USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 276 hydrogens (6 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.635 (180deg=-0.635) USER MOD Single : A 3 THR OG1 : rot -74:sc= 0.0177 USER MOD Single : A 6 LYS NZ :NH3+ -164:sc=-0.00862 (180deg=-0.322) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN :FLIP amide:sc= -2.11 F(o=-2.7,f=-2.1) USER MOD Single : A 18 LYS NZ :NH3+ -146:sc= -1.73 (180deg=-2.29!) USER MOD Single : A 19 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 20 MET CE :methyl 159:sc= -0.143 (180deg=-0.769) USER MOD Single : A 23 LYS NZ :NH3+ 157:sc= -0.0935 (180deg=-0.645) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0.15) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 137:sc= -0.0783 (180deg=-0.878) USER MOD Single : A 30 ASN : amide:sc= -0.782 K(o=-0.78,f=-2.3) USER MOD Single : A 32 LYS NZ :NH3+ 135:sc= -2.37! (180deg=-2.74!) USER MOD Single : A 36 TYR OH : rot 180:sc= -2.44! USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 3.125 -0.572 1.493 1.00 1.00 N HETATM 2 CA PCA A 1 3.222 -0.412 0.016 1.00 1.00 C HETATM 3 CB PCA A 1 1.812 -0.732 -0.456 1.00 1.00 C HETATM 4 CG PCA A 1 1.349 -1.759 0.590 1.00 1.00 C HETATM 5 CD PCA A 1 2.107 -1.304 1.846 1.00 1.00 C HETATM 6 OE PCA A 1 1.790 -1.594 2.983 1.00 1.00 O HETATM 7 C PCA A 1 3.696 0.995 -0.325 1.00 1.00 C HETATM 8 O PCA A 1 3.876 1.815 0.541 1.00 1.00 O HETATM 0 H2 PCA A 1 2.801 -1.534 1.717 1.00 1.00 H new HETATM 0 HA PCA A 1 3.950 -1.059 -0.473 1.00 1.00 H new HETATM 0 HB2 PCA A 1 1.175 0.153 -0.468 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.803 -1.145 -1.465 1.00 1.00 H new HETATM 0 HG2 PCA A 1 0.269 -1.735 0.735 1.00 1.00 H new HETATM 0 HG3 PCA A 1 1.609 -2.778 0.304 1.00 1.00 H new ATOM 15 N PHE A 2 3.891 1.258 -1.590 1.00 1.00 N ATOM 16 CA PHE A 2 4.340 2.566 -2.063 1.00 1.00 C ATOM 17 C PHE A 2 3.097 3.349 -2.519 1.00 1.00 C ATOM 18 O PHE A 2 2.034 2.773 -2.635 1.00 1.00 O ATOM 19 CB PHE A 2 5.284 2.261 -3.185 1.00 1.00 C ATOM 20 CG PHE A 2 4.619 1.444 -4.318 1.00 1.00 C ATOM 21 CD1 PHE A 2 4.548 0.061 -4.260 1.00 1.00 C ATOM 22 CD2 PHE A 2 4.075 2.094 -5.411 1.00 1.00 C ATOM 23 CE1 PHE A 2 3.945 -0.644 -5.274 1.00 1.00 C ATOM 24 CE2 PHE A 2 3.472 1.380 -6.426 1.00 1.00 C ATOM 25 CZ PHE A 2 3.407 0.008 -6.358 1.00 1.00 C ATOM 0 H PHE A 2 3.746 0.576 -2.335 1.00 1.00 H new ATOM 0 HA PHE A 2 4.843 3.178 -1.314 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.670 3.195 -3.594 1.00 1.00 H new ATOM 0 HB3 PHE A 2 6.138 1.707 -2.796 1.00 1.00 H new ATOM 0 HD1 PHE A 2 4.968 -0.464 -3.415 1.00 1.00 H new ATOM 0 HD2 PHE A 2 4.123 3.171 -5.471 1.00 1.00 H new ATOM 0 HE1 PHE A 2 3.893 -1.721 -5.219 1.00 1.00 H new ATOM 0 HE2 PHE A 2 3.051 1.899 -7.274 1.00 1.00 H new ATOM 0 HZ PHE A 2 2.936 -0.554 -7.151 1.00 1.00 H new ATOM 35 N THR A 3 3.260 4.625 -2.765 1.00 1.00 N ATOM 36 CA THR A 3 2.096 5.460 -3.214 1.00 1.00 C ATOM 37 C THR A 3 2.387 6.265 -4.482 1.00 1.00 C ATOM 38 O THR A 3 3.475 6.249 -5.022 1.00 1.00 O ATOM 39 CB THR A 3 1.699 6.427 -2.082 1.00 1.00 C ATOM 40 OG1 THR A 3 2.875 7.190 -1.849 1.00 1.00 O ATOM 41 CG2 THR A 3 1.395 5.659 -0.774 1.00 1.00 C ATOM 0 H THR A 3 4.144 5.126 -2.676 1.00 1.00 H new ATOM 0 HA THR A 3 1.283 4.774 -3.449 1.00 1.00 H new ATOM 0 HB THR A 3 0.818 7.009 -2.354 1.00 1.00 H new ATOM 0 HG1 THR A 3 3.530 6.642 -1.368 1.00 1.00 H new ATOM 0 HG21 THR A 3 1.118 6.367 0.007 1.00 1.00 H new ATOM 0 HG22 THR A 3 0.572 4.964 -0.943 1.00 1.00 H new ATOM 0 HG23 THR A 3 2.280 5.104 -0.464 1.00 1.00 H new ATOM 49 N ASP A 4 1.351 6.948 -4.892 1.00 1.00 N ATOM 50 CA ASP A 4 1.304 7.810 -6.063 1.00 1.00 C ATOM 51 C ASP A 4 1.133 9.274 -5.612 1.00 1.00 C ATOM 52 O ASP A 4 1.173 10.176 -6.426 1.00 1.00 O ATOM 53 CB ASP A 4 0.133 7.319 -6.878 1.00 1.00 C ATOM 54 CG ASP A 4 -1.154 7.117 -6.053 1.00 1.00 C ATOM 55 OD1 ASP A 4 -1.213 6.150 -5.309 1.00 1.00 O ATOM 56 OD2 ASP A 4 -2.025 7.958 -6.216 1.00 1.00 O ATOM 0 H ASP A 4 0.461 6.922 -4.394 1.00 1.00 H new ATOM 0 HA ASP A 4 2.217 7.776 -6.658 1.00 1.00 H new ATOM 0 HB2 ASP A 4 -0.067 8.032 -7.678 1.00 1.00 H new ATOM 0 HB3 ASP A 4 0.402 6.375 -7.353 1.00 1.00 H new ATOM 61 N VAL A 5 0.943 9.455 -4.326 1.00 1.00 N ATOM 62 CA VAL A 5 0.759 10.820 -3.741 1.00 1.00 C ATOM 63 C VAL A 5 1.971 11.133 -2.858 1.00 1.00 C ATOM 64 O VAL A 5 2.477 10.278 -2.153 1.00 1.00 O ATOM 65 CB VAL A 5 -0.534 10.840 -2.904 1.00 1.00 C ATOM 66 CG1 VAL A 5 -0.757 12.241 -2.283 1.00 1.00 C ATOM 67 CG2 VAL A 5 -1.734 10.504 -3.809 1.00 1.00 C ATOM 0 H VAL A 5 0.907 8.697 -3.644 1.00 1.00 H new ATOM 0 HA VAL A 5 0.678 11.570 -4.528 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.442 10.103 -2.106 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.675 12.237 -1.695 1.00 1.00 H new ATOM 0 HG12 VAL A 5 0.085 12.492 -1.638 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.839 12.982 -3.078 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -2.650 10.518 -3.219 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -1.806 11.243 -4.607 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.597 9.513 -4.243 1.00 1.00 H new ATOM 77 N LYS A 6 2.392 12.369 -2.938 1.00 1.00 N ATOM 78 CA LYS A 6 3.565 12.841 -2.148 1.00 1.00 C ATOM 79 C LYS A 6 3.339 12.977 -0.632 1.00 1.00 C ATOM 80 O LYS A 6 2.218 12.931 -0.164 1.00 1.00 O ATOM 81 CB LYS A 6 4.018 14.200 -2.729 1.00 1.00 C ATOM 82 CG LYS A 6 2.885 15.246 -2.613 1.00 1.00 C ATOM 83 CD LYS A 6 3.374 16.586 -3.195 1.00 1.00 C ATOM 84 CE LYS A 6 2.263 17.640 -3.067 1.00 1.00 C ATOM 85 NZ LYS A 6 1.067 17.241 -3.865 1.00 1.00 N ATOM 0 H LYS A 6 1.964 13.082 -3.528 1.00 1.00 H new ATOM 0 HA LYS A 6 4.327 12.067 -2.242 1.00 1.00 H new ATOM 0 HB2 LYS A 6 4.902 14.553 -2.197 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.302 14.078 -3.774 1.00 1.00 H new ATOM 0 HG2 LYS A 6 2.001 14.903 -3.150 1.00 1.00 H new ATOM 0 HG3 LYS A 6 2.595 15.372 -1.570 1.00 1.00 H new ATOM 0 HD2 LYS A 6 4.268 16.919 -2.667 1.00 1.00 H new ATOM 0 HD3 LYS A 6 3.651 16.460 -4.242 1.00 1.00 H new ATOM 0 HE2 LYS A 6 1.985 17.758 -2.020 1.00 1.00 H new ATOM 0 HE3 LYS A 6 2.630 18.607 -3.411 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 0.444 18.064 -3.992 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 1.372 16.890 -4.795 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 0.550 16.490 -3.364 1.00 1.00 H new ATOM 99 N CYS A 7 4.433 13.139 0.071 1.00 1.00 N ATOM 100 CA CYS A 7 4.388 13.294 1.560 1.00 1.00 C ATOM 101 C CYS A 7 5.363 14.374 2.020 1.00 1.00 C ATOM 102 O CYS A 7 6.109 14.945 1.248 1.00 1.00 O ATOM 103 CB CYS A 7 4.769 11.973 2.263 1.00 1.00 C ATOM 104 SG CYS A 7 6.326 11.179 1.785 1.00 1.00 S ATOM 0 H CYS A 7 5.370 13.171 -0.330 1.00 1.00 H new ATOM 0 HA CYS A 7 3.368 13.574 1.824 1.00 1.00 H new ATOM 0 HB2 CYS A 7 4.806 12.163 3.336 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.963 11.259 2.093 1.00 1.00 H new ATOM 109 N THR A 8 5.289 14.592 3.304 1.00 1.00 N ATOM 110 CA THR A 8 6.101 15.560 4.034 1.00 1.00 C ATOM 111 C THR A 8 6.772 14.762 5.156 1.00 1.00 C ATOM 112 O THR A 8 7.967 14.844 5.360 1.00 1.00 O ATOM 113 CB THR A 8 5.189 16.668 4.600 1.00 1.00 C ATOM 114 OG1 THR A 8 4.569 17.238 3.455 1.00 1.00 O ATOM 115 CG2 THR A 8 6.021 17.809 5.223 1.00 1.00 C ATOM 0 H THR A 8 4.639 14.086 3.906 1.00 1.00 H new ATOM 0 HA THR A 8 6.845 16.049 3.405 1.00 1.00 H new ATOM 0 HB THR A 8 4.513 16.257 5.349 1.00 1.00 H new ATOM 0 HG1 THR A 8 3.965 17.958 3.734 1.00 1.00 H new ATOM 0 HG21 THR A 8 5.352 18.576 5.614 1.00 1.00 H new ATOM 0 HG22 THR A 8 6.632 17.413 6.034 1.00 1.00 H new ATOM 0 HG23 THR A 8 6.668 18.245 4.462 1.00 1.00 H new ATOM 123 N GLY A 9 5.945 14.012 5.846 1.00 1.00 N ATOM 124 CA GLY A 9 6.416 13.162 6.980 1.00 1.00 C ATOM 125 C GLY A 9 5.544 11.908 7.084 1.00 1.00 C ATOM 126 O GLY A 9 4.527 11.802 6.424 1.00 1.00 O ATOM 0 H GLY A 9 4.943 13.954 5.665 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.458 12.880 6.827 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.372 13.725 7.912 1.00 1.00 H new ATOM 130 N SER A 10 5.977 10.987 7.908 1.00 1.00 N ATOM 131 CA SER A 10 5.243 9.719 8.123 1.00 1.00 C ATOM 132 C SER A 10 3.765 9.996 8.451 1.00 1.00 C ATOM 133 O SER A 10 2.869 9.495 7.803 1.00 1.00 O ATOM 134 CB SER A 10 5.921 8.978 9.262 1.00 1.00 C ATOM 135 OG SER A 10 7.245 8.757 8.795 1.00 1.00 O ATOM 0 H SER A 10 6.835 11.072 8.453 1.00 1.00 H new ATOM 0 HA SER A 10 5.263 9.112 7.218 1.00 1.00 H new ATOM 0 HB2 SER A 10 5.915 9.567 10.179 1.00 1.00 H new ATOM 0 HB3 SER A 10 5.415 8.038 9.483 1.00 1.00 H new ATOM 0 HG SER A 10 7.758 8.279 9.480 1.00 1.00 H new ATOM 141 N LYS A 11 3.572 10.802 9.466 1.00 1.00 N ATOM 142 CA LYS A 11 2.241 11.213 9.954 1.00 1.00 C ATOM 143 C LYS A 11 1.311 11.707 8.832 1.00 1.00 C ATOM 144 O LYS A 11 0.134 11.412 8.841 1.00 1.00 O ATOM 145 CB LYS A 11 2.524 12.284 11.012 1.00 1.00 C ATOM 146 CG LYS A 11 1.281 12.442 11.837 1.00 1.00 C ATOM 147 CD LYS A 11 1.467 13.439 13.006 1.00 1.00 C ATOM 148 CE LYS A 11 1.782 14.855 12.489 1.00 1.00 C ATOM 149 NZ LYS A 11 1.870 15.804 13.635 1.00 1.00 N ATOM 0 H LYS A 11 4.340 11.209 10.000 1.00 1.00 H new ATOM 0 HA LYS A 11 1.693 10.370 10.374 1.00 1.00 H new ATOM 0 HB2 LYS A 11 3.366 11.990 11.639 1.00 1.00 H new ATOM 0 HB3 LYS A 11 2.793 13.229 10.539 1.00 1.00 H new ATOM 0 HG2 LYS A 11 0.466 12.784 11.199 1.00 1.00 H new ATOM 0 HG3 LYS A 11 0.988 11.471 12.235 1.00 1.00 H new ATOM 0 HD2 LYS A 11 0.562 13.464 13.613 1.00 1.00 H new ATOM 0 HD3 LYS A 11 2.275 13.098 13.653 1.00 1.00 H new ATOM 0 HE2 LYS A 11 2.722 14.850 11.937 1.00 1.00 H new ATOM 0 HE3 LYS A 11 1.006 15.179 11.795 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 2.083 16.758 13.280 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 0.963 15.818 14.144 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 2.625 15.499 14.281 1.00 1.00 H new ATOM 163 N GLN A 12 1.857 12.448 7.900 1.00 1.00 N ATOM 164 CA GLN A 12 1.075 12.986 6.764 1.00 1.00 C ATOM 165 C GLN A 12 0.670 11.863 5.799 1.00 1.00 C ATOM 166 O GLN A 12 -0.353 11.903 5.155 1.00 1.00 O ATOM 167 CB GLN A 12 1.946 13.994 6.103 1.00 1.00 C ATOM 168 CG GLN A 12 1.990 15.341 6.863 1.00 1.00 C ATOM 169 CD GLN A 12 2.686 15.163 8.218 1.00 1.00 C ATOM 170 OE1 GLN A 12 2.019 15.426 9.309 1.00 1.00 O flip ATOM 171 NE2 GLN A 12 3.839 14.784 8.298 1.00 1.00 N flip ATOM 0 H GLN A 12 2.844 12.705 7.887 1.00 1.00 H new ATOM 0 HA GLN A 12 0.144 13.443 7.099 1.00 1.00 H new ATOM 0 HB2 GLN A 12 2.957 13.595 6.021 1.00 1.00 H new ATOM 0 HB3 GLN A 12 1.588 14.167 5.088 1.00 1.00 H new ATOM 0 HG2 GLN A 12 2.520 16.085 6.269 1.00 1.00 H new ATOM 0 HG3 GLN A 12 0.977 15.716 7.013 1.00 1.00 H new ATOM 0 HE21 GLN A 12 4.368 14.576 7.451 1.00 1.00 H new ATOM 0 HE22 GLN A 12 4.277 14.674 9.212 1.00 1.00 H new ATOM 180 N CYS A 13 1.527 10.879 5.754 1.00 1.00 N ATOM 181 CA CYS A 13 1.302 9.706 4.870 1.00 1.00 C ATOM 182 C CYS A 13 0.262 8.729 5.431 1.00 1.00 C ATOM 183 O CYS A 13 -0.150 7.826 4.737 1.00 1.00 O ATOM 184 CB CYS A 13 2.644 9.018 4.674 1.00 1.00 C ATOM 185 SG CYS A 13 2.621 7.350 3.990 1.00 1.00 S ATOM 0 H CYS A 13 2.386 10.841 6.302 1.00 1.00 H new ATOM 0 HA CYS A 13 0.895 10.049 3.919 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.252 9.643 4.020 1.00 1.00 H new ATOM 0 HB3 CYS A 13 3.149 8.981 5.639 1.00 1.00 H new ATOM 190 N TRP A 14 -0.119 8.923 6.667 1.00 1.00 N ATOM 191 CA TRP A 14 -1.129 8.032 7.292 1.00 1.00 C ATOM 192 C TRP A 14 -2.502 8.231 6.591 1.00 1.00 C ATOM 193 O TRP A 14 -3.037 7.271 6.059 1.00 1.00 O ATOM 194 CB TRP A 14 -1.160 8.400 8.785 1.00 1.00 C ATOM 195 CG TRP A 14 -0.045 7.681 9.567 1.00 1.00 C ATOM 196 CD1 TRP A 14 1.176 7.355 9.079 1.00 1.00 C ATOM 197 CD2 TRP A 14 -0.128 7.275 10.855 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.761 6.771 10.105 1.00 1.00 N ATOM 199 CE2 TRP A 14 1.061 6.670 11.221 1.00 1.00 C ATOM 200 CE3 TRP A 14 -1.161 7.371 11.787 1.00 1.00 C ATOM 201 CZ2 TRP A 14 1.231 6.161 12.506 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -0.993 6.864 13.073 1.00 1.00 C ATOM 203 CH2 TRP A 14 0.200 6.259 13.433 1.00 1.00 C ATOM 0 H TRP A 14 0.231 9.667 7.271 1.00 1.00 H new ATOM 0 HA TRP A 14 -0.885 6.975 7.184 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -1.047 9.478 8.897 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -2.130 8.135 9.206 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.573 7.531 8.090 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.714 6.412 10.040 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -2.094 7.840 11.511 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.163 5.691 12.782 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -1.795 6.943 13.792 1.00 1.00 H new ATOM 0 HH2 TRP A 14 0.329 5.865 14.430 1.00 1.00 H new ATOM 214 N PRO A 15 -3.044 9.436 6.583 1.00 1.00 N ATOM 215 CA PRO A 15 -4.279 9.748 5.817 1.00 1.00 C ATOM 216 C PRO A 15 -4.039 9.532 4.323 1.00 1.00 C ATOM 217 O PRO A 15 -4.851 8.896 3.684 1.00 1.00 O ATOM 218 CB PRO A 15 -4.606 11.202 6.188 1.00 1.00 C ATOM 219 CG PRO A 15 -3.217 11.791 6.500 1.00 1.00 C ATOM 220 CD PRO A 15 -2.545 10.653 7.289 1.00 1.00 C ATOM 0 HA PRO A 15 -5.122 9.100 6.057 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -5.095 11.729 5.369 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.273 11.260 7.048 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -2.666 12.036 5.592 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.287 12.707 7.087 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -1.458 10.724 7.258 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -2.835 10.661 8.340 1.00 1.00 H new ATOM 228 N VAL A 16 -2.952 10.055 3.799 1.00 1.00 N ATOM 229 CA VAL A 16 -2.661 9.873 2.339 1.00 1.00 C ATOM 230 C VAL A 16 -2.750 8.389 1.959 1.00 1.00 C ATOM 231 O VAL A 16 -3.274 8.045 0.917 1.00 1.00 O ATOM 232 CB VAL A 16 -1.272 10.428 2.051 1.00 1.00 C ATOM 233 CG1 VAL A 16 -0.800 10.083 0.618 1.00 1.00 C ATOM 234 CG2 VAL A 16 -1.293 11.968 2.196 1.00 1.00 C ATOM 0 H VAL A 16 -2.259 10.596 4.316 1.00 1.00 H new ATOM 0 HA VAL A 16 -3.397 10.410 1.740 1.00 1.00 H new ATOM 0 HB VAL A 16 -0.584 9.975 2.765 1.00 1.00 H new ATOM 0 HG11 VAL A 16 0.195 10.497 0.453 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -0.767 9.000 0.497 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -1.495 10.508 -0.106 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -0.300 12.366 1.990 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -2.007 12.390 1.489 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -1.587 12.234 3.211 1.00 1.00 H new ATOM 244 N CYS A 17 -2.235 7.551 2.829 1.00 1.00 N ATOM 245 CA CYS A 17 -2.285 6.091 2.535 1.00 1.00 C ATOM 246 C CYS A 17 -3.739 5.635 2.653 1.00 1.00 C ATOM 247 O CYS A 17 -4.223 4.974 1.756 1.00 1.00 O ATOM 248 CB CYS A 17 -1.449 5.280 3.526 1.00 1.00 C ATOM 249 SG CYS A 17 -1.608 3.502 3.230 1.00 1.00 S ATOM 0 H CYS A 17 -1.792 7.811 3.710 1.00 1.00 H new ATOM 0 HA CYS A 17 -1.883 5.927 1.535 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.402 5.571 3.444 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -1.765 5.510 4.544 1.00 1.00 H new ATOM 254 N LYS A 18 -4.400 5.984 3.735 1.00 1.00 N ATOM 255 CA LYS A 18 -5.836 5.575 3.907 1.00 1.00 C ATOM 256 C LYS A 18 -6.616 5.888 2.616 1.00 1.00 C ATOM 257 O LYS A 18 -7.480 5.148 2.185 1.00 1.00 O ATOM 258 CB LYS A 18 -6.431 6.352 5.102 1.00 1.00 C ATOM 259 CG LYS A 18 -7.928 6.059 5.275 1.00 1.00 C ATOM 260 CD LYS A 18 -8.215 5.511 6.672 1.00 1.00 C ATOM 261 CE LYS A 18 -7.736 4.048 6.773 1.00 1.00 C ATOM 262 NZ LYS A 18 -8.105 3.486 8.102 1.00 1.00 N ATOM 0 H LYS A 18 -4.011 6.531 4.503 1.00 1.00 H new ATOM 0 HA LYS A 18 -5.906 4.505 4.103 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -5.899 6.082 6.014 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.284 7.421 4.952 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.503 6.971 5.112 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -8.252 5.339 4.523 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -7.710 6.120 7.422 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -9.283 5.568 6.882 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -8.186 3.453 5.979 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -6.656 3.999 6.635 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -7.371 2.817 8.412 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -8.185 4.257 8.795 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -9.016 2.990 8.028 1.00 1.00 H new ATOM 276 N GLN A 19 -6.253 7.007 2.052 1.00 1.00 N ATOM 277 CA GLN A 19 -6.891 7.488 0.788 1.00 1.00 C ATOM 278 C GLN A 19 -6.498 6.624 -0.418 1.00 1.00 C ATOM 279 O GLN A 19 -7.363 6.134 -1.120 1.00 1.00 O ATOM 280 CB GLN A 19 -6.468 8.951 0.551 1.00 1.00 C ATOM 281 CG GLN A 19 -7.054 9.851 1.659 1.00 1.00 C ATOM 282 CD GLN A 19 -6.403 11.236 1.578 1.00 1.00 C ATOM 283 OE1 GLN A 19 -5.689 11.657 2.586 1.00 1.00 O flip ATOM 284 NE2 GLN A 19 -6.533 11.945 0.598 1.00 1.00 N flip ATOM 0 H GLN A 19 -5.527 7.622 2.419 1.00 1.00 H new ATOM 0 HA GLN A 19 -7.973 7.415 0.895 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -5.381 9.028 0.544 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -6.817 9.287 -0.425 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -8.134 9.936 1.542 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -6.873 9.408 2.638 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -7.089 11.623 -0.194 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -6.086 12.861 0.568 1.00 1.00 H new ATOM 293 N MET A 20 -5.216 6.457 -0.638 1.00 1.00 N ATOM 294 CA MET A 20 -4.701 5.664 -1.761 1.00 1.00 C ATOM 295 C MET A 20 -4.922 4.143 -1.670 1.00 1.00 C ATOM 296 O MET A 20 -5.492 3.555 -2.568 1.00 1.00 O ATOM 297 CB MET A 20 -3.210 5.992 -1.880 1.00 1.00 C ATOM 298 CG MET A 20 -3.011 7.463 -2.297 1.00 1.00 C ATOM 299 SD MET A 20 -3.856 8.031 -3.796 1.00 1.00 S ATOM 300 CE MET A 20 -5.259 8.884 -3.030 1.00 1.00 C ATOM 0 H MET A 20 -4.488 6.862 -0.050 1.00 1.00 H new ATOM 0 HA MET A 20 -5.271 5.941 -2.648 1.00 1.00 H new ATOM 0 HB2 MET A 20 -2.714 5.808 -0.927 1.00 1.00 H new ATOM 0 HB3 MET A 20 -2.744 5.334 -2.614 1.00 1.00 H new ATOM 0 HG2 MET A 20 -3.335 8.094 -1.469 1.00 1.00 H new ATOM 0 HG3 MET A 20 -1.942 7.633 -2.428 1.00 1.00 H new ATOM 0 HE1 MET A 20 -5.680 9.600 -3.737 1.00 1.00 H new ATOM 0 HE2 MET A 20 -6.021 8.155 -2.754 1.00 1.00 H new ATOM 0 HE3 MET A 20 -4.921 9.411 -2.138 1.00 1.00 H new ATOM 310 N PHE A 21 -4.466 3.558 -0.592 1.00 1.00 N ATOM 311 CA PHE A 21 -4.604 2.085 -0.365 1.00 1.00 C ATOM 312 C PHE A 21 -5.719 1.743 0.625 1.00 1.00 C ATOM 313 O PHE A 21 -6.583 0.948 0.309 1.00 1.00 O ATOM 314 CB PHE A 21 -3.255 1.553 0.137 1.00 1.00 C ATOM 315 CG PHE A 21 -2.245 1.480 -1.010 1.00 1.00 C ATOM 316 CD1 PHE A 21 -1.767 2.626 -1.621 1.00 1.00 C ATOM 317 CD2 PHE A 21 -1.805 0.249 -1.466 1.00 1.00 C ATOM 318 CE1 PHE A 21 -0.871 2.544 -2.664 1.00 1.00 C ATOM 319 CE2 PHE A 21 -0.908 0.165 -2.509 1.00 1.00 C ATOM 320 CZ PHE A 21 -0.443 1.312 -3.110 1.00 1.00 C ATOM 0 H PHE A 21 -3.990 4.054 0.162 1.00 1.00 H new ATOM 0 HA PHE A 21 -4.882 1.611 -1.307 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -2.872 2.202 0.925 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.388 0.564 0.575 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -2.100 3.594 -1.277 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -2.168 -0.655 -1.000 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -0.504 3.445 -3.132 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -0.570 -0.801 -2.854 1.00 1.00 H new ATOM 0 HZ PHE A 21 0.257 1.247 -3.930 1.00 1.00 H new ATOM 330 N GLY A 22 -5.673 2.340 1.789 1.00 1.00 N ATOM 331 CA GLY A 22 -6.704 2.083 2.836 1.00 1.00 C ATOM 332 C GLY A 22 -6.108 1.681 4.185 1.00 1.00 C ATOM 333 O GLY A 22 -6.679 0.872 4.890 1.00 1.00 O ATOM 0 H GLY A 22 -4.950 3.007 2.061 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.310 2.979 2.967 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.372 1.294 2.492 1.00 1.00 H new ATOM 337 N LYS A 23 -4.975 2.260 4.500 1.00 1.00 N ATOM 338 CA LYS A 23 -4.287 1.971 5.789 1.00 1.00 C ATOM 339 C LYS A 23 -4.026 3.338 6.442 1.00 1.00 C ATOM 340 O LYS A 23 -3.524 4.225 5.776 1.00 1.00 O ATOM 341 CB LYS A 23 -2.941 1.246 5.541 1.00 1.00 C ATOM 342 CG LYS A 23 -3.167 -0.120 4.871 1.00 1.00 C ATOM 343 CD LYS A 23 -3.231 0.004 3.327 1.00 1.00 C ATOM 344 CE LYS A 23 -3.653 -1.334 2.715 1.00 1.00 C ATOM 345 NZ LYS A 23 -5.051 -1.662 3.121 1.00 1.00 N ATOM 0 H LYS A 23 -4.492 2.933 3.904 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.894 1.323 6.421 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.302 1.864 4.910 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -2.418 1.109 6.487 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.361 -0.800 5.149 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -4.095 -0.558 5.240 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.940 0.783 3.045 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.258 0.302 2.937 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.583 -1.285 1.628 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -2.976 -2.123 3.042 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.466 -2.322 2.433 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.045 -2.102 4.063 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.618 -0.790 3.150 1.00 1.00 H new ATOM 359 N PRO A 24 -4.352 3.502 7.704 1.00 1.00 N ATOM 360 CA PRO A 24 -4.232 4.812 8.394 1.00 1.00 C ATOM 361 C PRO A 24 -2.823 4.986 8.976 1.00 1.00 C ATOM 362 O PRO A 24 -2.602 5.859 9.789 1.00 1.00 O ATOM 363 CB PRO A 24 -5.319 4.745 9.442 1.00 1.00 C ATOM 364 CG PRO A 24 -5.186 3.267 9.921 1.00 1.00 C ATOM 365 CD PRO A 24 -4.900 2.459 8.621 1.00 1.00 C ATOM 0 HA PRO A 24 -4.358 5.679 7.745 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -5.155 5.456 10.251 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -6.305 4.956 9.027 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -4.378 3.155 10.643 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -6.099 2.924 10.408 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -4.185 1.654 8.793 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -5.805 2.002 8.220 1.00 1.00 H new ATOM 373 N ASN A 25 -1.916 4.148 8.539 1.00 1.00 N ATOM 374 CA ASN A 25 -0.520 4.183 8.997 1.00 1.00 C ATOM 375 C ASN A 25 0.353 4.437 7.784 1.00 1.00 C ATOM 376 O ASN A 25 -0.124 4.614 6.682 1.00 1.00 O ATOM 377 CB ASN A 25 -0.265 2.851 9.626 1.00 1.00 C ATOM 378 CG ASN A 25 -1.113 2.709 10.897 1.00 1.00 C ATOM 379 OD1 ASN A 25 -0.956 3.446 11.852 1.00 1.00 O ATOM 380 ND2 ASN A 25 -2.023 1.776 10.947 1.00 1.00 N ATOM 0 H ASN A 25 -2.109 3.416 7.855 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.306 4.968 9.723 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -0.508 2.054 8.924 1.00 1.00 H new ATOM 0 HB3 ASN A 25 0.793 2.749 9.869 1.00 1.00 H new ATOM 0 HD21 ASN A 25 -2.597 1.668 11.783 1.00 1.00 H new ATOM 0 HD22 ASN A 25 -2.160 1.154 10.150 1.00 1.00 H new ATOM 387 N GLY A 26 1.630 4.443 8.039 1.00 1.00 N ATOM 388 CA GLY A 26 2.601 4.677 6.936 1.00 1.00 C ATOM 389 C GLY A 26 3.775 5.578 7.300 1.00 1.00 C ATOM 390 O GLY A 26 3.846 6.164 8.360 1.00 1.00 O ATOM 0 H GLY A 26 2.043 4.297 8.960 1.00 1.00 H new ATOM 0 HA2 GLY A 26 2.989 3.715 6.602 1.00 1.00 H new ATOM 0 HA3 GLY A 26 2.071 5.117 6.091 1.00 1.00 H new ATOM 394 N LYS A 27 4.670 5.628 6.351 1.00 1.00 N ATOM 395 CA LYS A 27 5.923 6.440 6.458 1.00 1.00 C ATOM 396 C LYS A 27 6.115 7.302 5.215 1.00 1.00 C ATOM 397 O LYS A 27 5.319 7.233 4.305 1.00 1.00 O ATOM 398 CB LYS A 27 7.088 5.455 6.635 1.00 1.00 C ATOM 399 CG LYS A 27 7.177 5.048 8.087 1.00 1.00 C ATOM 400 CD LYS A 27 8.142 3.844 8.249 1.00 1.00 C ATOM 401 CE LYS A 27 9.607 4.300 8.100 1.00 1.00 C ATOM 402 NZ LYS A 27 10.520 3.135 8.277 1.00 1.00 N ATOM 0 H LYS A 27 4.582 5.120 5.471 1.00 1.00 H new ATOM 0 HA LYS A 27 5.871 7.121 7.307 1.00 1.00 H new ATOM 0 HB2 LYS A 27 6.936 4.577 6.007 1.00 1.00 H new ATOM 0 HB3 LYS A 27 8.022 5.917 6.316 1.00 1.00 H new ATOM 0 HG2 LYS A 27 7.528 5.888 8.687 1.00 1.00 H new ATOM 0 HG3 LYS A 27 6.187 4.783 8.459 1.00 1.00 H new ATOM 0 HD2 LYS A 27 7.996 3.383 9.226 1.00 1.00 H new ATOM 0 HD3 LYS A 27 7.914 3.085 7.501 1.00 1.00 H new ATOM 0 HE2 LYS A 27 9.760 4.747 7.118 1.00 1.00 H new ATOM 0 HE3 LYS A 27 9.835 5.068 8.839 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 11.506 3.448 8.175 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 10.382 2.727 9.223 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 10.309 2.416 7.556 1.00 1.00 H new ATOM 416 N CYS A 28 7.151 8.097 5.195 1.00 1.00 N ATOM 417 CA CYS A 28 7.419 8.959 4.021 1.00 1.00 C ATOM 418 C CYS A 28 8.755 8.506 3.415 1.00 1.00 C ATOM 419 O CYS A 28 9.613 7.996 4.109 1.00 1.00 O ATOM 420 CB CYS A 28 7.472 10.428 4.477 1.00 1.00 C ATOM 421 SG CYS A 28 7.689 11.681 3.188 1.00 1.00 S ATOM 0 H CYS A 28 7.827 8.183 5.954 1.00 1.00 H new ATOM 0 HA CYS A 28 6.635 8.875 3.269 1.00 1.00 H new ATOM 0 HB2 CYS A 28 6.549 10.650 5.013 1.00 1.00 H new ATOM 0 HB3 CYS A 28 8.289 10.532 5.191 1.00 1.00 H new ATOM 426 N MET A 29 8.878 8.713 2.130 1.00 1.00 N ATOM 427 CA MET A 29 10.090 8.340 1.364 1.00 1.00 C ATOM 428 C MET A 29 10.513 9.545 0.529 1.00 1.00 C ATOM 429 O MET A 29 10.174 9.641 -0.628 1.00 1.00 O ATOM 430 CB MET A 29 9.778 7.128 0.443 1.00 1.00 C ATOM 431 CG MET A 29 9.306 5.919 1.271 1.00 1.00 C ATOM 432 SD MET A 29 9.083 4.360 0.377 1.00 1.00 S ATOM 433 CE MET A 29 7.449 4.666 -0.329 1.00 1.00 C ATOM 0 H MET A 29 8.150 9.146 1.562 1.00 1.00 H new ATOM 0 HA MET A 29 10.896 8.056 2.041 1.00 1.00 H new ATOM 0 HB2 MET A 29 9.009 7.403 -0.279 1.00 1.00 H new ATOM 0 HB3 MET A 29 10.668 6.859 -0.126 1.00 1.00 H new ATOM 0 HG2 MET A 29 10.027 5.752 2.072 1.00 1.00 H new ATOM 0 HG3 MET A 29 8.359 6.179 1.744 1.00 1.00 H new ATOM 0 HE1 MET A 29 7.433 4.335 -1.367 1.00 1.00 H new ATOM 0 HE2 MET A 29 6.699 4.116 0.239 1.00 1.00 H new ATOM 0 HE3 MET A 29 7.228 5.732 -0.285 1.00 1.00 H new ATOM 443 N ASN A 30 11.245 10.415 1.184 1.00 1.00 N ATOM 444 CA ASN A 30 11.779 11.680 0.582 1.00 1.00 C ATOM 445 C ASN A 30 10.904 12.212 -0.559 1.00 1.00 C ATOM 446 O ASN A 30 11.364 12.516 -1.643 1.00 1.00 O ATOM 447 CB ASN A 30 13.234 11.410 0.089 1.00 1.00 C ATOM 448 CG ASN A 30 13.283 10.296 -0.965 1.00 1.00 C ATOM 449 OD1 ASN A 30 13.071 9.133 -0.683 1.00 1.00 O ATOM 450 ND2 ASN A 30 13.556 10.616 -2.198 1.00 1.00 N ATOM 0 H ASN A 30 11.506 10.291 2.162 1.00 1.00 H new ATOM 0 HA ASN A 30 11.772 12.457 1.346 1.00 1.00 H new ATOM 0 HB2 ASN A 30 13.651 12.326 -0.331 1.00 1.00 H new ATOM 0 HB3 ASN A 30 13.860 11.135 0.938 1.00 1.00 H new ATOM 0 HD21 ASN A 30 13.590 9.893 -2.917 1.00 1.00 H new ATOM 0 HD22 ASN A 30 13.735 11.589 -2.445 1.00 1.00 H new ATOM 457 N GLY A 31 9.641 12.292 -0.228 1.00 1.00 N ATOM 458 CA GLY A 31 8.616 12.786 -1.180 1.00 1.00 C ATOM 459 C GLY A 31 7.409 11.903 -1.431 1.00 1.00 C ATOM 460 O GLY A 31 6.381 12.476 -1.705 1.00 1.00 O ATOM 0 H GLY A 31 9.274 12.028 0.686 1.00 1.00 H new ATOM 0 HA2 GLY A 31 8.258 13.750 -0.818 1.00 1.00 H new ATOM 0 HA3 GLY A 31 9.105 12.967 -2.137 1.00 1.00 H new ATOM 464 N LYS A 32 7.496 10.598 -1.374 1.00 1.00 N ATOM 465 CA LYS A 32 6.313 9.752 -1.615 1.00 1.00 C ATOM 466 C LYS A 32 5.986 8.963 -0.352 1.00 1.00 C ATOM 467 O LYS A 32 6.853 8.555 0.384 1.00 1.00 O ATOM 468 CB LYS A 32 6.618 8.805 -2.689 1.00 1.00 C ATOM 469 CG LYS A 32 7.108 9.473 -3.995 1.00 1.00 C ATOM 470 CD LYS A 32 6.074 10.482 -4.574 1.00 1.00 C ATOM 471 CE LYS A 32 4.734 9.791 -4.910 1.00 1.00 C ATOM 472 NZ LYS A 32 3.797 10.785 -5.504 1.00 1.00 N ATOM 0 H LYS A 32 8.354 10.086 -1.167 1.00 1.00 H new ATOM 0 HA LYS A 32 5.466 10.380 -1.890 1.00 1.00 H new ATOM 0 HB2 LYS A 32 7.381 8.109 -2.340 1.00 1.00 H new ATOM 0 HB3 LYS A 32 5.726 8.217 -2.906 1.00 1.00 H new ATOM 0 HG2 LYS A 32 8.048 9.991 -3.804 1.00 1.00 H new ATOM 0 HG3 LYS A 32 7.314 8.703 -4.738 1.00 1.00 H new ATOM 0 HD2 LYS A 32 5.901 11.281 -3.853 1.00 1.00 H new ATOM 0 HD3 LYS A 32 6.481 10.946 -5.473 1.00 1.00 H new ATOM 0 HE2 LYS A 32 4.901 8.971 -5.608 1.00 1.00 H new ATOM 0 HE3 LYS A 32 4.299 9.359 -4.008 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 3.333 10.370 -6.337 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 3.077 11.046 -4.801 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 4.326 11.634 -5.789 1.00 1.00 H new ATOM 486 N CYS A 33 4.717 8.769 -0.176 1.00 1.00 N ATOM 487 CA CYS A 33 4.208 8.021 1.002 1.00 1.00 C ATOM 488 C CYS A 33 4.488 6.512 0.946 1.00 1.00 C ATOM 489 O CYS A 33 4.704 5.928 -0.090 1.00 1.00 O ATOM 490 CB CYS A 33 2.702 8.332 1.103 1.00 1.00 C ATOM 491 SG CYS A 33 1.615 7.441 2.243 1.00 1.00 S ATOM 0 H CYS A 33 3.993 9.104 -0.812 1.00 1.00 H new ATOM 0 HA CYS A 33 4.738 8.346 1.897 1.00 1.00 H new ATOM 0 HB2 CYS A 33 2.615 9.391 1.348 1.00 1.00 H new ATOM 0 HB3 CYS A 33 2.286 8.201 0.104 1.00 1.00 H new ATOM 496 N ARG A 34 4.464 5.959 2.126 1.00 1.00 N ATOM 497 CA ARG A 34 4.697 4.517 2.397 1.00 1.00 C ATOM 498 C ARG A 34 3.525 4.065 3.255 1.00 1.00 C ATOM 499 O ARG A 34 3.104 4.787 4.132 1.00 1.00 O ATOM 500 CB ARG A 34 5.994 4.356 3.180 1.00 1.00 C ATOM 501 CG ARG A 34 6.261 2.887 3.613 1.00 1.00 C ATOM 502 CD ARG A 34 6.704 2.045 2.411 1.00 1.00 C ATOM 503 NE ARG A 34 6.888 0.638 2.875 1.00 1.00 N ATOM 504 CZ ARG A 34 6.153 -0.311 2.378 1.00 1.00 C ATOM 505 NH1 ARG A 34 6.167 -0.523 1.090 1.00 1.00 N ATOM 506 NH2 ARG A 34 5.428 -1.029 3.189 1.00 1.00 N ATOM 0 H ARG A 34 4.277 6.495 2.974 1.00 1.00 H new ATOM 0 HA ARG A 34 4.775 3.935 1.479 1.00 1.00 H new ATOM 0 HB2 ARG A 34 6.827 4.707 2.570 1.00 1.00 H new ATOM 0 HB3 ARG A 34 5.959 4.990 4.066 1.00 1.00 H new ATOM 0 HG2 ARG A 34 7.031 2.863 4.385 1.00 1.00 H new ATOM 0 HG3 ARG A 34 5.358 2.461 4.050 1.00 1.00 H new ATOM 0 HD2 ARG A 34 5.957 2.090 1.618 1.00 1.00 H new ATOM 0 HD3 ARG A 34 7.634 2.434 1.995 1.00 1.00 H new ATOM 0 HE ARG A 34 7.591 0.422 3.582 1.00 1.00 H new ATOM 0 HH11 ARG A 34 6.751 0.054 0.485 1.00 1.00 H new ATOM 0 HH12 ARG A 34 5.594 -1.265 0.689 1.00 1.00 H new ATOM 0 HH21 ARG A 34 5.445 -0.840 4.191 1.00 1.00 H new ATOM 0 HH22 ARG A 34 4.843 -1.779 2.821 1.00 1.00 H new ATOM 520 N CYS A 35 3.036 2.890 2.995 1.00 1.00 N ATOM 521 CA CYS A 35 1.905 2.342 3.760 1.00 1.00 C ATOM 522 C CYS A 35 2.414 1.174 4.585 1.00 1.00 C ATOM 523 O CYS A 35 3.480 0.640 4.334 1.00 1.00 O ATOM 524 CB CYS A 35 0.828 1.848 2.816 1.00 1.00 C ATOM 525 SG CYS A 35 -0.163 3.039 1.896 1.00 1.00 S ATOM 0 H CYS A 35 3.388 2.275 2.262 1.00 1.00 H new ATOM 0 HA CYS A 35 1.484 3.116 4.402 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.307 1.192 2.089 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.142 1.233 3.398 1.00 1.00 H new ATOM 530 N TYR A 36 1.609 0.822 5.548 1.00 1.00 N ATOM 531 CA TYR A 36 1.950 -0.300 6.458 1.00 1.00 C ATOM 532 C TYR A 36 0.935 -1.431 6.227 1.00 1.00 C ATOM 533 O TYR A 36 0.081 -1.333 5.368 1.00 1.00 O ATOM 534 CB TYR A 36 1.875 0.176 7.906 1.00 1.00 C ATOM 535 CG TYR A 36 3.011 1.127 8.374 1.00 1.00 C ATOM 536 CD1 TYR A 36 4.059 1.591 7.603 1.00 1.00 C ATOM 537 CD2 TYR A 36 2.934 1.506 9.695 1.00 1.00 C ATOM 538 CE1 TYR A 36 5.011 2.420 8.163 1.00 1.00 C ATOM 539 CE2 TYR A 36 3.873 2.327 10.250 1.00 1.00 C ATOM 540 CZ TYR A 36 4.918 2.791 9.494 1.00 1.00 C ATOM 541 OH TYR A 36 5.832 3.600 10.135 1.00 1.00 O ATOM 0 H TYR A 36 0.716 1.273 5.744 1.00 1.00 H new ATOM 0 HA TYR A 36 2.960 -0.657 6.258 1.00 1.00 H new ATOM 0 HB2 TYR A 36 0.921 0.684 8.051 1.00 1.00 H new ATOM 0 HB3 TYR A 36 1.872 -0.700 8.555 1.00 1.00 H new ATOM 0 HD1 TYR A 36 4.134 1.306 6.564 1.00 1.00 H new ATOM 0 HD2 TYR A 36 2.117 1.148 10.303 1.00 1.00 H new ATOM 0 HE1 TYR A 36 5.832 2.781 7.560 1.00 1.00 H new ATOM 0 HE2 TYR A 36 3.792 2.612 11.289 1.00 1.00 H new ATOM 0 HH TYR A 36 5.560 3.725 11.068 1.00 1.00 H new ATOM 551 N SER A 37 1.069 -2.473 7.010 1.00 1.00 N ATOM 552 CA SER A 37 0.159 -3.656 6.907 1.00 1.00 C ATOM 553 C SER A 37 -0.603 -3.814 8.231 1.00 1.00 C ATOM 554 O SER A 37 -1.822 -3.815 8.154 1.00 1.00 O ATOM 555 CB SER A 37 1.016 -4.904 6.614 1.00 1.00 C ATOM 556 OG SER A 37 0.073 -5.962 6.517 1.00 1.00 O ATOM 557 OXT SER A 37 0.056 -3.925 9.248 1.00 1.00 O ATOM 0 H SER A 37 1.786 -2.555 7.731 1.00 1.00 H new ATOM 0 HA SER A 37 -0.565 -3.524 6.103 1.00 1.00 H new ATOM 0 HB2 SER A 37 1.582 -4.790 5.690 1.00 1.00 H new ATOM 0 HB3 SER A 37 1.738 -5.086 7.410 1.00 1.00 H new ATOM 0 HG SER A 37 0.542 -6.802 6.328 1.00 1.00 H new TER 563 SER A 37