USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=10 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= -1.96! (180deg=-1.96!) USER MOD Single : A 3 THR OG1 : rot 20:sc= -0.836 USER MOD Single : A 6 LYS NZ :NH3+ 164:sc= -0.0274 (180deg=-0.328) USER MOD Single : A 8 THR OG1 : rot -53:sc= 0.658 USER MOD Single : A 10 SER OG : rot 180:sc= 0.00859 USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= -0.0896 (180deg=-0.585) USER MOD Single : A 12 GLN : amide:sc= -0.606 K(o=-0.61,f=-5.5!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -2.58! C(o=-2.6!,f=-2.5!) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -110:sc= -0.836 (180deg=-1.3) USER MOD Single : A 25 ASN : amide:sc= -0.149 X(o=-0.15,f=-0.14) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -178:sc= 0 (180deg=-0.00653) USER MOD Single : A 30 ASN :FLIP amide:sc= 1.07 F(o=-0.25,f=1.1) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.855 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.069 -0.496 1.065 1.00 1.00 N HETATM 2 CA PCA A 1 2.423 -0.360 -0.363 1.00 1.00 C HETATM 3 CB PCA A 1 1.072 -0.445 -1.071 1.00 1.00 C HETATM 4 CG PCA A 1 0.291 -1.382 -0.130 1.00 1.00 C HETATM 5 CD PCA A 1 0.903 -1.053 1.230 1.00 1.00 C HETATM 6 OE PCA A 1 0.361 -1.284 2.291 1.00 1.00 O HETATM 7 C PCA A 1 3.196 0.915 -0.660 1.00 1.00 C HETATM 8 O PCA A 1 3.375 1.745 0.201 1.00 1.00 O HETATM 0 H2 PCA A 1 1.544 -1.382 1.210 1.00 1.00 H new HETATM 0 HA PCA A 1 3.111 -1.132 -0.707 1.00 1.00 H new HETATM 0 HB2 PCA A 1 0.596 0.531 -1.166 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.161 -0.855 -2.077 1.00 1.00 H new HETATM 0 HG2 PCA A 1 -0.780 -1.183 -0.154 1.00 1.00 H new HETATM 0 HG3 PCA A 1 0.426 -2.431 -0.395 1.00 1.00 H new ATOM 15 N PHE A 2 3.635 1.047 -1.886 1.00 1.00 N ATOM 16 CA PHE A 2 4.395 2.217 -2.331 1.00 1.00 C ATOM 17 C PHE A 2 3.503 3.183 -3.122 1.00 1.00 C ATOM 18 O PHE A 2 2.541 2.796 -3.756 1.00 1.00 O ATOM 19 CB PHE A 2 5.483 1.670 -3.179 1.00 1.00 C ATOM 20 CG PHE A 2 6.574 0.945 -2.372 1.00 1.00 C ATOM 21 CD1 PHE A 2 7.393 1.637 -1.499 1.00 1.00 C ATOM 22 CD2 PHE A 2 6.746 -0.413 -2.514 1.00 1.00 C ATOM 23 CE1 PHE A 2 8.369 0.973 -0.784 1.00 1.00 C ATOM 24 CE2 PHE A 2 7.722 -1.075 -1.797 1.00 1.00 C ATOM 25 CZ PHE A 2 8.534 -0.378 -0.930 1.00 1.00 C ATOM 0 H PHE A 2 3.482 0.351 -2.616 1.00 1.00 H new ATOM 0 HA PHE A 2 4.788 2.793 -1.493 1.00 1.00 H new ATOM 0 HB2 PHE A 2 5.056 0.978 -3.905 1.00 1.00 H new ATOM 0 HB3 PHE A 2 5.938 2.483 -3.744 1.00 1.00 H new ATOM 0 HD1 PHE A 2 7.268 2.703 -1.376 1.00 1.00 H new ATOM 0 HD2 PHE A 2 6.112 -0.965 -3.192 1.00 1.00 H new ATOM 0 HE1 PHE A 2 9.006 1.522 -0.106 1.00 1.00 H new ATOM 0 HE2 PHE A 2 7.849 -2.141 -1.916 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.298 -0.895 -0.368 1.00 1.00 H new ATOM 35 N THR A 3 3.895 4.423 -3.030 1.00 1.00 N ATOM 36 CA THR A 3 3.194 5.552 -3.716 1.00 1.00 C ATOM 37 C THR A 3 4.260 6.555 -4.174 1.00 1.00 C ATOM 38 O THR A 3 5.376 6.516 -3.691 1.00 1.00 O ATOM 39 CB THR A 3 2.207 6.230 -2.738 1.00 1.00 C ATOM 40 OG1 THR A 3 2.949 6.399 -1.540 1.00 1.00 O ATOM 41 CG2 THR A 3 1.032 5.300 -2.364 1.00 1.00 C ATOM 0 H THR A 3 4.707 4.714 -2.485 1.00 1.00 H new ATOM 0 HA THR A 3 2.626 5.187 -4.572 1.00 1.00 H new ATOM 0 HB THR A 3 1.811 7.141 -3.187 1.00 1.00 H new ATOM 0 HG1 THR A 3 3.907 6.351 -1.739 1.00 1.00 H new ATOM 0 HG21 THR A 3 0.364 5.817 -1.675 1.00 1.00 H new ATOM 0 HG22 THR A 3 0.483 5.026 -3.265 1.00 1.00 H new ATOM 0 HG23 THR A 3 1.418 4.399 -1.887 1.00 1.00 H new ATOM 49 N ASP A 4 3.891 7.425 -5.079 1.00 1.00 N ATOM 50 CA ASP A 4 4.863 8.443 -5.585 1.00 1.00 C ATOM 51 C ASP A 4 4.287 9.865 -5.467 1.00 1.00 C ATOM 52 O ASP A 4 4.327 10.640 -6.407 1.00 1.00 O ATOM 53 CB ASP A 4 5.198 8.082 -7.053 1.00 1.00 C ATOM 54 CG ASP A 4 6.373 8.907 -7.642 1.00 1.00 C ATOM 55 OD1 ASP A 4 6.991 9.673 -6.917 1.00 1.00 O ATOM 56 OD2 ASP A 4 6.592 8.709 -8.825 1.00 1.00 O ATOM 0 H ASP A 4 2.959 7.475 -5.490 1.00 1.00 H new ATOM 0 HA ASP A 4 5.773 8.431 -4.985 1.00 1.00 H new ATOM 0 HB2 ASP A 4 5.444 7.022 -7.111 1.00 1.00 H new ATOM 0 HB3 ASP A 4 4.312 8.237 -7.668 1.00 1.00 H new ATOM 61 N VAL A 5 3.764 10.169 -4.305 1.00 1.00 N ATOM 62 CA VAL A 5 3.176 11.518 -4.058 1.00 1.00 C ATOM 63 C VAL A 5 4.174 12.311 -3.196 1.00 1.00 C ATOM 64 O VAL A 5 4.978 11.729 -2.496 1.00 1.00 O ATOM 65 CB VAL A 5 1.829 11.292 -3.347 1.00 1.00 C ATOM 66 CG1 VAL A 5 2.019 10.771 -1.909 1.00 1.00 C ATOM 67 CG2 VAL A 5 0.984 12.583 -3.345 1.00 1.00 C ATOM 0 H VAL A 5 3.720 9.532 -3.510 1.00 1.00 H new ATOM 0 HA VAL A 5 2.997 12.088 -4.970 1.00 1.00 H new ATOM 0 HB VAL A 5 1.294 10.526 -3.908 1.00 1.00 H new ATOM 0 HG11 VAL A 5 1.044 10.625 -1.443 1.00 1.00 H new ATOM 0 HG12 VAL A 5 2.555 9.822 -1.934 1.00 1.00 H new ATOM 0 HG13 VAL A 5 2.592 11.497 -1.332 1.00 1.00 H new ATOM 0 HG21 VAL A 5 0.038 12.398 -2.837 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.527 13.372 -2.824 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.790 12.893 -4.372 1.00 1.00 H new ATOM 77 N LYS A 6 4.086 13.613 -3.262 1.00 1.00 N ATOM 78 CA LYS A 6 5.009 14.488 -2.473 1.00 1.00 C ATOM 79 C LYS A 6 4.734 14.448 -0.962 1.00 1.00 C ATOM 80 O LYS A 6 3.721 14.953 -0.518 1.00 1.00 O ATOM 81 CB LYS A 6 4.870 15.937 -2.989 1.00 1.00 C ATOM 82 CG LYS A 6 5.286 16.003 -4.476 1.00 1.00 C ATOM 83 CD LYS A 6 5.145 17.457 -4.980 1.00 1.00 C ATOM 84 CE LYS A 6 5.560 17.538 -6.461 1.00 1.00 C ATOM 85 NZ LYS A 6 4.660 16.700 -7.305 1.00 1.00 N ATOM 0 H LYS A 6 3.407 14.115 -3.835 1.00 1.00 H new ATOM 0 HA LYS A 6 6.023 14.113 -2.613 1.00 1.00 H new ATOM 0 HB2 LYS A 6 3.841 16.277 -2.874 1.00 1.00 H new ATOM 0 HB3 LYS A 6 5.495 16.606 -2.397 1.00 1.00 H new ATOM 0 HG2 LYS A 6 6.315 15.663 -4.593 1.00 1.00 H new ATOM 0 HG3 LYS A 6 4.661 15.337 -5.071 1.00 1.00 H new ATOM 0 HD2 LYS A 6 4.115 17.794 -4.862 1.00 1.00 H new ATOM 0 HD3 LYS A 6 5.768 18.121 -4.381 1.00 1.00 H new ATOM 0 HE2 LYS A 6 5.523 18.574 -6.798 1.00 1.00 H new ATOM 0 HE3 LYS A 6 6.591 17.202 -6.574 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 4.771 16.969 -8.304 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 4.908 15.697 -7.187 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 3.673 16.849 -7.014 1.00 1.00 H new ATOM 99 N CYS A 7 5.640 13.849 -0.219 1.00 1.00 N ATOM 100 CA CYS A 7 5.459 13.764 1.260 1.00 1.00 C ATOM 101 C CYS A 7 6.537 14.576 1.976 1.00 1.00 C ATOM 102 O CYS A 7 7.629 14.766 1.474 1.00 1.00 O ATOM 103 CB CYS A 7 5.557 12.307 1.736 1.00 1.00 C ATOM 104 SG CYS A 7 7.046 11.357 1.337 1.00 1.00 S ATOM 0 H CYS A 7 6.493 13.418 -0.577 1.00 1.00 H new ATOM 0 HA CYS A 7 4.472 14.163 1.495 1.00 1.00 H new ATOM 0 HB2 CYS A 7 5.446 12.306 2.820 1.00 1.00 H new ATOM 0 HB3 CYS A 7 4.702 11.768 1.327 1.00 1.00 H new ATOM 109 N THR A 8 6.163 15.025 3.145 1.00 1.00 N ATOM 110 CA THR A 8 7.029 15.829 4.017 1.00 1.00 C ATOM 111 C THR A 8 6.710 15.465 5.480 1.00 1.00 C ATOM 112 O THR A 8 6.511 16.316 6.325 1.00 1.00 O ATOM 113 CB THR A 8 6.767 17.335 3.674 1.00 1.00 C ATOM 114 OG1 THR A 8 7.562 18.080 4.590 1.00 1.00 O ATOM 115 CG2 THR A 8 5.304 17.770 3.912 1.00 1.00 C ATOM 0 H THR A 8 5.239 14.849 3.539 1.00 1.00 H new ATOM 0 HA THR A 8 8.091 15.633 3.866 1.00 1.00 H new ATOM 0 HB THR A 8 6.996 17.497 2.621 1.00 1.00 H new ATOM 0 HG1 THR A 8 7.371 17.785 5.505 1.00 1.00 H new ATOM 0 HG21 THR A 8 5.191 18.823 3.655 1.00 1.00 H new ATOM 0 HG22 THR A 8 4.640 17.171 3.288 1.00 1.00 H new ATOM 0 HG23 THR A 8 5.047 17.623 4.961 1.00 1.00 H new ATOM 123 N GLY A 9 6.676 14.177 5.716 1.00 1.00 N ATOM 124 CA GLY A 9 6.383 13.644 7.085 1.00 1.00 C ATOM 125 C GLY A 9 5.386 12.484 7.033 1.00 1.00 C ATOM 126 O GLY A 9 4.305 12.601 6.490 1.00 1.00 O ATOM 0 H GLY A 9 6.841 13.461 5.008 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.309 13.309 7.552 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.982 14.442 7.709 1.00 1.00 H new ATOM 130 N SER A 10 5.819 11.398 7.621 1.00 1.00 N ATOM 131 CA SER A 10 5.050 10.125 7.714 1.00 1.00 C ATOM 132 C SER A 10 3.543 10.267 7.984 1.00 1.00 C ATOM 133 O SER A 10 2.732 9.717 7.272 1.00 1.00 O ATOM 134 CB SER A 10 5.703 9.299 8.806 1.00 1.00 C ATOM 135 OG SER A 10 7.023 9.065 8.331 1.00 1.00 O ATOM 0 H SER A 10 6.735 11.345 8.067 1.00 1.00 H new ATOM 0 HA SER A 10 5.090 9.651 6.733 1.00 1.00 H new ATOM 0 HB2 SER A 10 5.711 9.833 9.756 1.00 1.00 H new ATOM 0 HB3 SER A 10 5.168 8.364 8.970 1.00 1.00 H new ATOM 0 HG SER A 10 7.518 8.532 8.988 1.00 1.00 H new ATOM 141 N LYS A 11 3.247 11.006 9.021 1.00 1.00 N ATOM 142 CA LYS A 11 1.861 11.293 9.496 1.00 1.00 C ATOM 143 C LYS A 11 0.843 11.562 8.384 1.00 1.00 C ATOM 144 O LYS A 11 -0.292 11.167 8.472 1.00 1.00 O ATOM 145 CB LYS A 11 1.974 12.494 10.457 1.00 1.00 C ATOM 146 CG LYS A 11 2.459 13.760 9.692 1.00 1.00 C ATOM 147 CD LYS A 11 2.853 14.894 10.670 1.00 1.00 C ATOM 148 CE LYS A 11 4.128 14.526 11.462 1.00 1.00 C ATOM 149 NZ LYS A 11 5.263 14.264 10.530 1.00 1.00 N ATOM 0 H LYS A 11 3.963 11.451 9.595 1.00 1.00 H new ATOM 0 HA LYS A 11 1.468 10.403 9.988 1.00 1.00 H new ATOM 0 HB2 LYS A 11 1.007 12.690 10.919 1.00 1.00 H new ATOM 0 HB3 LYS A 11 2.670 12.259 11.262 1.00 1.00 H new ATOM 0 HG2 LYS A 11 3.314 13.504 9.066 1.00 1.00 H new ATOM 0 HG3 LYS A 11 1.670 14.109 9.026 1.00 1.00 H new ATOM 0 HD2 LYS A 11 3.020 15.817 10.114 1.00 1.00 H new ATOM 0 HD3 LYS A 11 2.033 15.083 11.362 1.00 1.00 H new ATOM 0 HE2 LYS A 11 4.388 15.337 12.142 1.00 1.00 H new ATOM 0 HE3 LYS A 11 3.941 13.644 12.074 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 6.161 14.320 11.052 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 5.161 13.315 10.117 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 5.259 14.974 9.770 1.00 1.00 H new ATOM 163 N GLN A 12 1.306 12.237 7.371 1.00 1.00 N ATOM 164 CA GLN A 12 0.488 12.601 6.200 1.00 1.00 C ATOM 165 C GLN A 12 -0.069 11.392 5.434 1.00 1.00 C ATOM 166 O GLN A 12 -1.175 11.411 4.927 1.00 1.00 O ATOM 167 CB GLN A 12 1.384 13.421 5.375 1.00 1.00 C ATOM 168 CG GLN A 12 1.728 14.763 6.058 1.00 1.00 C ATOM 169 CD GLN A 12 2.687 15.550 5.163 1.00 1.00 C ATOM 170 OE1 GLN A 12 3.793 15.125 4.893 1.00 1.00 O ATOM 171 NE2 GLN A 12 2.301 16.701 4.682 1.00 1.00 N ATOM 0 H GLN A 12 2.270 12.564 7.314 1.00 1.00 H new ATOM 0 HA GLN A 12 -0.414 13.135 6.499 1.00 1.00 H new ATOM 0 HB2 GLN A 12 2.302 12.868 5.177 1.00 1.00 H new ATOM 0 HB3 GLN A 12 0.914 13.614 4.411 1.00 1.00 H new ATOM 0 HG2 GLN A 12 0.819 15.339 6.233 1.00 1.00 H new ATOM 0 HG3 GLN A 12 2.184 14.583 7.031 1.00 1.00 H new ATOM 0 HE21 GLN A 12 1.374 17.062 4.906 1.00 1.00 H new ATOM 0 HE22 GLN A 12 2.927 17.239 4.083 1.00 1.00 H new ATOM 180 N CYS A 13 0.728 10.367 5.399 1.00 1.00 N ATOM 181 CA CYS A 13 0.382 9.103 4.705 1.00 1.00 C ATOM 182 C CYS A 13 -0.589 8.251 5.500 1.00 1.00 C ATOM 183 O CYS A 13 -1.112 7.292 4.972 1.00 1.00 O ATOM 184 CB CYS A 13 1.674 8.351 4.468 1.00 1.00 C ATOM 185 SG CYS A 13 2.824 9.059 3.270 1.00 1.00 S ATOM 0 H CYS A 13 1.646 10.355 5.844 1.00 1.00 H new ATOM 0 HA CYS A 13 -0.120 9.335 3.766 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.193 8.259 5.422 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.424 7.341 4.142 1.00 1.00 H new ATOM 190 N TRP A 14 -0.819 8.599 6.739 1.00 1.00 N ATOM 191 CA TRP A 14 -1.764 7.814 7.553 1.00 1.00 C ATOM 192 C TRP A 14 -3.193 7.960 6.959 1.00 1.00 C ATOM 193 O TRP A 14 -3.749 6.963 6.537 1.00 1.00 O ATOM 194 CB TRP A 14 -1.632 8.355 8.983 1.00 1.00 C ATOM 195 CG TRP A 14 -0.322 7.884 9.635 1.00 1.00 C ATOM 196 CD1 TRP A 14 0.886 7.878 9.031 1.00 1.00 C ATOM 197 CD2 TRP A 14 -0.187 7.417 10.895 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.688 7.407 9.964 1.00 1.00 N ATOM 199 CE2 TRP A 14 1.138 7.098 11.126 1.00 1.00 C ATOM 200 CE3 TRP A 14 -1.126 7.232 11.907 1.00 1.00 C ATOM 201 CZ2 TRP A 14 1.534 6.594 12.362 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -0.732 6.729 13.144 1.00 1.00 C ATOM 203 CH2 TRP A 14 0.593 6.410 13.371 1.00 1.00 C ATOM 0 H TRP A 14 -0.389 9.393 7.213 1.00 1.00 H new ATOM 0 HA TRP A 14 -1.554 6.744 7.556 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -1.663 9.444 8.967 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -2.480 8.021 9.581 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.134 8.185 8.026 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.687 7.286 9.798 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -2.163 7.479 11.732 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.570 6.346 12.538 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -1.463 6.588 13.927 1.00 1.00 H new ATOM 0 HH2 TRP A 14 0.898 6.018 14.330 1.00 1.00 H new ATOM 214 N PRO A 15 -3.755 9.155 6.913 1.00 1.00 N ATOM 215 CA PRO A 15 -5.095 9.399 6.310 1.00 1.00 C ATOM 216 C PRO A 15 -5.075 9.192 4.789 1.00 1.00 C ATOM 217 O PRO A 15 -5.980 8.587 4.246 1.00 1.00 O ATOM 218 CB PRO A 15 -5.439 10.830 6.715 1.00 1.00 C ATOM 219 CG PRO A 15 -4.049 11.502 6.730 1.00 1.00 C ATOM 220 CD PRO A 15 -3.184 10.438 7.425 1.00 1.00 C ATOM 0 HA PRO A 15 -5.850 8.697 6.662 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -6.114 11.305 6.003 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.923 10.873 7.690 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -3.693 11.723 5.724 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -4.057 12.443 7.280 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -2.130 10.543 7.167 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -3.254 10.507 8.511 1.00 1.00 H new ATOM 228 N VAL A 16 -4.048 9.701 4.147 1.00 1.00 N ATOM 229 CA VAL A 16 -3.940 9.552 2.662 1.00 1.00 C ATOM 230 C VAL A 16 -3.938 8.076 2.265 1.00 1.00 C ATOM 231 O VAL A 16 -4.659 7.689 1.366 1.00 1.00 O ATOM 232 CB VAL A 16 -2.663 10.250 2.205 1.00 1.00 C ATOM 233 CG1 VAL A 16 -2.366 9.984 0.708 1.00 1.00 C ATOM 234 CG2 VAL A 16 -2.812 11.777 2.410 1.00 1.00 C ATOM 0 H VAL A 16 -3.283 10.212 4.588 1.00 1.00 H new ATOM 0 HA VAL A 16 -4.801 10.011 2.176 1.00 1.00 H new ATOM 0 HB VAL A 16 -1.839 9.853 2.798 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -1.449 10.499 0.422 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -2.247 8.913 0.545 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -3.193 10.353 0.102 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -1.901 12.278 2.084 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -3.656 12.142 1.825 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -2.984 11.987 3.466 1.00 1.00 H new ATOM 244 N CYS A 17 -3.132 7.295 2.943 1.00 1.00 N ATOM 245 CA CYS A 17 -3.097 5.845 2.594 1.00 1.00 C ATOM 246 C CYS A 17 -4.420 5.220 3.042 1.00 1.00 C ATOM 247 O CYS A 17 -4.978 4.429 2.311 1.00 1.00 O ATOM 248 CB CYS A 17 -1.962 5.108 3.303 1.00 1.00 C ATOM 249 SG CYS A 17 -1.813 3.403 2.719 1.00 1.00 S ATOM 0 H CYS A 17 -2.515 7.589 3.700 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.940 5.757 1.519 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -1.023 5.635 3.134 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -2.140 5.111 4.378 1.00 1.00 H new ATOM 254 N LYS A 18 -4.889 5.571 4.222 1.00 1.00 N ATOM 255 CA LYS A 18 -6.187 5.008 4.726 1.00 1.00 C ATOM 256 C LYS A 18 -7.239 5.145 3.604 1.00 1.00 C ATOM 257 O LYS A 18 -8.041 4.269 3.354 1.00 1.00 O ATOM 258 CB LYS A 18 -6.636 5.801 5.967 1.00 1.00 C ATOM 259 CG LYS A 18 -7.856 5.157 6.601 1.00 1.00 C ATOM 260 CD LYS A 18 -8.263 5.891 7.904 1.00 1.00 C ATOM 261 CE LYS A 18 -8.726 7.334 7.607 1.00 1.00 C ATOM 262 NZ LYS A 18 -9.147 7.998 8.873 1.00 1.00 N ATOM 0 H LYS A 18 -4.428 6.223 4.857 1.00 1.00 H new ATOM 0 HA LYS A 18 -6.071 3.960 5.000 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -5.823 5.844 6.692 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.866 6.828 5.685 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.687 5.174 5.896 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -7.645 4.110 6.821 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -9.065 5.343 8.399 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -7.419 5.911 8.593 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -7.917 7.897 7.142 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -9.554 7.322 6.899 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -9.458 8.969 8.669 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -9.932 7.466 9.300 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -8.345 8.023 9.535 1.00 1.00 H new ATOM 276 N GLN A 19 -7.175 6.285 2.967 1.00 1.00 N ATOM 277 CA GLN A 19 -8.106 6.606 1.847 1.00 1.00 C ATOM 278 C GLN A 19 -7.807 5.770 0.586 1.00 1.00 C ATOM 279 O GLN A 19 -8.697 5.153 0.032 1.00 1.00 O ATOM 280 CB GLN A 19 -7.974 8.135 1.576 1.00 1.00 C ATOM 281 CG GLN A 19 -8.878 8.625 0.411 1.00 1.00 C ATOM 282 CD GLN A 19 -8.333 8.152 -0.939 1.00 1.00 C ATOM 283 OE1 GLN A 19 -7.213 8.441 -1.309 1.00 1.00 O ATOM 284 NE2 GLN A 19 -9.093 7.424 -1.709 1.00 1.00 N ATOM 0 H GLN A 19 -6.502 7.021 3.181 1.00 1.00 H new ATOM 0 HA GLN A 19 -9.130 6.352 2.120 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -8.231 8.683 2.483 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -6.935 8.369 1.345 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -9.892 8.250 0.550 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -8.936 9.713 0.423 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -10.035 7.176 -1.408 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -8.745 7.103 -2.613 1.00 1.00 H new ATOM 293 N MET A 20 -6.565 5.778 0.174 1.00 1.00 N ATOM 294 CA MET A 20 -6.085 5.057 -0.999 1.00 1.00 C ATOM 295 C MET A 20 -6.314 3.541 -0.952 1.00 1.00 C ATOM 296 O MET A 20 -6.968 2.969 -1.801 1.00 1.00 O ATOM 297 CB MET A 20 -4.598 5.418 -1.100 1.00 1.00 C ATOM 298 CG MET A 20 -4.164 5.213 -2.503 1.00 1.00 C ATOM 299 SD MET A 20 -2.413 5.440 -2.906 1.00 1.00 S ATOM 300 CE MET A 20 -2.415 7.242 -3.083 1.00 1.00 C ATOM 0 H MET A 20 -5.830 6.299 0.653 1.00 1.00 H new ATOM 0 HA MET A 20 -6.649 5.354 -1.883 1.00 1.00 H new ATOM 0 HB2 MET A 20 -4.437 6.454 -0.800 1.00 1.00 H new ATOM 0 HB3 MET A 20 -4.009 4.796 -0.426 1.00 1.00 H new ATOM 0 HG2 MET A 20 -4.442 4.199 -2.792 1.00 1.00 H new ATOM 0 HG3 MET A 20 -4.740 5.893 -3.131 1.00 1.00 H new ATOM 0 HE1 MET A 20 -1.411 7.584 -3.335 1.00 1.00 H new ATOM 0 HE2 MET A 20 -3.106 7.529 -3.876 1.00 1.00 H new ATOM 0 HE3 MET A 20 -2.729 7.699 -2.145 1.00 1.00 H new ATOM 310 N PHE A 21 -5.744 2.962 0.060 1.00 1.00 N ATOM 311 CA PHE A 21 -5.818 1.500 0.315 1.00 1.00 C ATOM 312 C PHE A 21 -6.660 1.120 1.544 1.00 1.00 C ATOM 313 O PHE A 21 -7.591 0.346 1.435 1.00 1.00 O ATOM 314 CB PHE A 21 -4.386 1.027 0.485 1.00 1.00 C ATOM 315 CG PHE A 21 -3.568 1.261 -0.787 1.00 1.00 C ATOM 316 CD1 PHE A 21 -3.868 0.588 -1.958 1.00 1.00 C ATOM 317 CD2 PHE A 21 -2.514 2.157 -0.783 1.00 1.00 C ATOM 318 CE1 PHE A 21 -3.128 0.807 -3.101 1.00 1.00 C ATOM 319 CE2 PHE A 21 -1.773 2.375 -1.924 1.00 1.00 C ATOM 320 CZ PHE A 21 -2.078 1.701 -3.085 1.00 1.00 C ATOM 0 H PHE A 21 -5.201 3.470 0.758 1.00 1.00 H new ATOM 0 HA PHE A 21 -6.323 1.019 -0.523 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.923 1.554 1.319 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -4.378 -0.034 0.735 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -4.688 -0.114 -1.977 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -2.270 2.691 0.123 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -3.371 0.277 -4.010 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -0.951 3.076 -1.908 1.00 1.00 H new ATOM 0 HZ PHE A 21 -1.497 1.872 -3.980 1.00 1.00 H new ATOM 330 N GLY A 22 -6.298 1.681 2.669 1.00 1.00 N ATOM 331 CA GLY A 22 -7.005 1.417 3.956 1.00 1.00 C ATOM 332 C GLY A 22 -5.972 0.949 4.978 1.00 1.00 C ATOM 333 O GLY A 22 -6.188 0.000 5.701 1.00 1.00 O ATOM 0 H GLY A 22 -5.517 2.332 2.749 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.506 2.319 4.307 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.775 0.658 3.818 1.00 1.00 H new ATOM 337 N LYS A 23 -4.877 1.666 4.983 1.00 1.00 N ATOM 338 CA LYS A 23 -3.738 1.383 5.903 1.00 1.00 C ATOM 339 C LYS A 23 -3.507 2.695 6.679 1.00 1.00 C ATOM 340 O LYS A 23 -2.809 3.563 6.189 1.00 1.00 O ATOM 341 CB LYS A 23 -2.488 1.007 5.068 1.00 1.00 C ATOM 342 CG LYS A 23 -2.831 -0.037 3.986 1.00 1.00 C ATOM 343 CD LYS A 23 -3.294 -1.368 4.623 1.00 1.00 C ATOM 344 CE LYS A 23 -3.813 -2.306 3.521 1.00 1.00 C ATOM 345 NZ LYS A 23 -5.012 -1.709 2.860 1.00 1.00 N ATOM 0 H LYS A 23 -4.723 2.463 4.365 1.00 1.00 H new ATOM 0 HA LYS A 23 -3.938 0.553 6.581 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.080 1.901 4.597 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.714 0.612 5.726 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.616 0.352 3.337 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -1.958 -0.215 3.358 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -2.466 -1.837 5.155 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.079 -1.180 5.356 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.030 -2.480 2.783 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -4.069 -3.275 3.949 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.859 -2.255 3.118 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.127 -0.724 3.173 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.887 -1.731 1.828 1.00 1.00 H new ATOM 359 N PRO A 24 -4.087 2.833 7.853 1.00 1.00 N ATOM 360 CA PRO A 24 -4.136 4.136 8.576 1.00 1.00 C ATOM 361 C PRO A 24 -2.747 4.627 8.993 1.00 1.00 C ATOM 362 O PRO A 24 -2.624 5.688 9.571 1.00 1.00 O ATOM 363 CB PRO A 24 -5.061 3.867 9.758 1.00 1.00 C ATOM 364 CG PRO A 24 -4.750 2.388 10.056 1.00 1.00 C ATOM 365 CD PRO A 24 -4.749 1.759 8.646 1.00 1.00 C ATOM 0 HA PRO A 24 -4.507 4.948 7.950 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -4.840 4.513 10.608 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -6.109 4.023 9.503 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -3.789 2.268 10.555 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -5.503 1.937 10.702 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -4.194 0.821 8.614 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -5.757 1.545 8.290 1.00 1.00 H new ATOM 373 N ASN A 25 -1.749 3.836 8.698 1.00 1.00 N ATOM 374 CA ASN A 25 -0.355 4.160 9.020 1.00 1.00 C ATOM 375 C ASN A 25 0.355 4.298 7.676 1.00 1.00 C ATOM 376 O ASN A 25 0.087 3.574 6.734 1.00 1.00 O ATOM 377 CB ASN A 25 0.170 3.021 9.820 1.00 1.00 C ATOM 378 CG ASN A 25 -0.507 2.970 11.189 1.00 1.00 C ATOM 379 OD1 ASN A 25 -0.399 3.876 11.990 1.00 1.00 O ATOM 380 ND2 ASN A 25 -1.228 1.925 11.494 1.00 1.00 N ATOM 0 H ASN A 25 -1.865 2.940 8.225 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.220 5.076 9.595 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -0.002 2.085 9.288 1.00 1.00 H new ATOM 0 HB3 ASN A 25 1.248 3.123 9.945 1.00 1.00 H new ATOM 0 HD21 ASN A 25 -1.695 1.874 12.399 1.00 1.00 H new ATOM 0 HD22 ASN A 25 -1.324 1.159 10.827 1.00 1.00 H new ATOM 387 N GLY A 26 1.251 5.240 7.649 1.00 1.00 N ATOM 388 CA GLY A 26 2.043 5.515 6.419 1.00 1.00 C ATOM 389 C GLY A 26 3.324 6.269 6.760 1.00 1.00 C ATOM 390 O GLY A 26 3.374 6.964 7.755 1.00 1.00 O ATOM 0 H GLY A 26 1.473 5.843 8.441 1.00 1.00 H new ATOM 0 HA2 GLY A 26 2.289 4.577 5.921 1.00 1.00 H new ATOM 0 HA3 GLY A 26 1.446 6.100 5.719 1.00 1.00 H new ATOM 394 N LYS A 27 4.327 6.116 5.932 1.00 1.00 N ATOM 395 CA LYS A 27 5.618 6.837 6.201 1.00 1.00 C ATOM 396 C LYS A 27 6.076 7.539 4.928 1.00 1.00 C ATOM 397 O LYS A 27 5.433 7.400 3.911 1.00 1.00 O ATOM 398 CB LYS A 27 6.703 5.832 6.701 1.00 1.00 C ATOM 399 CG LYS A 27 6.956 4.694 5.711 1.00 1.00 C ATOM 400 CD LYS A 27 7.856 3.616 6.335 1.00 1.00 C ATOM 401 CE LYS A 27 9.314 4.111 6.429 1.00 1.00 C ATOM 402 NZ LYS A 27 10.170 3.042 7.018 1.00 1.00 N ATOM 0 H LYS A 27 4.314 5.534 5.094 1.00 1.00 H new ATOM 0 HA LYS A 27 5.464 7.582 6.981 1.00 1.00 H new ATOM 0 HB2 LYS A 27 7.635 6.368 6.877 1.00 1.00 H new ATOM 0 HB3 LYS A 27 6.391 5.413 7.658 1.00 1.00 H new ATOM 0 HG2 LYS A 27 6.007 4.251 5.409 1.00 1.00 H new ATOM 0 HG3 LYS A 27 7.425 5.088 4.809 1.00 1.00 H new ATOM 0 HD2 LYS A 27 7.489 3.359 7.329 1.00 1.00 H new ATOM 0 HD3 LYS A 27 7.813 2.707 5.735 1.00 1.00 H new ATOM 0 HE2 LYS A 27 9.681 4.380 5.439 1.00 1.00 H new ATOM 0 HE3 LYS A 27 9.364 5.010 7.043 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 11.152 3.379 7.080 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 9.824 2.805 7.970 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 10.132 2.195 6.415 1.00 1.00 H new ATOM 416 N CYS A 28 7.155 8.274 5.002 1.00 1.00 N ATOM 417 CA CYS A 28 7.666 8.988 3.808 1.00 1.00 C ATOM 418 C CYS A 28 9.025 8.420 3.386 1.00 1.00 C ATOM 419 O CYS A 28 9.690 7.747 4.151 1.00 1.00 O ATOM 420 CB CYS A 28 7.763 10.487 4.156 1.00 1.00 C ATOM 421 SG CYS A 28 8.325 11.640 2.877 1.00 1.00 S ATOM 0 H CYS A 28 7.705 8.408 5.850 1.00 1.00 H new ATOM 0 HA CYS A 28 6.990 8.854 2.963 1.00 1.00 H new ATOM 0 HB2 CYS A 28 6.777 10.814 4.487 1.00 1.00 H new ATOM 0 HB3 CYS A 28 8.434 10.586 5.009 1.00 1.00 H new ATOM 426 N MET A 29 9.382 8.719 2.164 1.00 1.00 N ATOM 427 CA MET A 29 10.654 8.268 1.555 1.00 1.00 C ATOM 428 C MET A 29 11.249 9.480 0.839 1.00 1.00 C ATOM 429 O MET A 29 11.190 9.578 -0.365 1.00 1.00 O ATOM 430 CB MET A 29 10.370 7.110 0.553 1.00 1.00 C ATOM 431 CG MET A 29 9.655 5.942 1.259 1.00 1.00 C ATOM 432 SD MET A 29 9.279 4.485 0.255 1.00 1.00 S ATOM 433 CE MET A 29 10.850 3.610 0.472 1.00 1.00 C ATOM 0 H MET A 29 8.809 9.286 1.540 1.00 1.00 H new ATOM 0 HA MET A 29 11.351 7.890 2.303 1.00 1.00 H new ATOM 0 HB2 MET A 29 9.755 7.476 -0.269 1.00 1.00 H new ATOM 0 HB3 MET A 29 11.307 6.760 0.119 1.00 1.00 H new ATOM 0 HG2 MET A 29 10.272 5.625 2.099 1.00 1.00 H new ATOM 0 HG3 MET A 29 8.720 6.318 1.674 1.00 1.00 H new ATOM 0 HE1 MET A 29 10.835 2.687 -0.107 1.00 1.00 H new ATOM 0 HE2 MET A 29 11.669 4.241 0.127 1.00 1.00 H new ATOM 0 HE3 MET A 29 10.993 3.375 1.527 1.00 1.00 H new ATOM 443 N ASN A 30 11.794 10.354 1.650 1.00 1.00 N ATOM 444 CA ASN A 30 12.444 11.629 1.205 1.00 1.00 C ATOM 445 C ASN A 30 11.802 12.148 -0.085 1.00 1.00 C ATOM 446 O ASN A 30 12.445 12.369 -1.094 1.00 1.00 O ATOM 447 CB ASN A 30 13.959 11.333 1.028 1.00 1.00 C ATOM 448 CG ASN A 30 14.768 12.636 0.909 1.00 1.00 C ATOM 449 OD1 ASN A 30 15.643 12.915 1.836 1.00 1.00 O flip ATOM 450 ND2 ASN A 30 14.618 13.411 -0.006 1.00 1.00 N flip ATOM 0 H ASN A 30 11.815 10.226 2.662 1.00 1.00 H new ATOM 0 HA ASN A 30 12.307 12.417 1.945 1.00 1.00 H new ATOM 0 HB2 ASN A 30 14.321 10.753 1.877 1.00 1.00 H new ATOM 0 HB3 ASN A 30 14.112 10.724 0.137 1.00 1.00 H new ATOM 0 HD21 ASN A 30 13.938 13.209 -0.739 1.00 1.00 H new ATOM 0 HD22 ASN A 30 15.171 14.267 -0.045 1.00 1.00 H new ATOM 457 N GLY A 31 10.509 12.313 0.019 1.00 1.00 N ATOM 458 CA GLY A 31 9.689 12.811 -1.112 1.00 1.00 C ATOM 459 C GLY A 31 8.516 11.931 -1.510 1.00 1.00 C ATOM 460 O GLY A 31 7.496 12.473 -1.884 1.00 1.00 O ATOM 0 H GLY A 31 9.978 12.116 0.867 1.00 1.00 H new ATOM 0 HA2 GLY A 31 9.308 13.799 -0.854 1.00 1.00 H new ATOM 0 HA3 GLY A 31 10.337 12.936 -1.980 1.00 1.00 H new ATOM 464 N LYS A 32 8.643 10.629 -1.451 1.00 1.00 N ATOM 465 CA LYS A 32 7.519 9.764 -1.831 1.00 1.00 C ATOM 466 C LYS A 32 6.966 9.030 -0.618 1.00 1.00 C ATOM 467 O LYS A 32 7.680 8.556 0.230 1.00 1.00 O ATOM 468 CB LYS A 32 7.986 8.767 -2.788 1.00 1.00 C ATOM 469 CG LYS A 32 8.794 9.336 -3.928 1.00 1.00 C ATOM 470 CD LYS A 32 9.145 8.240 -4.964 1.00 1.00 C ATOM 471 CE LYS A 32 10.075 7.172 -4.351 1.00 1.00 C ATOM 472 NZ LYS A 32 10.427 6.158 -5.383 1.00 1.00 N ATOM 0 H LYS A 32 9.487 10.139 -1.153 1.00 1.00 H new ATOM 0 HA LYS A 32 6.737 10.388 -2.264 1.00 1.00 H new ATOM 0 HB2 LYS A 32 8.591 8.029 -2.261 1.00 1.00 H new ATOM 0 HB3 LYS A 32 7.124 8.239 -3.196 1.00 1.00 H new ATOM 0 HG2 LYS A 32 8.232 10.133 -4.414 1.00 1.00 H new ATOM 0 HG3 LYS A 32 9.710 9.782 -3.541 1.00 1.00 H new ATOM 0 HD2 LYS A 32 8.230 7.768 -5.322 1.00 1.00 H new ATOM 0 HD3 LYS A 32 9.629 8.694 -5.829 1.00 1.00 H new ATOM 0 HE2 LYS A 32 10.980 7.642 -3.966 1.00 1.00 H new ATOM 0 HE3 LYS A 32 9.583 6.689 -3.507 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 11.054 5.441 -4.965 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 9.560 5.700 -5.730 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 10.914 6.624 -6.175 1.00 1.00 H new ATOM 486 N CYS A 33 5.675 8.964 -0.616 1.00 1.00 N ATOM 487 CA CYS A 33 4.934 8.289 0.482 1.00 1.00 C ATOM 488 C CYS A 33 5.050 6.759 0.488 1.00 1.00 C ATOM 489 O CYS A 33 5.410 6.148 -0.491 1.00 1.00 O ATOM 490 CB CYS A 33 3.476 8.710 0.381 1.00 1.00 C ATOM 491 SG CYS A 33 2.333 8.034 1.603 1.00 1.00 S ATOM 0 H CYS A 33 5.082 9.358 -1.346 1.00 1.00 H new ATOM 0 HA CYS A 33 5.386 8.602 1.423 1.00 1.00 H new ATOM 0 HB2 CYS A 33 3.434 9.797 0.445 1.00 1.00 H new ATOM 0 HB3 CYS A 33 3.113 8.434 -0.609 1.00 1.00 H new ATOM 496 N ARG A 34 4.732 6.206 1.631 1.00 1.00 N ATOM 497 CA ARG A 34 4.762 4.744 1.867 1.00 1.00 C ATOM 498 C ARG A 34 3.549 4.400 2.743 1.00 1.00 C ATOM 499 O ARG A 34 3.087 5.228 3.508 1.00 1.00 O ATOM 500 CB ARG A 34 6.051 4.444 2.579 1.00 1.00 C ATOM 501 CG ARG A 34 6.198 2.946 2.964 1.00 1.00 C ATOM 502 CD ARG A 34 6.395 2.088 1.708 1.00 1.00 C ATOM 503 NE ARG A 34 6.448 0.655 2.124 1.00 1.00 N ATOM 504 CZ ARG A 34 5.571 -0.189 1.666 1.00 1.00 C ATOM 505 NH1 ARG A 34 5.556 -0.458 0.391 1.00 1.00 N ATOM 506 NH2 ARG A 34 4.736 -0.747 2.496 1.00 1.00 N ATOM 0 H ARG A 34 4.439 6.744 2.446 1.00 1.00 H new ATOM 0 HA ARG A 34 4.713 4.159 0.948 1.00 1.00 H new ATOM 0 HB2 ARG A 34 6.887 4.733 1.942 1.00 1.00 H new ATOM 0 HB3 ARG A 34 6.112 5.053 3.481 1.00 1.00 H new ATOM 0 HG2 ARG A 34 7.047 2.818 3.636 1.00 1.00 H new ATOM 0 HG3 ARG A 34 5.311 2.614 3.504 1.00 1.00 H new ATOM 0 HD2 ARG A 34 5.577 2.250 1.005 1.00 1.00 H new ATOM 0 HD3 ARG A 34 7.315 2.369 1.196 1.00 1.00 H new ATOM 0 HE ARG A 34 7.173 0.338 2.768 1.00 1.00 H new ATOM 0 HH11 ARG A 34 6.226 -0.009 -0.233 1.00 1.00 H new ATOM 0 HH12 ARG A 34 4.874 -1.118 0.017 1.00 1.00 H new ATOM 0 HH21 ARG A 34 4.776 -0.520 3.490 1.00 1.00 H new ATOM 0 HH22 ARG A 34 4.042 -1.411 2.152 1.00 1.00 H new ATOM 520 N CYS A 35 3.092 3.185 2.603 1.00 1.00 N ATOM 521 CA CYS A 35 1.935 2.681 3.370 1.00 1.00 C ATOM 522 C CYS A 35 2.386 1.533 4.274 1.00 1.00 C ATOM 523 O CYS A 35 3.491 1.038 4.160 1.00 1.00 O ATOM 524 CB CYS A 35 0.862 2.181 2.407 1.00 1.00 C ATOM 525 SG CYS A 35 -0.179 3.367 1.534 1.00 1.00 S ATOM 0 H CYS A 35 3.495 2.502 1.962 1.00 1.00 H new ATOM 0 HA CYS A 35 1.525 3.486 3.981 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.360 1.569 1.655 1.00 1.00 H new ATOM 0 HB3 CYS A 35 0.202 1.521 2.969 1.00 1.00 H new ATOM 530 N TYR A 36 1.494 1.156 5.150 1.00 1.00 N ATOM 531 CA TYR A 36 1.750 0.051 6.121 1.00 1.00 C ATOM 532 C TYR A 36 0.716 -1.054 5.902 1.00 1.00 C ATOM 533 O TYR A 36 -0.021 -1.020 4.944 1.00 1.00 O ATOM 534 CB TYR A 36 1.648 0.630 7.539 1.00 1.00 C ATOM 535 CG TYR A 36 2.894 1.456 7.945 1.00 1.00 C ATOM 536 CD1 TYR A 36 3.354 2.527 7.221 1.00 1.00 C ATOM 537 CD2 TYR A 36 3.562 1.101 9.102 1.00 1.00 C ATOM 538 CE1 TYR A 36 4.456 3.230 7.644 1.00 1.00 C ATOM 539 CE2 TYR A 36 4.665 1.805 9.525 1.00 1.00 C ATOM 540 CZ TYR A 36 5.122 2.879 8.797 1.00 1.00 C ATOM 541 OH TYR A 36 6.224 3.587 9.232 1.00 1.00 O ATOM 0 H TYR A 36 0.571 1.581 5.235 1.00 1.00 H new ATOM 0 HA TYR A 36 2.742 -0.377 5.980 1.00 1.00 H new ATOM 0 HB2 TYR A 36 0.762 1.262 7.605 1.00 1.00 H new ATOM 0 HB3 TYR A 36 1.512 -0.185 8.250 1.00 1.00 H new ATOM 0 HD1 TYR A 36 2.847 2.819 6.313 1.00 1.00 H new ATOM 0 HD2 TYR A 36 3.213 0.259 9.682 1.00 1.00 H new ATOM 0 HE1 TYR A 36 4.805 4.071 7.063 1.00 1.00 H new ATOM 0 HE2 TYR A 36 5.174 1.514 10.432 1.00 1.00 H new ATOM 0 HH TYR A 36 6.559 3.192 10.064 1.00 1.00 H new ATOM 551 N SER A 37 0.705 -2.008 6.798 1.00 1.00 N ATOM 552 CA SER A 37 -0.247 -3.154 6.703 1.00 1.00 C ATOM 553 C SER A 37 -1.250 -3.070 7.868 1.00 1.00 C ATOM 554 O SER A 37 -2.430 -3.015 7.562 1.00 1.00 O ATOM 555 CB SER A 37 0.539 -4.470 6.770 1.00 1.00 C ATOM 556 OG SER A 37 1.391 -4.411 5.635 1.00 1.00 O ATOM 557 OXT SER A 37 -0.785 -3.063 8.998 1.00 1.00 O ATOM 0 H SER A 37 1.327 -2.041 7.606 1.00 1.00 H new ATOM 0 HA SER A 37 -0.791 -3.115 5.759 1.00 1.00 H new ATOM 0 HB2 SER A 37 1.110 -4.549 7.695 1.00 1.00 H new ATOM 0 HB3 SER A 37 -0.123 -5.335 6.729 1.00 1.00 H new ATOM 0 HG SER A 37 1.941 -5.222 5.596 1.00 1.00 H new TER 563 SER A 37