 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.095 1.191 -12.447 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.937 1.723 -13.906 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.031 0.323 -12.958 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.156 1.234 -14.194 1.00 0.00 H new ATOM 175 N PHE A 14 4.989 -1.900 -7.074 1.00 0.00 N ATOM 176 CA PHE A 14 6.275 -1.581 -6.465 1.00 0.00 C ATOM 177 C PHE A 14 6.591 -2.544 -5.325 1.00 0.00 C ATOM 178 O PHE A 14 7.543 -3.321 -5.399 1.00 0.00 O ATOM 179 CB PHE A 14 6.274 -0.142 -5.946 1.00 0.00 C ATOM 180 CG PHE A 14 5.941 0.876 -7.000 1.00 0.00 C ATOM 181 CD1 PHE A 14 6.933 1.398 -7.815 1.00 0.00 C ATOM 182 CD2 PHE A 14 4.637 1.309 -7.176 1.00 0.00 C ATOM 183 CE1 PHE A 14 6.630 2.334 -8.785 1.00 0.00 C ATOM 184 CE2 PHE A 14 4.328 2.245 -8.145 1.00 0.00 C ATOM 185 CZ PHE A 14 5.325 2.758 -8.951 1.00 0.00 C ATOM 0 H PHE A 14 4.271 -1.187 -6.942 1.00 0.00 H new ATOM 0 HA PHE A 14 7.046 -1.684 -7.229 1.00 0.00 H new ATOM 0 HB2 PHE A 14 5.554 -0.059 -5.132 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.255 0.086 -5.529 1.00 0.00 H new ATOM 0 HD1 PHE A 14 7.954 1.069 -7.690 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.853 0.911 -6.549 1.00 0.00 H new ATOM 0 HE1 PHE A 14 7.412 2.734 -9.413 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.307 2.575 -8.272 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.086 3.489 -9.709 1.00 0.00 H new ATOM 195 N CYS A 15 5.785 -2.488 -4.270 1.00 0.00 N ATOM 196 CA CYS A 15 5.977 -3.353 -3.113 1.00 0.00 C ATOM 197 C CYS A 15 5.387 -4.738 -3.365 1.00 0.00 C ATOM 198 O CYS A 15 5.760 -5.713 -2.712 1.00 0.00 O ATOM 199 CB CYS A 15 5.333 -2.731 -1.872 1.00 0.00 C ATOM 200 SG CYS A 15 3.521 -2.572 -1.974 1.00 0.00 S ATOM 0 H CYS A 15 4.992 -1.852 -4.193 1.00 0.00 H new ATOM 0 HA CYS A 15 7.049 -3.459 -2.944 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.585 -3.338 -1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.765 -1.744 -1.708 1.00 0.00 H new ATOM 205 N LYS A 16 4.463 -4.817 -4.317 1.00 0.00 N ATOM 206 CA LYS A 16 3.821 -6.080 -4.658 1.00 0.00 C ATOM 207 C LYS A 16 3.117 -6.678 -3.444 1.00 0.00 C ATOM 208 O LYS A 16 3.257 -7.866 -3.154 1.00 0.00 O ATOM 209 CB LYS A 16 4.854 -7.071 -5.200 1.00 0.00 C ATOM 210 CG LYS A 16 5.174 -6.872 -6.672 1.00 0.00 C ATOM 211 CD LYS A 16 4.158 -7.567 -7.562 1.00 0.00 C ATOM 212 CE LYS A 16 4.666 -7.700 -8.989 1.00 0.00 C ATOM 213 NZ LYS A 16 3.761 -8.536 -9.825 1.00 0.00 N ATOM 0 H LYS A 16 4.142 -4.020 -4.866 1.00 0.00 H new ATOM 0 HA LYS A 16 3.075 -5.883 -5.428 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.773 -6.978 -4.621 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.485 -8.086 -5.051 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.191 -5.806 -6.901 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.170 -7.259 -6.884 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.936 -8.556 -7.160 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.224 -7.005 -7.558 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.760 -6.710 -9.435 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.663 -8.141 -8.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.143 -8.602 -10.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.691 -9.489 -9.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.816 -8.102 -9.855 1.00 0.00 H new ATOM 227 N LYS A 17 2.357 -5.848 -2.738 1.00 0.00 N ATOM 228 CA LYS A 17 1.627 -6.294 -1.557 1.00 0.00 C ATOM 229 C LYS A 17 0.232 -6.782 -1.932 1.00 0.00 C ATOM 230 O LYS A 17 -0.176 -6.700 -3.091 1.00 0.00 O ATOM 231 CB LYS A 17 1.525 -5.158 -0.537 1.00 0.00 C ATOM 232 CG LYS A 17 2.676 -5.124 0.454 1.00 0.00 C ATOM 233 CD LYS A 17 2.817 -3.756 1.099 1.00 0.00 C ATOM 234 CE LYS A 17 1.949 -3.633 2.342 1.00 0.00 C ATOM 235 NZ LYS A 17 2.469 -4.461 3.465 1.00 0.00 N ATOM 0 H LYS A 17 2.230 -4.861 -2.963 1.00 0.00 H new ATOM 0 HA LYS A 17 2.176 -7.125 -1.113 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.486 -4.207 -1.068 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.588 -5.256 0.011 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.515 -5.876 1.226 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.604 -5.384 -0.056 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.860 -3.583 1.364 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.538 -2.984 0.382 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.903 -2.589 2.651 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.930 -3.940 2.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.081 -4.110 4.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.183 -5.451 3.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.507 -4.401 3.489 1.00 0.00 H new ATOM 249 N LYS A 18 -0.497 -7.290 -0.944 1.00 0.00 N ATOM 250 CA LYS A 18 -1.849 -7.789 -1.168 1.00 0.00 C ATOM 251 C LYS A 18 -2.870 -6.964 -0.391 1.00 0.00 C ATOM 252 O LYS A 18 -2.721 -6.747 0.811 1.00 0.00 O ATOM 253 CB LYS A 18 -1.946 -9.260 -0.756 1.00 0.00 C ATOM 254 CG LYS A 18 -1.136 -10.194 -1.639 1.00 0.00 C ATOM 255 CD LYS A 18 -1.263 -11.639 -1.187 1.00 0.00 C ATOM 256 CE LYS A 18 -0.377 -11.927 0.016 1.00 0.00 C ATOM 257 NZ LYS A 18 1.067 -11.935 -0.348 1.00 0.00 N ATOM 0 H LYS A 18 -0.174 -7.367 0.020 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.071 -7.700 -2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.607 -9.363 0.275 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.992 -9.567 -0.780 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.474 -10.104 -2.671 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.088 -9.897 -1.619 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.302 -11.852 -0.935 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.991 -12.303 -2.008 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.553 -11.175 0.785 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.649 -12.892 0.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.614 -12.392 0.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.198 -12.461 -1.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.399 -10.957 -0.473 1.00 0.00 H new ATOM 271 N TYR A 19 -3.906 -6.508 -1.086 1.00 0.00 N ATOM 272 CA TYR A 19 -4.951 -5.706 -0.461 1.00 0.00 C ATOM 273 C TYR A 19 -6.331 -6.292 -0.745 1.00 0.00 C ATOM 274 O TYR A 19 -6.481 -7.176 -1.589 1.00 0.00 O ATOM 275 CB TYR A 19 -4.885 -4.263 -0.963 1.00 0.00 C ATOM 276 CG TYR A 19 -3.996 -3.371 -0.126 1.00 0.00 C ATOM 277 CD1 TYR A 19 -4.470 -2.782 1.040 1.00 0.00 C ATOM 278 CD2 TYR A 19 -2.683 -3.115 -0.502 1.00 0.00 C ATOM 279 CE1 TYR A 19 -3.662 -1.966 1.808 1.00 0.00 C ATOM 280 CE2 TYR A 19 -1.868 -2.302 0.261 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.362 -1.729 1.414 1.00 0.00 C ATOM 282 OH TYR A 19 -1.553 -0.917 2.175 1.00 0.00 O ATOM 0 H TYR A 19 -4.045 -6.680 -2.082 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.786 -5.717 0.616 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.523 -4.261 -1.991 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.892 -3.846 -0.979 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.488 -2.965 1.351 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.293 -3.559 -1.406 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.046 -1.516 2.712 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.849 -2.116 -0.044 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.957 -0.407 1.588 1.00 0.00 H new ATOM 292 N SER A 20 -7.337 -5.792 -0.034 1.00 0.00 N ATOM 293 CA SER A 20 -8.705 -6.267 -0.206 1.00 0.00 C ATOM 294 C SER A 20 -9.319 -5.704 -1.484 1.00 0.00 C ATOM 295 O SER A 20 -9.746 -6.452 -2.363 1.00 0.00 O ATOM 296 CB SER A 20 -9.559 -5.874 1.000 1.00 0.00 C ATOM 297 OG SER A 20 -9.510 -6.871 2.006 1.00 0.00 O ATOM 0 H SER A 20 -7.230 -5.058 0.666 1.00 0.00 H new ATOM 0 HA SER A 20 -8.679 -7.354 -0.285 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.206 -4.926 1.406 1.00 0.00 H new ATOM 0 HB3 SER A 20 -10.591 -5.722 0.685 1.00 0.00 H new ATOM 0 HG SER A 20 -10.063 -6.595 2.767 1.00 0.00 H new ATOM 303 N ASP A 21 -9.359 -4.379 -1.579 1.00 0.00 N ATOM 304 CA ASP A 21 -9.920 -3.713 -2.749 1.00 0.00 C ATOM 305 C ASP A 21 -8.852 -2.901 -3.475 1.00 0.00 C ATOM 306 O ASP A 21 -7.746 -2.715 -2.968 1.00 0.00 O ATOM 307 CB ASP A 21 -11.079 -2.804 -2.339 1.00 0.00 C ATOM 308 CG ASP A 21 -10.816 -2.087 -1.029 1.00 0.00 C ATOM 309 OD1 ASP A 21 -9.933 -1.205 -1.003 1.00 0.00 O ATOM 310 OD2 ASP A 21 -11.494 -2.408 -0.030 1.00 0.00 O ATOM 0 H ASP A 21 -9.010 -3.745 -0.860 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.293 -4.479 -3.429 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -11.255 -2.068 -3.124 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.989 -3.398 -2.249 1.00 0.00 H new ATOM 315 N VAL A 22 -9.191 -2.419 -4.667 1.00 0.00 N ATOM 316 CA VAL A 22 -8.262 -1.626 -5.464 1.00 0.00 C ATOM 317 C VAL A 22 -8.238 -0.175 -4.997 1.00 0.00 C ATOM 318 O VAL A 22 -7.205 0.492 -5.058 1.00 0.00 O ATOM 319 CB VAL A 22 -8.628 -1.667 -6.959 1.00 0.00 C ATOM 320 CG1 VAL A 22 -9.900 -0.875 -7.220 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.478 -1.139 -7.803 1.00 0.00 C ATOM 0 H VAL A 22 -10.102 -2.564 -5.102 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.274 -2.065 -5.328 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.810 -2.704 -7.242 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.142 -0.916 -8.282 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.720 -1.304 -6.644 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.750 0.163 -6.922 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.754 -1.175 -8.857 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.262 -0.109 -7.520 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.593 -1.754 -7.638 1.00 0.00 H new ATOM 331 N LYS A 23 -9.383 0.309 -4.530 1.00 0.00 N ATOM 332 CA LYS A 23 -9.496 1.682 -4.050 1.00 0.00 C ATOM 333 C LYS A 23 -8.416 1.987 -3.017 1.00 0.00 C ATOM 334 O LYS A 23 -7.736 3.008 -3.099 1.00 0.00 O ATOM 335 CB LYS A 23 -10.880 1.920 -3.443 1.00 0.00 C ATOM 336 CG LYS A 23 -12.021 1.678 -4.416 1.00 0.00 C ATOM 337 CD LYS A 23 -12.340 2.926 -5.223 1.00 0.00 C ATOM 338 CE LYS A 23 -13.185 3.905 -4.422 1.00 0.00 C ATOM 339 NZ LYS A 23 -14.530 3.350 -4.108 1.00 0.00 N ATOM 0 H LYS A 23 -10.248 -0.229 -4.473 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.360 2.350 -4.900 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.006 1.267 -2.579 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.936 2.946 -3.078 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.758 0.864 -5.092 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.908 1.362 -3.867 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.413 3.410 -5.529 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.870 2.647 -6.134 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.670 4.155 -3.494 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.297 4.832 -4.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.193 4.130 -3.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.870 2.788 -4.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.467 2.744 -3.265 1.00 0.00 H new ATOM 353 N ASN A 24 -8.264 1.093 -2.045 1.00 0.00 N ATOM 354 CA ASN A 24 -7.266 1.267 -0.996 1.00 0.00 C ATOM 355 C ASN A 24 -5.855 1.170 -1.566 1.00 0.00 C ATOM 356 O ASN A 24 -4.980 1.968 -1.226 1.00 0.00 O ATOM 357 CB ASN A 24 -7.459 0.216 0.100 1.00 0.00 C ATOM 358 CG ASN A 24 -8.439 0.664 1.166 1.00 0.00 C ATOM 359 OD1 ASN A 24 -8.092 0.763 2.343 1.00 0.00 O ATOM 360 ND2 ASN A 24 -9.673 0.939 0.757 1.00 0.00 N ATOM 0 H ASN A 24 -8.819 0.241 -1.962 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.397 2.260 -0.565 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.814 -0.712 -0.349 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.497 -0.002 0.564 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.376 1.246 1.429 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.917 0.843 -0.229 1.00 0.00 H new ATOM 367 N LEU A 25 -5.640 0.189 -2.436 1.00 0.00 N ATOM 368 CA LEU A 25 -4.335 -0.012 -3.055 1.00 0.00 C ATOM 369 C LEU A 25 -3.830 1.278 -3.694 1.00 0.00 C ATOM 370 O LEU A 25 -2.775 1.794 -3.325 1.00 0.00 O ATOM 371 CB LEU A 25 -4.413 -1.119 -4.108 1.00 0.00 C ATOM 372 CG LEU A 25 -3.196 -1.262 -5.023 1.00 0.00 C ATOM 373 CD1 LEU A 25 -1.982 -1.719 -4.230 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.493 -2.234 -6.156 1.00 0.00 C ATOM 0 H LEU A 25 -6.353 -0.479 -2.728 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.633 -0.309 -2.276 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.572 -2.069 -3.597 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.291 -0.941 -4.729 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.974 -0.287 -5.456 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.126 -1.815 -4.898 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.757 -0.986 -3.455 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.191 -2.684 -3.768 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.616 -2.324 -6.797 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.741 -3.211 -5.741 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.335 -1.864 -6.742 1.00 0.00 H new ATOM 386 N ILE A 26 -4.592 1.795 -4.652 1.00 0.00 N ATOM 387 CA ILE A 26 -4.224 3.026 -5.339 1.00 0.00 C ATOM 388 C ILE A 26 -3.733 4.081 -4.353 1.00 0.00 C ATOM 389 O ILE A 26 -2.627 4.605 -4.487 1.00 0.00 O ATOM 390 CB ILE A 26 -5.409 3.600 -6.139 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.814 2.636 -7.256 1.00 0.00 C ATOM 392 CG2 ILE A 26 -5.049 4.963 -6.714 1.00 0.00 C ATOM 393 CD1 ILE A 26 -7.100 3.022 -7.952 1.00 0.00 C ATOM 0 H ILE A 26 -5.468 1.380 -4.970 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.418 2.773 -6.028 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.257 3.723 -5.465 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.012 2.589 -7.993 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.923 1.635 -6.839 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.896 5.356 -7.277 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.804 5.647 -5.902 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.189 4.863 -7.376 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.325 2.294 -8.731 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.914 3.041 -7.228 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.989 4.010 -8.399 1.00 0.00 H new ATOM 405 N LYS A 27 -4.562 4.386 -3.361 1.00 0.00 N ATOM 406 CA LYS A 27 -4.212 5.376 -2.349 1.00 0.00 C ATOM 407 C LYS A 27 -2.890 5.021 -1.675 1.00 0.00 C ATOM 408 O LYS A 27 -2.039 5.885 -1.462 1.00 0.00 O ATOM 409 CB LYS A 27 -5.321 5.476 -1.299 1.00 0.00 C ATOM 410 CG LYS A 27 -5.056 6.523 -0.231 1.00 0.00 C ATOM 411 CD LYS A 27 -6.341 6.964 0.450 1.00 0.00 C ATOM 412 CE LYS A 27 -6.061 7.651 1.777 1.00 0.00 C ATOM 413 NZ LYS A 27 -7.315 7.951 2.522 1.00 0.00 N ATOM 0 H LYS A 27 -5.481 3.962 -3.236 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.100 6.341 -2.844 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.262 5.708 -1.798 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.445 4.505 -0.820 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.369 6.119 0.513 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.567 7.387 -0.681 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.886 7.644 -0.205 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.982 6.098 0.616 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.420 7.015 2.387 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.514 8.577 1.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.081 8.419 3.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.916 8.579 1.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.824 7.065 2.715 1.00 0.00 H new ATOM 427 N HIS A 28 -2.724 3.745 -1.343 1.00 0.00 N ATOM 428 CA HIS A 28 -1.504 3.276 -0.695 1.00 0.00 C ATOM 429 C HIS A 28 -0.275 3.645 -1.520 1.00 0.00 C ATOM 430 O HIS A 28 0.646 4.294 -1.023 1.00 0.00 O ATOM 431 CB HIS A 28 -1.560 1.762 -0.491 1.00 0.00 C ATOM 432 CG HIS A 28 -0.220 1.098 -0.565 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.688 1.116 0.473 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.365 0.392 -1.561 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.773 0.452 0.118 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.602 0.002 -1.112 1.00 0.00 N ATOM 0 H HIS A 28 -3.418 3.017 -1.512 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.427 3.763 0.277 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.008 1.551 0.480 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.215 1.326 -1.246 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.544 1.571 1.374 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.062 0.176 -2.529 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.651 0.302 0.729 1.00 0.00 H new ATOM 444 N ILE A 29 -0.267 3.227 -2.781 1.00 0.00 N ATOM 445 CA ILE A 29 0.849 3.514 -3.674 1.00 0.00 C ATOM 446 C ILE A 29 1.423 4.901 -3.407 1.00 0.00 C ATOM 447 O ILE A 29 2.549 5.036 -2.928 1.00 0.00 O ATOM 448 CB ILE A 29 0.426 3.420 -5.151 1.00 0.00 C ATOM 449 CG1 ILE A 29 -0.022 1.997 -5.488 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.570 3.850 -6.058 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.660 1.870 -6.854 1.00 0.00 C ATOM 0 H ILE A 29 -1.021 2.688 -3.208 1.00 0.00 H new ATOM 0 HA ILE A 29 1.614 2.763 -3.476 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.415 4.093 -5.315 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.840 1.332 -5.436 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.731 1.660 -4.732 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.256 3.778 -7.099 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.846 4.880 -5.832 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.429 3.200 -5.893 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.952 0.834 -7.024 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.542 2.509 -6.905 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.054 2.176 -7.619 1.00 0.00 H new ATOM 463 N ARG A 30 0.641 5.929 -3.719 1.00 0.00 N ATOM 464 CA ARG A 30 1.071 7.307 -3.513 1.00 0.00 C ATOM 465 C ARG A 30 1.314 7.584 -2.033 1.00 0.00 C ATOM 466 O ARG A 30 1.992 8.548 -1.675 1.00 0.00 O ATOM 467 CB ARG A 30 0.024 8.278 -4.061 1.00 0.00 C ATOM 468 CG ARG A 30 -0.035 8.318 -5.579 1.00 0.00 C ATOM 469 CD ARG A 30 -1.335 8.936 -6.069 1.00 0.00 C ATOM 470 NE ARG A 30 -1.514 8.764 -7.509 1.00 0.00 N ATOM 471 CZ ARG A 30 -2.700 8.765 -8.107 1.00 0.00 C ATOM 472 NH1 ARG A 30 -3.806 8.930 -7.394 1.00 0.00 N ATOM 473 NH2 ARG A 30 -2.782 8.602 -9.421 1.00 0.00 N ATOM 0 H ARG A 30 -0.294 5.834 -4.115 1.00 0.00 H new ATOM 0 HA ARG A 30 2.008 7.454 -4.051 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.956 7.998 -3.675 1.00 0.00 H new ATOM 0 HB3 ARG A 30 0.239 9.279 -3.688 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.809 8.891 -5.962 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.061 7.307 -5.975 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.174 8.481 -5.542 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.345 9.999 -5.827 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.683 8.636 -8.086 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.747 9.057 -6.384 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.715 8.930 -7.856 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.934 8.476 -9.973 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.693 8.603 -9.879 1.00 0.00 H new ATOM 487 N ASP A 31 0.755 6.735 -1.177 1.00 0.00 N ATOM 488 CA ASP A 31 0.911 6.889 0.264 1.00 0.00 C ATOM 489 C ASP A 31 2.370 6.715 0.675 1.00 0.00 C ATOM 490 O ASP A 31 2.905 7.507 1.449 1.00 0.00 O ATOM 491 CB ASP A 31 0.036 5.876 1.004 1.00 0.00 C ATOM 492 CG ASP A 31 -0.347 6.347 2.393 1.00 0.00 C ATOM 493 OD1 ASP A 31 -0.722 7.530 2.536 1.00 0.00 O ATOM 494 OD2 ASP A 31 -0.271 5.534 3.338 1.00 0.00 O ATOM 0 H ASP A 31 0.190 5.933 -1.457 1.00 0.00 H new ATOM 0 HA ASP A 31 0.594 7.897 0.533 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.868 5.690 0.425 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.568 4.927 1.079 1.00 0.00 H new ATOM 499 N MET A 32 3.006 5.672 0.151 1.00 0.00 N ATOM 500 CA MET A 32 4.403 5.394 0.464 1.00 0.00 C ATOM 501 C MET A 32 5.287 5.607 -0.761 1.00 0.00 C ATOM 502 O MET A 32 6.314 6.282 -0.688 1.00 0.00 O ATOM 503 CB MET A 32 4.558 3.961 0.976 1.00 0.00 C ATOM 504 CG MET A 32 3.801 3.692 2.267 1.00 0.00 C ATOM 505 SD MET A 32 4.731 4.179 3.732 1.00 0.00 S ATOM 506 CE MET A 32 6.074 2.995 3.690 1.00 0.00 C ATOM 0 H MET A 32 2.577 5.006 -0.492 1.00 0.00 H new ATOM 0 HA MET A 32 4.719 6.087 1.244 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.209 3.270 0.209 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.616 3.753 1.135 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.854 4.231 2.247 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.562 2.630 2.329 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.478 2.868 4.694 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.704 2.037 3.324 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.859 3.358 3.026 1.00 0.00 H new ATOM 516 N HIS A 33 4.881 5.027 -1.886 1.00 0.00 N ATOM 517 CA HIS A 33 5.636 5.153 -3.128 1.00 0.00 C ATOM 518 C HIS A 33 5.673 6.605 -3.595 1.00 0.00 C ATOM 519 O HIS A 33 6.719 7.109 -4.005 1.00 0.00 O ATOM 520 CB HIS A 33 5.023 4.270 -4.215 1.00 0.00 C ATOM 521 CG HIS A 33 4.857 2.840 -3.802 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.748 2.187 -2.976 1.00 0.00 N ATOM 523 CD2 HIS A 33 3.895 1.937 -4.104 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.342 0.944 -2.790 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.219 0.767 -3.463 1.00 0.00 N ATOM 0 H HIS A 33 4.033 4.465 -1.963 1.00 0.00 H new ATOM 0 HA HIS A 33 6.658 4.824 -2.939 1.00 0.00 H new ATOM 0 HB2 HIS A 33 4.050 4.674 -4.494 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.653 4.312 -5.104 1.00 0.00 H new ATOM 0 HD1 HIS A 33 6.589 2.600 -2.572 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.033 2.106 -4.732 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.843 0.199 -2.190 1.00 0.00 H new ATOM 533 N ASP A 34 4.525 7.271 -3.532 1.00 0.00 N ATOM 534 CA ASP A 34 4.426 8.665 -3.949 1.00 0.00 C ATOM 535 C ASP A 34 5.250 8.915 -5.208 1.00 0.00 C ATOM 536 O ASP A 34 6.113 9.792 -5.250 1.00 0.00 O ATOM 537 CB ASP A 34 4.895 9.590 -2.825 1.00 0.00 C ATOM 538 CG ASP A 34 4.596 11.048 -3.113 1.00 0.00 C ATOM 539 OD1 ASP A 34 3.410 11.382 -3.316 1.00 0.00 O ATOM 540 OD2 ASP A 34 5.548 11.856 -3.137 1.00 0.00 O ATOM 0 H ASP A 34 3.650 6.868 -3.196 1.00 0.00 H new ATOM 0 HA ASP A 34 3.381 8.879 -4.172 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.410 9.300 -1.893 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.968 9.464 -2.678 1.00 0.00 H new ATOM 545 N PRO A 35 4.979 8.127 -6.259 1.00 0.00 N ATOM 546 CA PRO A 35 5.685 8.244 -7.539 1.00 0.00 C ATOM 547 C PRO A 35 5.328 9.526 -8.283 1.00 0.00 C ATOM 548 O PRO A 35 4.300 9.597 -8.957 1.00 0.00 O ATOM 549 CB PRO A 35 5.205 7.020 -8.322 1.00 0.00 C ATOM 550 CG PRO A 35 3.876 6.692 -7.735 1.00 0.00 C ATOM 551 CD PRO A 35 3.963 7.062 -6.280 1.00 0.00 C ATOM 0 HA PRO A 35 6.766 8.285 -7.406 1.00 0.00 H new ATOM 0 HB2 PRO A 35 5.124 7.238 -9.387 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.900 6.187 -8.219 1.00 0.00 H new ATOM 0 HG2 PRO A 35 3.082 7.249 -8.232 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.647 5.633 -7.855 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.005 7.413 -5.897 1.00 0.00 H new ATOM 0 HD3 PRO A 35 4.260 6.212 -5.666 1.00 0.00 H new ATOM 559 N GLN A 36 6.182 10.537 -8.157 1.00 0.00 N ATOM 560 CA GLN A 36 5.954 11.816 -8.818 1.00 0.00 C ATOM 561 C GLN A 36 6.106 11.682 -10.330 1.00 0.00 C ATOM 562 O GLN A 36 5.309 12.226 -11.094 1.00 0.00 O ATOM 563 CB GLN A 36 6.929 12.869 -8.287 1.00 0.00 C ATOM 564 CG GLN A 36 6.411 14.293 -8.408 1.00 0.00 C ATOM 565 CD GLN A 36 7.340 15.307 -7.769 1.00 0.00 C ATOM 566 OE1 GLN A 36 8.253 14.948 -7.026 1.00 0.00 O ATOM 567 NE2 GLN A 36 7.110 16.583 -8.056 1.00 0.00 N ATOM 0 H GLN A 36 7.038 10.495 -7.603 1.00 0.00 H new ATOM 0 HA GLN A 36 4.934 12.132 -8.600 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.145 12.657 -7.240 1.00 0.00 H new ATOM 0 HB3 GLN A 36 7.871 12.786 -8.829 1.00 0.00 H new ATOM 0 HG2 GLN A 36 6.279 14.540 -9.462 1.00 0.00 H new ATOM 0 HG3 GLN A 36 5.429 14.360 -7.940 1.00 0.00 H new ATOM 0 HE21 GLN A 36 6.341 16.835 -8.677 1.00 0.00 H new ATOM 0 HE22 GLN A 36 7.702 17.311 -7.655 1.00 0.00 H new ATOM 576 N ASP A 37 7.133 10.955 -10.754 1.00 0.00 N ATOM 577 CA ASP A 37 7.389 10.748 -12.175 1.00 0.00 C ATOM 578 C ASP A 37 6.574 9.574 -12.709 1.00 0.00 C ATOM 579 O ASP A 37 6.418 8.580 -12.002 1.00 0.00 O ATOM 580 CB ASP A 37 8.879 10.503 -12.416 1.00 0.00 C ATOM 581 CG ASP A 37 9.521 9.697 -11.304 1.00 0.00 C ATOM 582 OD1 ASP A 37 9.517 8.452 -11.396 1.00 0.00 O ATOM 583 OD2 ASP A 37 10.026 10.312 -10.341 1.00 0.00 O ATOM 0 H ASP A 37 7.802 10.499 -10.134 1.00 0.00 H new ATOM 0 HA ASP A 37 7.086 11.649 -12.709 1.00 0.00 H new ATOM 0 HB2 ASP A 37 9.009 9.979 -13.363 1.00 0.00 H new ATOM 0 HB3 ASP A 37 9.391 11.461 -12.509 1.00 0.00 H new TER 588 ASP A 37 HETATM 589 ZN ZN A 181 2.758 -0.524 -2.766 1.00 0.00 ZN