USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=9 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 Set 1.1: A 8 THR OG1 : rot -131:sc= 1.23 USER MOD Set 1.2: A 12 GLN : amide:sc= -0.384 K(o=0.85,f=-2.3) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.471 (180deg=-0.471) USER MOD Single : A 3 THR OG1 : rot -71:sc= -0.252 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.174 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.306 K(o=-0.31,f=-1.4) USER MOD Single : A 20 MET CE :methyl 151:sc= -0.208 (180deg=-0.803) USER MOD Single : A 23 LYS NZ :NH3+ -148:sc= -0.269 (180deg=-1.83!) USER MOD Single : A 25 ASN :FLIP amide:sc= 0.84 F(o=0,f=0.84) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.344 X(o=-0.34,f=-0.34) USER MOD Single : A 32 LYS NZ :NH3+ 136:sc= 0.147 (180deg=-1.75!) USER MOD Single : A 36 TYR OH : rot 180:sc= -1.28 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 1.890 -0.774 0.788 1.00 1.00 N HETATM 2 CA PCA A 1 2.485 -0.425 -0.521 1.00 1.00 C HETATM 3 CB PCA A 1 1.349 -0.693 -1.512 1.00 1.00 C HETATM 4 CG PCA A 1 0.095 -0.480 -0.644 1.00 1.00 C HETATM 5 CD PCA A 1 0.588 -0.816 0.757 1.00 1.00 C HETATM 6 OE PCA A 1 -0.138 -1.080 1.687 1.00 1.00 O HETATM 7 C PCA A 1 3.025 0.995 -0.578 1.00 1.00 C HETATM 8 O PCA A 1 3.004 1.716 0.392 1.00 1.00 O HETATM 0 H2 PCA A 1 1.541 -1.753 0.761 1.00 1.00 H new HETATM 0 HA PCA A 1 3.374 -1.014 -0.746 1.00 1.00 H new HETATM 0 HB2 PCA A 1 1.378 -0.007 -2.359 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.395 -1.703 -1.919 1.00 1.00 H new HETATM 0 HG2 PCA A 1 -0.271 0.545 -0.708 1.00 1.00 H new HETATM 0 HG3 PCA A 1 -0.724 -1.131 -0.951 1.00 1.00 H new ATOM 15 N PHE A 2 3.493 1.353 -1.744 1.00 1.00 N ATOM 16 CA PHE A 2 4.062 2.677 -2.013 1.00 1.00 C ATOM 17 C PHE A 2 3.023 3.576 -2.702 1.00 1.00 C ATOM 18 O PHE A 2 1.986 3.113 -3.138 1.00 1.00 O ATOM 19 CB PHE A 2 5.249 2.393 -2.880 1.00 1.00 C ATOM 20 CG PHE A 2 6.394 1.716 -2.102 1.00 1.00 C ATOM 21 CD1 PHE A 2 6.298 0.388 -1.720 1.00 1.00 C ATOM 22 CD2 PHE A 2 7.535 2.424 -1.775 1.00 1.00 C ATOM 23 CE1 PHE A 2 7.321 -0.210 -1.027 1.00 1.00 C ATOM 24 CE2 PHE A 2 8.560 1.815 -1.079 1.00 1.00 C ATOM 25 CZ PHE A 2 8.455 0.493 -0.706 1.00 1.00 C ATOM 0 H PHE A 2 3.497 0.735 -2.555 1.00 1.00 H new ATOM 0 HA PHE A 2 4.351 3.219 -1.113 1.00 1.00 H new ATOM 0 HB2 PHE A 2 4.946 1.751 -3.708 1.00 1.00 H new ATOM 0 HB3 PHE A 2 5.610 3.325 -3.315 1.00 1.00 H new ATOM 0 HD1 PHE A 2 5.414 -0.180 -1.969 1.00 1.00 H new ATOM 0 HD2 PHE A 2 7.625 3.460 -2.066 1.00 1.00 H new ATOM 0 HE1 PHE A 2 7.232 -1.245 -0.731 1.00 1.00 H new ATOM 0 HE2 PHE A 2 9.447 2.377 -0.826 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.258 0.014 -0.166 1.00 1.00 H new ATOM 35 N THR A 3 3.351 4.843 -2.771 1.00 1.00 N ATOM 36 CA THR A 3 2.450 5.854 -3.413 1.00 1.00 C ATOM 37 C THR A 3 3.243 6.707 -4.416 1.00 1.00 C ATOM 38 O THR A 3 4.452 6.603 -4.495 1.00 1.00 O ATOM 39 CB THR A 3 1.855 6.767 -2.323 1.00 1.00 C ATOM 40 OG1 THR A 3 2.994 7.414 -1.772 1.00 1.00 O ATOM 41 CG2 THR A 3 1.229 5.960 -1.161 1.00 1.00 C ATOM 0 H THR A 3 4.221 5.227 -2.403 1.00 1.00 H new ATOM 0 HA THR A 3 1.650 5.336 -3.942 1.00 1.00 H new ATOM 0 HB THR A 3 1.087 7.414 -2.747 1.00 1.00 H new ATOM 0 HG1 THR A 3 3.517 6.769 -1.252 1.00 1.00 H new ATOM 0 HG21 THR A 3 0.823 6.647 -0.418 1.00 1.00 H new ATOM 0 HG22 THR A 3 0.429 5.328 -1.546 1.00 1.00 H new ATOM 0 HG23 THR A 3 1.993 5.336 -0.698 1.00 1.00 H new ATOM 49 N ASP A 4 2.524 7.522 -5.147 1.00 1.00 N ATOM 50 CA ASP A 4 3.164 8.415 -6.160 1.00 1.00 C ATOM 51 C ASP A 4 2.726 9.870 -5.897 1.00 1.00 C ATOM 52 O ASP A 4 2.666 10.686 -6.797 1.00 1.00 O ATOM 53 CB ASP A 4 2.730 7.935 -7.553 1.00 1.00 C ATOM 54 CG ASP A 4 3.445 8.740 -8.659 1.00 1.00 C ATOM 55 OD1 ASP A 4 4.666 8.680 -8.680 1.00 1.00 O ATOM 56 OD2 ASP A 4 2.733 9.371 -9.420 1.00 1.00 O ATOM 0 H ASP A 4 1.510 7.607 -5.084 1.00 1.00 H new ATOM 0 HA ASP A 4 4.252 8.378 -6.096 1.00 1.00 H new ATOM 0 HB2 ASP A 4 2.957 6.875 -7.664 1.00 1.00 H new ATOM 0 HB3 ASP A 4 1.651 8.042 -7.659 1.00 1.00 H new ATOM 61 N VAL A 5 2.433 10.147 -4.649 1.00 1.00 N ATOM 62 CA VAL A 5 1.994 11.505 -4.220 1.00 1.00 C ATOM 63 C VAL A 5 3.031 12.111 -3.258 1.00 1.00 C ATOM 64 O VAL A 5 3.757 11.394 -2.598 1.00 1.00 O ATOM 65 CB VAL A 5 0.629 11.308 -3.565 1.00 1.00 C ATOM 66 CG1 VAL A 5 0.742 10.665 -2.167 1.00 1.00 C ATOM 67 CG2 VAL A 5 -0.143 12.637 -3.493 1.00 1.00 C ATOM 0 H VAL A 5 2.483 9.466 -3.892 1.00 1.00 H new ATOM 0 HA VAL A 5 1.913 12.206 -5.051 1.00 1.00 H new ATOM 0 HB VAL A 5 0.070 10.616 -4.194 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -0.254 10.545 -1.740 1.00 1.00 H new ATOM 0 HG12 VAL A 5 1.220 9.689 -2.253 1.00 1.00 H new ATOM 0 HG13 VAL A 5 1.339 11.306 -1.519 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -1.112 12.470 -3.022 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.426 13.357 -2.905 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -0.291 13.027 -4.500 1.00 1.00 H new ATOM 77 N LYS A 6 3.055 13.418 -3.206 1.00 1.00 N ATOM 78 CA LYS A 6 4.017 14.133 -2.311 1.00 1.00 C ATOM 79 C LYS A 6 3.667 13.986 -0.819 1.00 1.00 C ATOM 80 O LYS A 6 2.527 14.178 -0.441 1.00 1.00 O ATOM 81 CB LYS A 6 4.029 15.625 -2.690 1.00 1.00 C ATOM 82 CG LYS A 6 4.515 15.784 -4.155 1.00 1.00 C ATOM 83 CD LYS A 6 4.593 17.278 -4.553 1.00 1.00 C ATOM 84 CE LYS A 6 3.191 17.926 -4.558 1.00 1.00 C ATOM 85 NZ LYS A 6 3.292 19.346 -4.997 1.00 1.00 N ATOM 0 H LYS A 6 2.444 14.027 -3.750 1.00 1.00 H new ATOM 0 HA LYS A 6 4.999 13.682 -2.453 1.00 1.00 H new ATOM 0 HB2 LYS A 6 3.030 16.047 -2.579 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.685 16.177 -2.016 1.00 1.00 H new ATOM 0 HG2 LYS A 6 5.495 15.322 -4.269 1.00 1.00 H new ATOM 0 HG3 LYS A 6 3.835 15.260 -4.827 1.00 1.00 H new ATOM 0 HD2 LYS A 6 5.240 17.810 -3.856 1.00 1.00 H new ATOM 0 HD3 LYS A 6 5.044 17.371 -5.541 1.00 1.00 H new ATOM 0 HE2 LYS A 6 2.529 17.376 -5.226 1.00 1.00 H new ATOM 0 HE3 LYS A 6 2.753 17.874 -3.561 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 2.346 19.777 -4.998 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 3.909 19.868 -4.343 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 3.692 19.385 -5.956 1.00 1.00 H new ATOM 99 N CYS A 7 4.656 13.649 -0.024 1.00 1.00 N ATOM 100 CA CYS A 7 4.447 13.484 1.444 1.00 1.00 C ATOM 101 C CYS A 7 5.414 14.410 2.194 1.00 1.00 C ATOM 102 O CYS A 7 6.403 14.844 1.635 1.00 1.00 O ATOM 103 CB CYS A 7 4.708 12.019 1.837 1.00 1.00 C ATOM 104 SG CYS A 7 6.318 11.277 1.469 1.00 1.00 S ATOM 0 H CYS A 7 5.611 13.480 -0.339 1.00 1.00 H new ATOM 0 HA CYS A 7 3.421 13.744 1.706 1.00 1.00 H new ATOM 0 HB2 CYS A 7 4.546 11.934 2.912 1.00 1.00 H new ATOM 0 HB3 CYS A 7 3.947 11.409 1.351 1.00 1.00 H new ATOM 109 N THR A 8 5.099 14.687 3.440 1.00 1.00 N ATOM 110 CA THR A 8 5.921 15.559 4.295 1.00 1.00 C ATOM 111 C THR A 8 6.138 14.903 5.666 1.00 1.00 C ATOM 112 O THR A 8 6.108 15.552 6.696 1.00 1.00 O ATOM 113 CB THR A 8 5.215 16.937 4.457 1.00 1.00 C ATOM 114 OG1 THR A 8 3.974 16.639 5.082 1.00 1.00 O ATOM 115 CG2 THR A 8 4.833 17.558 3.099 1.00 1.00 C ATOM 0 H THR A 8 4.267 14.320 3.903 1.00 1.00 H new ATOM 0 HA THR A 8 6.895 15.709 3.829 1.00 1.00 H new ATOM 0 HB THR A 8 5.873 17.619 4.995 1.00 1.00 H new ATOM 0 HG1 THR A 8 3.248 17.085 4.597 1.00 1.00 H new ATOM 0 HG21 THR A 8 4.343 18.518 3.263 1.00 1.00 H new ATOM 0 HG22 THR A 8 5.732 17.707 2.501 1.00 1.00 H new ATOM 0 HG23 THR A 8 4.153 16.889 2.572 1.00 1.00 H new ATOM 123 N GLY A 9 6.354 13.615 5.613 1.00 1.00 N ATOM 124 CA GLY A 9 6.588 12.809 6.849 1.00 1.00 C ATOM 125 C GLY A 9 5.450 11.803 7.035 1.00 1.00 C ATOM 126 O GLY A 9 4.399 11.931 6.438 1.00 1.00 O ATOM 0 H GLY A 9 6.379 13.076 4.747 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.541 12.285 6.777 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.650 13.466 7.716 1.00 1.00 H new ATOM 130 N SER A 10 5.719 10.831 7.869 1.00 1.00 N ATOM 131 CA SER A 10 4.745 9.756 8.187 1.00 1.00 C ATOM 132 C SER A 10 3.316 10.278 8.422 1.00 1.00 C ATOM 133 O SER A 10 2.366 9.778 7.857 1.00 1.00 O ATOM 134 CB SER A 10 5.282 9.025 9.424 1.00 1.00 C ATOM 135 OG SER A 10 5.390 10.021 10.433 1.00 1.00 O ATOM 0 H SER A 10 6.610 10.740 8.358 1.00 1.00 H new ATOM 0 HA SER A 10 4.656 9.084 7.333 1.00 1.00 H new ATOM 0 HB2 SER A 10 4.608 8.226 9.732 1.00 1.00 H new ATOM 0 HB3 SER A 10 6.249 8.566 9.220 1.00 1.00 H new ATOM 0 HG SER A 10 5.729 9.615 11.258 1.00 1.00 H new ATOM 141 N LYS A 11 3.221 11.277 9.262 1.00 1.00 N ATOM 142 CA LYS A 11 1.926 11.914 9.617 1.00 1.00 C ATOM 143 C LYS A 11 1.049 12.205 8.398 1.00 1.00 C ATOM 144 O LYS A 11 -0.105 11.856 8.394 1.00 1.00 O ATOM 145 CB LYS A 11 2.268 13.201 10.407 1.00 1.00 C ATOM 146 CG LYS A 11 3.170 14.162 9.581 1.00 1.00 C ATOM 147 CD LYS A 11 3.587 15.359 10.453 1.00 1.00 C ATOM 148 CE LYS A 11 4.491 16.291 9.625 1.00 1.00 C ATOM 149 NZ LYS A 11 4.902 17.466 10.448 1.00 1.00 N ATOM 0 H LYS A 11 4.026 11.690 9.733 1.00 1.00 H new ATOM 0 HA LYS A 11 1.329 11.232 10.222 1.00 1.00 H new ATOM 0 HB2 LYS A 11 1.347 13.714 10.683 1.00 1.00 H new ATOM 0 HB3 LYS A 11 2.774 12.935 11.335 1.00 1.00 H new ATOM 0 HG2 LYS A 11 4.054 13.632 9.227 1.00 1.00 H new ATOM 0 HG3 LYS A 11 2.634 14.512 8.699 1.00 1.00 H new ATOM 0 HD2 LYS A 11 2.705 15.899 10.798 1.00 1.00 H new ATOM 0 HD3 LYS A 11 4.116 15.012 11.341 1.00 1.00 H new ATOM 0 HE2 LYS A 11 5.373 15.748 9.285 1.00 1.00 H new ATOM 0 HE3 LYS A 11 3.961 16.628 8.734 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 5.512 18.090 9.882 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 4.057 17.990 10.751 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 5.425 17.138 11.285 1.00 1.00 H new ATOM 163 N GLN A 12 1.626 12.838 7.410 1.00 1.00 N ATOM 164 CA GLN A 12 0.855 13.167 6.172 1.00 1.00 C ATOM 165 C GLN A 12 0.564 11.896 5.360 1.00 1.00 C ATOM 166 O GLN A 12 -0.421 11.805 4.667 1.00 1.00 O ATOM 167 CB GLN A 12 1.640 14.150 5.346 1.00 1.00 C ATOM 168 CG GLN A 12 0.820 14.574 4.095 1.00 1.00 C ATOM 169 CD GLN A 12 1.493 15.744 3.367 1.00 1.00 C ATOM 170 OE1 GLN A 12 1.627 16.828 3.898 1.00 1.00 O ATOM 171 NE2 GLN A 12 1.928 15.571 2.149 1.00 1.00 N ATOM 0 H GLN A 12 2.600 13.142 7.406 1.00 1.00 H new ATOM 0 HA GLN A 12 -0.100 13.611 6.453 1.00 1.00 H new ATOM 0 HB2 GLN A 12 1.883 15.027 5.945 1.00 1.00 H new ATOM 0 HB3 GLN A 12 2.585 13.703 5.037 1.00 1.00 H new ATOM 0 HG2 GLN A 12 0.722 13.727 3.416 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -0.188 14.860 4.396 1.00 1.00 H new ATOM 0 HE21 GLN A 12 1.821 14.665 1.693 1.00 1.00 H new ATOM 0 HE22 GLN A 12 2.375 16.342 1.653 1.00 1.00 H new ATOM 180 N CYS A 13 1.454 10.948 5.489 1.00 1.00 N ATOM 181 CA CYS A 13 1.326 9.653 4.763 1.00 1.00 C ATOM 182 C CYS A 13 0.241 8.747 5.357 1.00 1.00 C ATOM 183 O CYS A 13 -0.251 7.881 4.668 1.00 1.00 O ATOM 184 CB CYS A 13 2.686 8.960 4.799 1.00 1.00 C ATOM 185 SG CYS A 13 2.790 7.266 4.182 1.00 1.00 S ATOM 0 H CYS A 13 2.282 11.020 6.080 1.00 1.00 H new ATOM 0 HA CYS A 13 1.019 9.854 3.737 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.386 9.568 4.226 1.00 1.00 H new ATOM 0 HB3 CYS A 13 3.034 8.961 5.832 1.00 1.00 H new ATOM 190 N TRP A 14 -0.085 8.954 6.606 1.00 1.00 N ATOM 191 CA TRP A 14 -1.133 8.117 7.251 1.00 1.00 C ATOM 192 C TRP A 14 -2.523 8.294 6.567 1.00 1.00 C ATOM 193 O TRP A 14 -3.067 7.314 6.090 1.00 1.00 O ATOM 194 CB TRP A 14 -1.144 8.529 8.733 1.00 1.00 C ATOM 195 CG TRP A 14 -0.091 7.740 9.533 1.00 1.00 C ATOM 196 CD1 TRP A 14 1.137 7.373 9.091 1.00 1.00 C ATOM 197 CD2 TRP A 14 -0.249 7.303 10.801 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.649 6.736 10.124 1.00 1.00 N ATOM 199 CE2 TRP A 14 0.893 6.636 11.205 1.00 1.00 C ATOM 200 CE3 TRP A 14 -1.323 7.420 11.682 1.00 1.00 C ATOM 201 CZ2 TRP A 14 0.977 6.086 12.480 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -1.242 6.873 12.960 1.00 1.00 C ATOM 203 CH2 TRP A 14 -0.087 6.204 13.359 1.00 1.00 C ATOM 0 H TRP A 14 0.331 9.667 7.205 1.00 1.00 H new ATOM 0 HA TRP A 14 -0.914 7.054 7.148 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -0.946 9.597 8.819 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -2.133 8.354 9.156 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.586 7.558 8.126 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.587 6.337 10.092 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -2.220 7.936 11.373 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 1.873 5.566 12.785 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -2.074 6.967 13.642 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -0.021 5.779 14.350 1.00 1.00 H new ATOM 214 N PRO A 15 -3.066 9.497 6.520 1.00 1.00 N ATOM 215 CA PRO A 15 -4.364 9.779 5.843 1.00 1.00 C ATOM 216 C PRO A 15 -4.235 9.509 4.340 1.00 1.00 C ATOM 217 O PRO A 15 -5.132 8.961 3.735 1.00 1.00 O ATOM 218 CB PRO A 15 -4.659 11.243 6.186 1.00 1.00 C ATOM 219 CG PRO A 15 -3.245 11.844 6.323 1.00 1.00 C ATOM 220 CD PRO A 15 -2.495 10.747 7.098 1.00 1.00 C ATOM 0 HA PRO A 15 -5.186 9.142 6.170 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -5.235 11.735 5.403 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.231 11.336 7.109 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -2.790 12.039 5.352 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.256 12.790 6.865 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -1.417 10.808 6.948 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -2.671 10.815 8.171 1.00 1.00 H new ATOM 228 N VAL A 16 -3.119 9.916 3.785 1.00 1.00 N ATOM 229 CA VAL A 16 -2.868 9.708 2.326 1.00 1.00 C ATOM 230 C VAL A 16 -2.990 8.221 1.973 1.00 1.00 C ATOM 231 O VAL A 16 -3.619 7.874 0.991 1.00 1.00 O ATOM 232 CB VAL A 16 -1.476 10.255 2.016 1.00 1.00 C ATOM 233 CG1 VAL A 16 -0.928 9.735 0.667 1.00 1.00 C ATOM 234 CG2 VAL A 16 -1.549 11.798 1.936 1.00 1.00 C ATOM 0 H VAL A 16 -2.366 10.387 4.286 1.00 1.00 H new ATOM 0 HA VAL A 16 -3.607 10.234 1.722 1.00 1.00 H new ATOM 0 HB VAL A 16 -0.810 9.921 2.811 1.00 1.00 H new ATOM 0 HG11 VAL A 16 0.064 10.152 0.492 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -0.864 8.647 0.695 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -1.597 10.038 -0.139 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -0.559 12.198 1.715 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -2.243 12.089 1.147 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -1.896 12.196 2.890 1.00 1.00 H new ATOM 244 N CYS A 17 -2.387 7.387 2.783 1.00 1.00 N ATOM 245 CA CYS A 17 -2.457 5.922 2.514 1.00 1.00 C ATOM 246 C CYS A 17 -3.892 5.464 2.783 1.00 1.00 C ATOM 247 O CYS A 17 -4.440 4.704 2.011 1.00 1.00 O ATOM 248 CB CYS A 17 -1.521 5.139 3.434 1.00 1.00 C ATOM 249 SG CYS A 17 -1.633 3.354 3.158 1.00 1.00 S ATOM 0 H CYS A 17 -1.855 7.656 3.611 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.157 5.738 1.482 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.494 5.467 3.271 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -1.765 5.361 4.473 1.00 1.00 H new ATOM 254 N LYS A 18 -4.452 5.937 3.873 1.00 1.00 N ATOM 255 CA LYS A 18 -5.858 5.572 4.251 1.00 1.00 C ATOM 256 C LYS A 18 -6.759 5.758 3.013 1.00 1.00 C ATOM 257 O LYS A 18 -7.608 4.947 2.697 1.00 1.00 O ATOM 258 CB LYS A 18 -6.324 6.503 5.392 1.00 1.00 C ATOM 259 CG LYS A 18 -7.674 6.073 5.944 1.00 1.00 C ATOM 260 CD LYS A 18 -8.241 7.148 6.910 1.00 1.00 C ATOM 261 CE LYS A 18 -7.344 7.332 8.153 1.00 1.00 C ATOM 262 NZ LYS A 18 -7.911 8.395 9.030 1.00 1.00 N ATOM 0 H LYS A 18 -3.988 6.569 4.526 1.00 1.00 H new ATOM 0 HA LYS A 18 -5.912 4.537 4.589 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -5.584 6.498 6.192 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.389 7.527 5.024 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.373 5.910 5.123 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -7.572 5.123 6.469 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -8.332 8.098 6.384 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -9.244 6.861 7.225 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -7.272 6.394 8.703 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -6.333 7.601 7.847 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -7.304 8.516 9.866 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -7.958 9.291 8.504 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -8.867 8.121 9.333 1.00 1.00 H new ATOM 276 N GLN A 19 -6.509 6.863 2.359 1.00 1.00 N ATOM 277 CA GLN A 19 -7.262 7.251 1.131 1.00 1.00 C ATOM 278 C GLN A 19 -6.941 6.386 -0.094 1.00 1.00 C ATOM 279 O GLN A 19 -7.837 5.859 -0.725 1.00 1.00 O ATOM 280 CB GLN A 19 -6.948 8.744 0.847 1.00 1.00 C ATOM 281 CG GLN A 19 -7.638 9.268 -0.433 1.00 1.00 C ATOM 282 CD GLN A 19 -9.169 9.188 -0.323 1.00 1.00 C ATOM 283 OE1 GLN A 19 -9.756 8.124 -0.299 1.00 1.00 O ATOM 284 NE2 GLN A 19 -9.855 10.296 -0.253 1.00 1.00 N ATOM 0 H GLN A 19 -5.791 7.532 2.636 1.00 1.00 H new ATOM 0 HA GLN A 19 -8.324 7.091 1.315 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -7.266 9.346 1.698 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -5.870 8.872 0.751 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -7.339 10.301 -0.612 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -7.303 8.686 -1.292 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -9.374 11.195 -0.272 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -10.872 10.263 -0.179 1.00 1.00 H new ATOM 293 N MET A 20 -5.673 6.268 -0.399 1.00 1.00 N ATOM 294 CA MET A 20 -5.192 5.489 -1.549 1.00 1.00 C ATOM 295 C MET A 20 -5.462 3.984 -1.470 1.00 1.00 C ATOM 296 O MET A 20 -6.074 3.417 -2.353 1.00 1.00 O ATOM 297 CB MET A 20 -3.689 5.775 -1.672 1.00 1.00 C ATOM 298 CG MET A 20 -3.447 7.229 -2.120 1.00 1.00 C ATOM 299 SD MET A 20 -1.725 7.778 -2.253 1.00 1.00 S ATOM 300 CE MET A 20 -1.383 7.189 -3.933 1.00 1.00 C ATOM 0 H MET A 20 -4.926 6.708 0.139 1.00 1.00 H new ATOM 0 HA MET A 20 -5.749 5.801 -2.432 1.00 1.00 H new ATOM 0 HB2 MET A 20 -3.200 5.598 -0.714 1.00 1.00 H new ATOM 0 HB3 MET A 20 -3.241 5.088 -2.390 1.00 1.00 H new ATOM 0 HG2 MET A 20 -3.922 7.367 -3.092 1.00 1.00 H new ATOM 0 HG3 MET A 20 -3.959 7.888 -1.419 1.00 1.00 H new ATOM 0 HE1 MET A 20 -0.630 7.827 -4.396 1.00 1.00 H new ATOM 0 HE2 MET A 20 -1.015 6.164 -3.891 1.00 1.00 H new ATOM 0 HE3 MET A 20 -2.299 7.222 -4.523 1.00 1.00 H new ATOM 310 N PHE A 21 -4.990 3.395 -0.403 1.00 1.00 N ATOM 311 CA PHE A 21 -5.154 1.939 -0.164 1.00 1.00 C ATOM 312 C PHE A 21 -6.143 1.624 0.964 1.00 1.00 C ATOM 313 O PHE A 21 -7.110 0.921 0.748 1.00 1.00 O ATOM 314 CB PHE A 21 -3.771 1.391 0.141 1.00 1.00 C ATOM 315 CG PHE A 21 -2.839 1.558 -1.061 1.00 1.00 C ATOM 316 CD1 PHE A 21 -2.151 2.740 -1.263 1.00 1.00 C ATOM 317 CD2 PHE A 21 -2.684 0.528 -1.970 1.00 1.00 C ATOM 318 CE1 PHE A 21 -1.320 2.890 -2.355 1.00 1.00 C ATOM 319 CE2 PHE A 21 -1.853 0.677 -3.063 1.00 1.00 C ATOM 320 CZ PHE A 21 -1.171 1.858 -3.255 1.00 1.00 C ATOM 0 H PHE A 21 -4.482 3.884 0.334 1.00 1.00 H new ATOM 0 HA PHE A 21 -5.583 1.467 -1.048 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.353 1.908 1.005 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.844 0.336 0.406 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -2.265 3.553 -0.561 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -3.217 -0.400 -1.824 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -0.786 3.817 -2.504 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -1.738 -0.133 -3.768 1.00 1.00 H new ATOM 0 HZ PHE A 21 -0.521 1.975 -4.109 1.00 1.00 H new ATOM 330 N GLY A 22 -5.870 2.151 2.132 1.00 1.00 N ATOM 331 CA GLY A 22 -6.742 1.931 3.326 1.00 1.00 C ATOM 332 C GLY A 22 -5.947 1.351 4.496 1.00 1.00 C ATOM 333 O GLY A 22 -6.448 0.545 5.257 1.00 1.00 O ATOM 0 H GLY A 22 -5.057 2.740 2.311 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.197 2.875 3.625 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.555 1.254 3.065 1.00 1.00 H new ATOM 337 N LYS A 23 -4.719 1.795 4.590 1.00 1.00 N ATOM 338 CA LYS A 23 -3.788 1.352 5.670 1.00 1.00 C ATOM 339 C LYS A 23 -3.376 2.656 6.383 1.00 1.00 C ATOM 340 O LYS A 23 -2.411 3.279 5.987 1.00 1.00 O ATOM 341 CB LYS A 23 -2.527 0.648 5.071 1.00 1.00 C ATOM 342 CG LYS A 23 -2.832 -0.735 4.452 1.00 1.00 C ATOM 343 CD LYS A 23 -3.608 -0.626 3.122 1.00 1.00 C ATOM 344 CE LYS A 23 -3.740 -2.021 2.493 1.00 1.00 C ATOM 345 NZ LYS A 23 -4.581 -1.947 1.264 1.00 1.00 N ATOM 0 H LYS A 23 -4.312 2.468 3.941 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.257 0.632 6.341 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.089 1.291 4.307 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.779 0.530 5.855 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -1.897 -1.268 4.281 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.411 -1.327 5.160 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.595 -0.199 3.298 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.088 0.045 2.439 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -2.753 -2.413 2.246 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -4.187 -2.711 3.209 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.108 -2.836 1.150 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.251 -1.156 1.349 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -3.972 -1.797 0.435 1.00 1.00 H new ATOM 359 N PRO A 24 -4.107 3.046 7.406 1.00 1.00 N ATOM 360 CA PRO A 24 -4.104 4.446 7.928 1.00 1.00 C ATOM 361 C PRO A 24 -2.756 4.871 8.520 1.00 1.00 C ATOM 362 O PRO A 24 -2.591 6.002 8.928 1.00 1.00 O ATOM 363 CB PRO A 24 -5.235 4.453 8.948 1.00 1.00 C ATOM 364 CG PRO A 24 -5.151 3.020 9.504 1.00 1.00 C ATOM 365 CD PRO A 24 -5.015 2.183 8.213 1.00 1.00 C ATOM 0 HA PRO A 24 -4.255 5.180 7.136 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -5.084 5.204 9.723 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -6.202 4.659 8.488 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -4.296 2.889 10.167 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -6.040 2.750 10.073 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -4.587 1.199 8.403 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -5.975 2.023 7.723 1.00 1.00 H new ATOM 373 N ASN A 25 -1.843 3.940 8.547 1.00 1.00 N ATOM 374 CA ASN A 25 -0.486 4.156 9.072 1.00 1.00 C ATOM 375 C ASN A 25 0.443 4.249 7.877 1.00 1.00 C ATOM 376 O ASN A 25 0.020 4.220 6.737 1.00 1.00 O ATOM 377 CB ASN A 25 -0.168 2.974 9.946 1.00 1.00 C ATOM 378 CG ASN A 25 -1.221 2.841 11.053 1.00 1.00 C ATOM 379 OD1 ASN A 25 -1.959 1.766 11.097 1.00 1.00 O flip ATOM 380 ND2 ASN A 25 -1.380 3.712 11.886 1.00 1.00 N flip ATOM 0 H ASN A 25 -2.003 2.992 8.205 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.383 5.067 9.661 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -0.142 2.064 9.346 1.00 1.00 H new ATOM 0 HB3 ASN A 25 0.822 3.093 10.387 1.00 1.00 H new ATOM 0 HD21 ASN A 25 -0.807 4.555 11.858 1.00 1.00 H new ATOM 0 HD22 ASN A 25 -2.087 3.600 12.613 1.00 1.00 H new ATOM 387 N GLY A 26 1.702 4.358 8.192 1.00 1.00 N ATOM 388 CA GLY A 26 2.728 4.457 7.118 1.00 1.00 C ATOM 389 C GLY A 26 3.815 5.478 7.419 1.00 1.00 C ATOM 390 O GLY A 26 3.829 6.109 8.458 1.00 1.00 O ATOM 0 H GLY A 26 2.065 4.383 9.145 1.00 1.00 H new ATOM 0 HA2 GLY A 26 3.187 3.479 6.972 1.00 1.00 H new ATOM 0 HA3 GLY A 26 2.239 4.722 6.181 1.00 1.00 H new ATOM 394 N LYS A 27 4.707 5.592 6.471 1.00 1.00 N ATOM 395 CA LYS A 27 5.855 6.544 6.589 1.00 1.00 C ATOM 396 C LYS A 27 6.133 7.245 5.260 1.00 1.00 C ATOM 397 O LYS A 27 5.616 6.838 4.245 1.00 1.00 O ATOM 398 CB LYS A 27 7.077 5.732 7.071 1.00 1.00 C ATOM 399 CG LYS A 27 7.293 4.484 6.178 1.00 1.00 C ATOM 400 CD LYS A 27 8.355 3.548 6.792 1.00 1.00 C ATOM 401 CE LYS A 27 9.771 4.102 6.545 1.00 1.00 C ATOM 402 NZ LYS A 27 10.784 3.181 7.131 1.00 1.00 N ATOM 0 H LYS A 27 4.689 5.056 5.603 1.00 1.00 H new ATOM 0 HA LYS A 27 5.624 7.334 7.304 1.00 1.00 H new ATOM 0 HB2 LYS A 27 7.968 6.359 7.049 1.00 1.00 H new ATOM 0 HB3 LYS A 27 6.929 5.424 8.106 1.00 1.00 H new ATOM 0 HG2 LYS A 27 6.352 3.947 6.062 1.00 1.00 H new ATOM 0 HG3 LYS A 27 7.608 4.794 5.182 1.00 1.00 H new ATOM 0 HD2 LYS A 27 8.181 3.444 7.863 1.00 1.00 H new ATOM 0 HD3 LYS A 27 8.266 2.553 6.356 1.00 1.00 H new ATOM 0 HE2 LYS A 27 9.945 4.215 5.475 1.00 1.00 H new ATOM 0 HE3 LYS A 27 9.866 5.092 6.990 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 11.737 3.560 6.961 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 10.623 3.094 8.155 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 10.700 2.244 6.687 1.00 1.00 H new ATOM 416 N CYS A 28 6.938 8.274 5.287 1.00 1.00 N ATOM 417 CA CYS A 28 7.275 9.016 4.045 1.00 1.00 C ATOM 418 C CYS A 28 8.730 8.715 3.669 1.00 1.00 C ATOM 419 O CYS A 28 9.555 8.502 4.537 1.00 1.00 O ATOM 420 CB CYS A 28 7.063 10.513 4.313 1.00 1.00 C ATOM 421 SG CYS A 28 7.512 11.716 3.039 1.00 1.00 S ATOM 0 H CYS A 28 7.381 8.634 6.132 1.00 1.00 H new ATOM 0 HA CYS A 28 6.640 8.713 3.213 1.00 1.00 H new ATOM 0 HB2 CYS A 28 6.007 10.658 4.542 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.622 10.766 5.214 1.00 1.00 H new ATOM 426 N MET A 29 9.002 8.705 2.386 1.00 1.00 N ATOM 427 CA MET A 29 10.367 8.425 1.874 1.00 1.00 C ATOM 428 C MET A 29 10.723 9.399 0.754 1.00 1.00 C ATOM 429 O MET A 29 10.199 9.325 -0.333 1.00 1.00 O ATOM 430 CB MET A 29 10.451 6.946 1.380 1.00 1.00 C ATOM 431 CG MET A 29 9.216 6.562 0.595 1.00 1.00 C ATOM 432 SD MET A 29 9.181 4.928 -0.173 1.00 1.00 S ATOM 433 CE MET A 29 9.872 5.397 -1.778 1.00 1.00 C ATOM 0 H MET A 29 8.310 8.885 1.658 1.00 1.00 H new ATOM 0 HA MET A 29 11.089 8.562 2.679 1.00 1.00 H new ATOM 0 HB2 MET A 29 11.336 6.817 0.757 1.00 1.00 H new ATOM 0 HB3 MET A 29 10.564 6.280 2.235 1.00 1.00 H new ATOM 0 HG2 MET A 29 8.358 6.637 1.263 1.00 1.00 H new ATOM 0 HG3 MET A 29 9.074 7.304 -0.190 1.00 1.00 H new ATOM 0 HE1 MET A 29 9.937 4.517 -2.417 1.00 1.00 H new ATOM 0 HE2 MET A 29 9.228 6.140 -2.248 1.00 1.00 H new ATOM 0 HE3 MET A 29 10.868 5.817 -1.637 1.00 1.00 H new ATOM 443 N ASN A 30 11.621 10.285 1.107 1.00 1.00 N ATOM 444 CA ASN A 30 12.148 11.355 0.207 1.00 1.00 C ATOM 445 C ASN A 30 11.114 11.837 -0.824 1.00 1.00 C ATOM 446 O ASN A 30 11.401 11.976 -1.998 1.00 1.00 O ATOM 447 CB ASN A 30 13.421 10.785 -0.464 1.00 1.00 C ATOM 448 CG ASN A 30 14.141 11.875 -1.273 1.00 1.00 C ATOM 449 OD1 ASN A 30 14.579 12.877 -0.740 1.00 1.00 O ATOM 450 ND2 ASN A 30 14.282 11.718 -2.560 1.00 1.00 N ATOM 0 H ASN A 30 12.032 10.308 2.040 1.00 1.00 H new ATOM 0 HA ASN A 30 12.383 12.247 0.788 1.00 1.00 H new ATOM 0 HB2 ASN A 30 14.092 10.386 0.297 1.00 1.00 H new ATOM 0 HB3 ASN A 30 13.153 9.956 -1.119 1.00 1.00 H new ATOM 0 HD21 ASN A 30 14.757 12.432 -3.112 1.00 1.00 H new ATOM 0 HD22 ASN A 30 13.918 10.881 -3.015 1.00 1.00 H new ATOM 457 N GLY A 31 9.923 12.073 -0.326 1.00 1.00 N ATOM 458 CA GLY A 31 8.812 12.555 -1.201 1.00 1.00 C ATOM 459 C GLY A 31 7.561 11.700 -1.356 1.00 1.00 C ATOM 460 O GLY A 31 6.511 12.274 -1.563 1.00 1.00 O ATOM 0 H GLY A 31 9.674 11.951 0.655 1.00 1.00 H new ATOM 0 HA2 GLY A 31 8.499 13.529 -0.826 1.00 1.00 H new ATOM 0 HA3 GLY A 31 9.225 12.715 -2.197 1.00 1.00 H new ATOM 464 N LYS A 32 7.632 10.394 -1.273 1.00 1.00 N ATOM 465 CA LYS A 32 6.418 9.580 -1.433 1.00 1.00 C ATOM 466 C LYS A 32 6.082 8.769 -0.193 1.00 1.00 C ATOM 467 O LYS A 32 6.936 8.321 0.530 1.00 1.00 O ATOM 468 CB LYS A 32 6.642 8.647 -2.544 1.00 1.00 C ATOM 469 CG LYS A 32 7.057 9.303 -3.878 1.00 1.00 C ATOM 470 CD LYS A 32 5.951 10.254 -4.377 1.00 1.00 C ATOM 471 CE LYS A 32 6.292 10.761 -5.785 1.00 1.00 C ATOM 472 NZ LYS A 32 5.220 11.681 -6.259 1.00 1.00 N ATOM 0 H LYS A 32 8.488 9.867 -1.100 1.00 1.00 H new ATOM 0 HA LYS A 32 5.585 10.258 -1.618 1.00 1.00 H new ATOM 0 HB2 LYS A 32 7.415 7.936 -2.251 1.00 1.00 H new ATOM 0 HB3 LYS A 32 5.729 8.075 -2.707 1.00 1.00 H new ATOM 0 HG2 LYS A 32 7.987 9.855 -3.745 1.00 1.00 H new ATOM 0 HG3 LYS A 32 7.248 8.533 -4.625 1.00 1.00 H new ATOM 0 HD2 LYS A 32 4.992 9.735 -4.390 1.00 1.00 H new ATOM 0 HD3 LYS A 32 5.848 11.096 -3.693 1.00 1.00 H new ATOM 0 HE2 LYS A 32 7.251 11.279 -5.773 1.00 1.00 H new ATOM 0 HE3 LYS A 32 6.393 9.920 -6.471 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 5.651 12.516 -6.705 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 4.621 11.188 -6.952 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 4.639 11.982 -5.451 1.00 1.00 H new ATOM 486 N CYS A 33 4.806 8.619 -0.020 1.00 1.00 N ATOM 487 CA CYS A 33 4.279 7.850 1.131 1.00 1.00 C ATOM 488 C CYS A 33 4.498 6.337 0.984 1.00 1.00 C ATOM 489 O CYS A 33 4.650 5.801 -0.087 1.00 1.00 O ATOM 490 CB CYS A 33 2.787 8.183 1.284 1.00 1.00 C ATOM 491 SG CYS A 33 1.764 7.244 2.442 1.00 1.00 S ATOM 0 H CYS A 33 4.093 9.004 -0.639 1.00 1.00 H new ATOM 0 HA CYS A 33 4.827 8.139 2.028 1.00 1.00 H new ATOM 0 HB2 CYS A 33 2.717 9.233 1.568 1.00 1.00 H new ATOM 0 HB3 CYS A 33 2.331 8.088 0.298 1.00 1.00 H new ATOM 496 N ARG A 34 4.501 5.728 2.132 1.00 1.00 N ATOM 497 CA ARG A 34 4.685 4.268 2.326 1.00 1.00 C ATOM 498 C ARG A 34 3.591 3.845 3.298 1.00 1.00 C ATOM 499 O ARG A 34 3.288 4.580 4.217 1.00 1.00 O ATOM 500 CB ARG A 34 6.047 4.030 2.931 1.00 1.00 C ATOM 501 CG ARG A 34 6.264 2.547 3.337 1.00 1.00 C ATOM 502 CD ARG A 34 6.254 1.618 2.112 1.00 1.00 C ATOM 503 NE ARG A 34 6.362 0.218 2.621 1.00 1.00 N ATOM 504 CZ ARG A 34 7.380 -0.524 2.295 1.00 1.00 C ATOM 505 NH1 ARG A 34 8.590 -0.089 2.516 1.00 1.00 N ATOM 506 NH2 ARG A 34 7.149 -1.688 1.756 1.00 1.00 N ATOM 0 H ARG A 34 4.373 6.229 3.011 1.00 1.00 H new ATOM 0 HA ARG A 34 4.623 3.706 1.394 1.00 1.00 H new ATOM 0 HB2 ARG A 34 6.815 4.324 2.216 1.00 1.00 H new ATOM 0 HB3 ARG A 34 6.168 4.665 3.808 1.00 1.00 H new ATOM 0 HG2 ARG A 34 7.214 2.448 3.862 1.00 1.00 H new ATOM 0 HG3 ARG A 34 5.482 2.241 4.033 1.00 1.00 H new ATOM 0 HD2 ARG A 34 5.337 1.749 1.537 1.00 1.00 H new ATOM 0 HD3 ARG A 34 7.085 1.851 1.446 1.00 1.00 H new ATOM 0 HE ARG A 34 5.634 -0.159 3.228 1.00 1.00 H new ATOM 0 HH11 ARG A 34 8.733 0.827 2.942 1.00 1.00 H new ATOM 0 HH12 ARG A 34 9.393 -0.665 2.263 1.00 1.00 H new ATOM 0 HH21 ARG A 34 6.189 -1.996 1.600 1.00 1.00 H new ATOM 0 HH22 ARG A 34 7.928 -2.291 1.490 1.00 1.00 H new ATOM 520 N CYS A 35 3.048 2.681 3.081 1.00 1.00 N ATOM 521 CA CYS A 35 1.979 2.149 3.946 1.00 1.00 C ATOM 522 C CYS A 35 2.520 0.983 4.775 1.00 1.00 C ATOM 523 O CYS A 35 3.582 0.456 4.499 1.00 1.00 O ATOM 524 CB CYS A 35 0.846 1.673 3.066 1.00 1.00 C ATOM 525 SG CYS A 35 -0.043 2.846 2.021 1.00 1.00 S ATOM 0 H CYS A 35 3.315 2.063 2.314 1.00 1.00 H new ATOM 0 HA CYS A 35 1.623 2.924 4.624 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.247 0.897 2.413 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.111 1.196 3.714 1.00 1.00 H new ATOM 530 N TYR A 36 1.749 0.623 5.768 1.00 1.00 N ATOM 531 CA TYR A 36 2.106 -0.487 6.690 1.00 1.00 C ATOM 532 C TYR A 36 1.038 -1.588 6.582 1.00 1.00 C ATOM 533 O TYR A 36 0.106 -1.476 5.808 1.00 1.00 O ATOM 534 CB TYR A 36 2.161 0.049 8.117 1.00 1.00 C ATOM 535 CG TYR A 36 3.325 1.032 8.389 1.00 1.00 C ATOM 536 CD1 TYR A 36 4.449 1.137 7.593 1.00 1.00 C ATOM 537 CD2 TYR A 36 3.221 1.831 9.510 1.00 1.00 C ATOM 538 CE1 TYR A 36 5.442 2.027 7.921 1.00 1.00 C ATOM 539 CE2 TYR A 36 4.213 2.719 9.835 1.00 1.00 C ATOM 540 CZ TYR A 36 5.330 2.822 9.043 1.00 1.00 C ATOM 541 OH TYR A 36 6.323 3.711 9.387 1.00 1.00 O ATOM 0 H TYR A 36 0.858 1.071 5.981 1.00 1.00 H new ATOM 0 HA TYR A 36 3.079 -0.901 6.425 1.00 1.00 H new ATOM 0 HB2 TYR A 36 1.219 0.550 8.340 1.00 1.00 H new ATOM 0 HB3 TYR A 36 2.245 -0.792 8.805 1.00 1.00 H new ATOM 0 HD1 TYR A 36 4.547 0.519 6.713 1.00 1.00 H new ATOM 0 HD2 TYR A 36 2.346 1.755 10.139 1.00 1.00 H new ATOM 0 HE1 TYR A 36 6.319 2.105 7.295 1.00 1.00 H new ATOM 0 HE2 TYR A 36 4.116 3.338 10.715 1.00 1.00 H new ATOM 0 HH TYR A 36 6.069 4.185 10.206 1.00 1.00 H new ATOM 551 N SER A 37 1.220 -2.617 7.370 1.00 1.00 N ATOM 552 CA SER A 37 0.267 -3.776 7.387 1.00 1.00 C ATOM 553 C SER A 37 -0.391 -3.934 8.772 1.00 1.00 C ATOM 554 O SER A 37 0.000 -3.206 9.668 1.00 1.00 O ATOM 555 CB SER A 37 1.062 -5.050 7.020 1.00 1.00 C ATOM 556 OG SER A 37 2.067 -5.166 8.020 1.00 1.00 O ATOM 557 OXT SER A 37 -1.264 -4.783 8.856 1.00 1.00 O ATOM 0 H SER A 37 2.004 -2.707 8.016 1.00 1.00 H new ATOM 0 HA SER A 37 -0.533 -3.605 6.667 1.00 1.00 H new ATOM 0 HB2 SER A 37 0.415 -5.927 7.008 1.00 1.00 H new ATOM 0 HB3 SER A 37 1.503 -4.966 6.027 1.00 1.00 H new ATOM 0 HG SER A 37 2.611 -5.962 7.846 1.00 1.00 H new TER 563 SER A 37