USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 299 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ 159:sc= 1.22 (180deg=0.569) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 38:sc= 1.21 USER MOD Single : A 13 ASN :FLIP amide:sc= -2.64 F(o=-7.1!,f=-2.6) USER MOD Single : A 14 TYR OH : rot 163:sc= 0.0698 USER MOD Single : A 15 THR OG1 : rot 172:sc= 1.03 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -1.28 F(o=-2!,f=-1.3) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -130:sc= -5.34! (180deg=-9.67!) USER MOD Single : A 31 HIS : no HD1:sc= -4.35! C(o=-4.4!,f=-4.6!) USER MOD Single : A 34 SER OG : rot -24:sc= 0.331 USER MOD Single : A 37 ASN : amide:sc= -0.186 X(o=-0.19,f=0) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 44 THR OG1 : rot 21:sc= -0.0585 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.183 2.026 -0.388 1.00 0.00 N ATOM 2 CA ASP A 1 2.268 1.869 -1.392 1.00 0.00 C ATOM 3 C ASP A 1 2.896 0.488 -1.237 1.00 0.00 C ATOM 4 O ASP A 1 3.298 0.097 -0.156 1.00 0.00 O ATOM 5 CB ASP A 1 3.394 2.889 -1.216 1.00 0.00 C ATOM 6 CG ASP A 1 2.888 4.323 -1.207 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.821 4.507 -0.646 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.604 5.137 -1.755 1.00 0.00 O ATOM 0 H1 ASP A 1 0.994 3.037 -0.237 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.320 1.560 -0.734 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.475 1.590 0.510 1.00 0.00 H new ATOM 0 HA ASP A 1 1.810 2.015 -2.370 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.919 2.687 -0.283 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.118 2.768 -2.022 1.00 0.00 H new ATOM 15 N LYS A 2 2.985 -0.219 -2.328 1.00 0.00 N ATOM 16 CA LYS A 2 3.578 -1.596 -2.276 1.00 0.00 C ATOM 17 C LYS A 2 5.068 -1.561 -2.638 1.00 0.00 C ATOM 18 O LYS A 2 5.479 -0.741 -3.419 1.00 0.00 O ATOM 19 CB LYS A 2 2.766 -2.461 -3.267 1.00 0.00 C ATOM 20 CG LYS A 2 2.035 -3.608 -2.527 1.00 0.00 C ATOM 21 CD LYS A 2 3.031 -4.764 -2.261 1.00 0.00 C ATOM 22 CE LYS A 2 2.395 -5.796 -1.310 1.00 0.00 C ATOM 23 NZ LYS A 2 3.322 -6.965 -1.146 1.00 0.00 N ATOM 0 H LYS A 2 2.677 0.089 -3.250 1.00 0.00 H new ATOM 0 HA LYS A 2 3.522 -2.016 -1.272 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.040 -1.838 -3.789 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.432 -2.877 -4.023 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.623 -3.244 -1.586 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.197 -3.966 -3.125 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.305 -5.243 -3.201 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.949 -4.371 -1.824 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.195 -5.338 -0.341 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.437 -6.131 -1.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.892 -7.661 -0.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.491 -7.406 -2.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.226 -6.638 -0.748 1.00 0.00 H new ATOM 37 N LEU A 3 5.861 -2.436 -2.082 1.00 0.00 N ATOM 38 CA LEU A 3 7.327 -2.433 -2.415 1.00 0.00 C ATOM 39 C LEU A 3 7.683 -3.628 -3.303 1.00 0.00 C ATOM 40 O LEU A 3 7.670 -4.757 -2.850 1.00 0.00 O ATOM 41 CB LEU A 3 8.110 -2.489 -1.098 1.00 0.00 C ATOM 42 CG LEU A 3 9.641 -2.449 -1.343 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.031 -1.191 -2.077 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.367 -2.477 -0.022 1.00 0.00 C ATOM 0 H LEU A 3 5.567 -3.150 -1.416 1.00 0.00 H new ATOM 0 HA LEU A 3 7.583 -1.529 -2.967 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.820 -1.650 -0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.851 -3.400 -0.558 1.00 0.00 H new ATOM 0 HG LEU A 3 9.912 -3.317 -1.944 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.109 -1.183 -2.238 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.520 -1.158 -3.039 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.747 -0.321 -1.485 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.442 -2.449 -0.197 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.073 -1.612 0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.111 -3.390 0.515 1.00 0.00 H new ATOM 56 N ILE A 4 8.001 -3.356 -4.542 1.00 0.00 N ATOM 57 CA ILE A 4 8.360 -4.472 -5.477 1.00 0.00 C ATOM 58 C ILE A 4 9.890 -4.602 -5.633 1.00 0.00 C ATOM 59 O ILE A 4 10.394 -5.642 -6.018 1.00 0.00 O ATOM 60 CB ILE A 4 7.689 -4.204 -6.852 1.00 0.00 C ATOM 61 CG1 ILE A 4 8.246 -2.936 -7.528 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.188 -4.074 -6.741 1.00 0.00 C ATOM 63 CD1 ILE A 4 8.827 -3.412 -8.833 1.00 0.00 C ATOM 0 H ILE A 4 8.029 -2.420 -4.947 1.00 0.00 H new ATOM 0 HA ILE A 4 7.998 -5.414 -5.066 1.00 0.00 H new ATOM 0 HB ILE A 4 7.925 -5.073 -7.466 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.460 -2.199 -7.692 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.006 -2.460 -6.908 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.765 -3.887 -7.728 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.772 -4.997 -6.336 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.943 -3.244 -6.078 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.245 -2.564 -9.376 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.613 -4.141 -8.637 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.044 -3.876 -9.432 1.00 0.00 H new ATOM 75 N GLY A 5 10.607 -3.552 -5.330 1.00 0.00 N ATOM 76 CA GLY A 5 12.103 -3.590 -5.455 1.00 0.00 C ATOM 77 C GLY A 5 12.718 -2.462 -4.629 1.00 0.00 C ATOM 78 O GLY A 5 12.027 -1.616 -4.100 1.00 0.00 O ATOM 0 H GLY A 5 10.225 -2.666 -5.000 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.482 -4.553 -5.112 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.393 -3.488 -6.501 1.00 0.00 H new ATOM 82 N SER A 6 14.014 -2.442 -4.545 1.00 0.00 N ATOM 83 CA SER A 6 14.744 -1.399 -3.755 1.00 0.00 C ATOM 84 C SER A 6 15.027 -0.202 -4.666 1.00 0.00 C ATOM 85 O SER A 6 14.545 -0.132 -5.778 1.00 0.00 O ATOM 86 CB SER A 6 16.072 -2.020 -3.259 1.00 0.00 C ATOM 87 OG SER A 6 16.778 -1.084 -2.458 1.00 0.00 O ATOM 0 H SER A 6 14.622 -3.122 -5.002 1.00 0.00 H new ATOM 0 HA SER A 6 14.153 -1.064 -2.903 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.868 -2.923 -2.683 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.684 -2.317 -4.111 1.00 0.00 H new ATOM 0 HG SER A 6 16.143 -0.576 -1.912 1.00 0.00 H new ATOM 93 N CYS A 7 15.810 0.721 -4.180 1.00 0.00 N ATOM 94 CA CYS A 7 16.153 1.925 -4.995 1.00 0.00 C ATOM 95 C CYS A 7 17.648 2.252 -4.829 1.00 0.00 C ATOM 96 O CYS A 7 18.064 3.382 -4.960 1.00 0.00 O ATOM 97 CB CYS A 7 15.265 3.097 -4.529 1.00 0.00 C ATOM 98 SG CYS A 7 15.381 4.667 -5.422 1.00 0.00 S ATOM 0 H CYS A 7 16.229 0.695 -3.251 1.00 0.00 H new ATOM 0 HA CYS A 7 15.969 1.741 -6.053 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.227 2.766 -4.572 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.494 3.292 -3.481 1.00 0.00 H new ATOM 103 N VAL A 8 18.433 1.245 -4.557 1.00 0.00 N ATOM 104 CA VAL A 8 19.905 1.450 -4.377 1.00 0.00 C ATOM 105 C VAL A 8 20.677 0.757 -5.518 1.00 0.00 C ATOM 106 O VAL A 8 21.003 -0.412 -5.429 1.00 0.00 O ATOM 107 CB VAL A 8 20.317 0.858 -2.988 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.710 1.319 -2.626 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.361 1.294 -1.905 1.00 0.00 C ATOM 0 H VAL A 8 18.118 0.281 -4.450 1.00 0.00 H new ATOM 0 HA VAL A 8 20.147 2.512 -4.407 1.00 0.00 H new ATOM 0 HB VAL A 8 20.289 -0.229 -3.066 1.00 0.00 H new ATOM 0 HG11 VAL A 8 21.991 0.904 -1.658 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.415 0.979 -3.385 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.731 2.408 -2.573 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.672 0.867 -0.951 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.363 2.382 -1.834 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.356 0.948 -2.146 1.00 0.00 H new ATOM 119 N TRP A 9 20.928 1.473 -6.573 1.00 0.00 N ATOM 120 CA TRP A 9 21.681 0.930 -7.756 1.00 0.00 C ATOM 121 C TRP A 9 22.944 0.157 -7.286 1.00 0.00 C ATOM 122 O TRP A 9 23.994 0.739 -7.099 1.00 0.00 O ATOM 123 CB TRP A 9 22.053 2.140 -8.647 1.00 0.00 C ATOM 124 CG TRP A 9 21.843 1.851 -10.143 1.00 0.00 C ATOM 125 CD1 TRP A 9 21.095 2.664 -10.939 1.00 0.00 C ATOM 126 CD2 TRP A 9 22.327 0.822 -10.885 1.00 0.00 C ATOM 127 NE1 TRP A 9 21.169 2.081 -12.118 1.00 0.00 N ATOM 128 CE2 TRP A 9 21.881 0.971 -12.198 1.00 0.00 C ATOM 129 CE3 TRP A 9 23.132 -0.272 -10.572 1.00 0.00 C ATOM 130 CZ2 TRP A 9 22.229 0.049 -13.182 1.00 0.00 C ATOM 131 CZ3 TRP A 9 23.483 -1.197 -11.549 1.00 0.00 C ATOM 132 CH2 TRP A 9 23.033 -1.038 -12.855 1.00 0.00 C ATOM 0 H TRP A 9 20.637 2.445 -6.677 1.00 0.00 H new ATOM 0 HA TRP A 9 21.074 0.222 -8.320 1.00 0.00 H new ATOM 0 HB2 TRP A 9 21.450 3.000 -8.357 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.095 2.409 -8.474 1.00 0.00 H new ATOM 0 HD1 TRP A 9 20.569 3.568 -10.669 1.00 0.00 H new ATOM 0 HE1 TRP A 9 20.697 2.470 -12.934 1.00 0.00 H new ATOM 0 HE3 TRP A 9 23.487 -0.403 -9.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 21.876 0.177 -14.195 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 24.107 -2.041 -11.293 1.00 0.00 H new ATOM 0 HH2 TRP A 9 23.307 -1.756 -13.613 1.00 0.00 H new ATOM 143 N GLY A 10 22.825 -1.131 -7.105 1.00 0.00 N ATOM 144 CA GLY A 10 23.999 -1.948 -6.647 1.00 0.00 C ATOM 145 C GLY A 10 23.506 -3.175 -5.879 1.00 0.00 C ATOM 146 O GLY A 10 24.140 -4.212 -5.898 1.00 0.00 O ATOM 0 H GLY A 10 21.965 -1.659 -7.254 1.00 0.00 H new ATOM 0 HA2 GLY A 10 24.594 -2.259 -7.505 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.647 -1.345 -6.011 1.00 0.00 H new ATOM 150 N ALA A 11 22.384 -3.033 -5.221 1.00 0.00 N ATOM 151 CA ALA A 11 21.820 -4.184 -4.440 1.00 0.00 C ATOM 152 C ALA A 11 21.200 -5.194 -5.426 1.00 0.00 C ATOM 153 O ALA A 11 20.878 -4.844 -6.546 1.00 0.00 O ATOM 154 CB ALA A 11 20.748 -3.657 -3.516 1.00 0.00 C ATOM 0 H ALA A 11 21.833 -2.175 -5.188 1.00 0.00 H new ATOM 0 HA ALA A 11 22.601 -4.673 -3.858 1.00 0.00 H new ATOM 0 HB1 ALA A 11 20.327 -4.481 -2.940 1.00 0.00 H new ATOM 0 HB2 ALA A 11 21.182 -2.924 -2.836 1.00 0.00 H new ATOM 0 HB3 ALA A 11 19.961 -3.185 -4.104 1.00 0.00 H new ATOM 160 N VAL A 12 21.006 -6.413 -5.003 1.00 0.00 N ATOM 161 CA VAL A 12 20.411 -7.435 -5.927 1.00 0.00 C ATOM 162 C VAL A 12 18.868 -7.341 -5.945 1.00 0.00 C ATOM 163 O VAL A 12 18.174 -8.334 -5.875 1.00 0.00 O ATOM 164 CB VAL A 12 20.876 -8.856 -5.451 1.00 0.00 C ATOM 165 CG1 VAL A 12 22.375 -8.978 -5.597 1.00 0.00 C ATOM 166 CG2 VAL A 12 20.506 -9.087 -4.002 1.00 0.00 C ATOM 0 H VAL A 12 21.230 -6.749 -4.066 1.00 0.00 H new ATOM 0 HA VAL A 12 20.754 -7.251 -6.945 1.00 0.00 H new ATOM 0 HB VAL A 12 20.376 -9.601 -6.069 1.00 0.00 H new ATOM 0 HG11 VAL A 12 22.694 -9.966 -5.265 1.00 0.00 H new ATOM 0 HG12 VAL A 12 22.651 -8.839 -6.642 1.00 0.00 H new ATOM 0 HG13 VAL A 12 22.863 -8.216 -4.989 1.00 0.00 H new ATOM 0 HG21 VAL A 12 20.839 -10.079 -3.695 1.00 0.00 H new ATOM 0 HG22 VAL A 12 20.988 -8.334 -3.379 1.00 0.00 H new ATOM 0 HG23 VAL A 12 19.424 -9.015 -3.887 1.00 0.00 H new ATOM 176 N ASN A 13 18.366 -6.136 -6.022 1.00 0.00 N ATOM 177 CA ASN A 13 16.875 -5.939 -6.052 1.00 0.00 C ATOM 178 C ASN A 13 16.508 -4.519 -6.487 1.00 0.00 C ATOM 179 O ASN A 13 15.453 -4.035 -6.144 1.00 0.00 O ATOM 180 CB ASN A 13 16.285 -6.198 -4.648 1.00 0.00 C ATOM 181 CG ASN A 13 16.865 -5.244 -3.590 1.00 0.00 C ATOM 182 OD1 ASN A 13 17.670 -4.273 -3.909 1.00 0.00 O flip ATOM 183 ND2 ASN A 13 16.581 -5.370 -2.419 1.00 0.00 N flip ATOM 0 H ASN A 13 18.917 -5.279 -6.066 1.00 0.00 H new ATOM 0 HA ASN A 13 16.462 -6.644 -6.773 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.202 -6.083 -4.684 1.00 0.00 H new ATOM 0 HB3 ASN A 13 16.487 -7.228 -4.355 1.00 0.00 H new ATOM 0 HD21 ASN A 13 15.953 -6.118 -2.124 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.970 -4.728 -1.728 1.00 0.00 H new ATOM 190 N TYR A 14 17.372 -3.855 -7.205 1.00 0.00 N ATOM 191 CA TYR A 14 17.049 -2.457 -7.650 1.00 0.00 C ATOM 192 C TYR A 14 16.239 -2.491 -8.936 1.00 0.00 C ATOM 193 O TYR A 14 16.475 -3.320 -9.793 1.00 0.00 O ATOM 194 CB TYR A 14 18.377 -1.722 -7.844 1.00 0.00 C ATOM 195 CG TYR A 14 18.289 -0.306 -8.448 1.00 0.00 C ATOM 196 CD1 TYR A 14 17.954 0.765 -7.653 1.00 0.00 C ATOM 197 CD2 TYR A 14 18.569 -0.076 -9.779 1.00 0.00 C ATOM 198 CE1 TYR A 14 17.896 2.059 -8.144 1.00 0.00 C ATOM 199 CE2 TYR A 14 18.515 1.204 -10.288 1.00 0.00 C ATOM 200 CZ TYR A 14 18.183 2.276 -9.482 1.00 0.00 C ATOM 201 OH TYR A 14 18.160 3.539 -10.030 1.00 0.00 O ATOM 0 H TYR A 14 18.280 -4.210 -7.504 1.00 0.00 H new ATOM 0 HA TYR A 14 16.444 -1.938 -6.906 1.00 0.00 H new ATOM 0 HB2 TYR A 14 18.874 -1.652 -6.877 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.014 -2.330 -8.486 1.00 0.00 H new ATOM 0 HD1 TYR A 14 17.729 0.591 -6.611 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.831 -0.901 -10.424 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.632 2.882 -7.497 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.735 1.371 -11.332 1.00 0.00 H new ATOM 0 HH TYR A 14 18.641 3.534 -10.884 1.00 0.00 H new ATOM 211 N THR A 15 15.309 -1.591 -9.057 1.00 0.00 N ATOM 212 CA THR A 15 14.460 -1.526 -10.271 1.00 0.00 C ATOM 213 C THR A 15 14.932 -0.427 -11.225 1.00 0.00 C ATOM 214 O THR A 15 14.673 0.732 -10.979 1.00 0.00 O ATOM 215 CB THR A 15 13.010 -1.242 -9.839 1.00 0.00 C ATOM 216 OG1 THR A 15 13.053 -0.303 -8.769 1.00 0.00 O ATOM 217 CG2 THR A 15 12.353 -2.456 -9.240 1.00 0.00 C ATOM 0 H THR A 15 15.098 -0.885 -8.352 1.00 0.00 H new ATOM 0 HA THR A 15 14.527 -2.478 -10.798 1.00 0.00 H new ATOM 0 HB THR A 15 12.466 -0.905 -10.721 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.143 -0.009 -8.555 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.332 -2.211 -8.949 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.338 -3.261 -9.975 1.00 0.00 H new ATOM 0 HG23 THR A 15 12.913 -2.777 -8.362 1.00 0.00 H new ATOM 225 N SER A 16 15.615 -0.787 -12.283 1.00 0.00 N ATOM 226 CA SER A 16 16.098 0.244 -13.271 1.00 0.00 C ATOM 227 C SER A 16 14.895 1.111 -13.688 1.00 0.00 C ATOM 228 O SER A 16 15.003 2.308 -13.876 1.00 0.00 O ATOM 229 CB SER A 16 16.683 -0.480 -14.488 1.00 0.00 C ATOM 230 OG SER A 16 17.271 0.560 -15.257 1.00 0.00 O ATOM 0 H SER A 16 15.862 -1.750 -12.511 1.00 0.00 H new ATOM 0 HA SER A 16 16.868 0.879 -12.833 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.422 -1.224 -14.192 1.00 0.00 H new ATOM 0 HB3 SER A 16 15.910 -1.004 -15.050 1.00 0.00 H new ATOM 0 HG SER A 16 17.676 0.181 -16.065 1.00 0.00 H new ATOM 236 N ASP A 17 13.766 0.470 -13.845 1.00 0.00 N ATOM 237 CA ASP A 17 12.556 1.245 -14.229 1.00 0.00 C ATOM 238 C ASP A 17 11.466 0.902 -13.207 1.00 0.00 C ATOM 239 O ASP A 17 10.734 -0.059 -13.325 1.00 0.00 O ATOM 240 CB ASP A 17 12.086 0.907 -15.644 1.00 0.00 C ATOM 241 CG ASP A 17 11.022 1.970 -16.040 1.00 0.00 C ATOM 242 OD1 ASP A 17 10.412 2.587 -15.159 1.00 0.00 O ATOM 243 OD2 ASP A 17 10.881 2.096 -17.242 1.00 0.00 O ATOM 0 H ASP A 17 13.633 -0.534 -13.727 1.00 0.00 H new ATOM 0 HA ASP A 17 12.782 2.311 -14.228 1.00 0.00 H new ATOM 0 HB2 ASP A 17 12.923 0.922 -16.342 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.660 -0.096 -15.679 1.00 0.00 H new ATOM 248 N CYS A 18 11.399 1.709 -12.181 1.00 0.00 N ATOM 249 CA CYS A 18 10.384 1.487 -11.110 1.00 0.00 C ATOM 250 C CYS A 18 8.978 1.291 -11.700 1.00 0.00 C ATOM 251 O CYS A 18 8.385 0.250 -11.486 1.00 0.00 O ATOM 252 CB CYS A 18 10.417 2.661 -10.131 1.00 0.00 C ATOM 253 SG CYS A 18 9.581 2.410 -8.543 1.00 0.00 S ATOM 0 H CYS A 18 12.007 2.516 -12.038 1.00 0.00 H new ATOM 0 HA CYS A 18 10.631 0.570 -10.574 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.459 2.911 -9.933 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.969 3.526 -10.620 1.00 0.00 H new ATOM 258 N ASN A 19 8.461 2.244 -12.436 1.00 0.00 N ATOM 259 CA ASN A 19 7.090 2.044 -13.016 1.00 0.00 C ATOM 260 C ASN A 19 7.170 0.997 -14.137 1.00 0.00 C ATOM 261 O ASN A 19 6.197 0.336 -14.419 1.00 0.00 O ATOM 262 CB ASN A 19 6.535 3.351 -13.615 1.00 0.00 C ATOM 263 CG ASN A 19 5.073 3.171 -14.107 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.409 2.048 -13.991 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.493 4.100 -14.628 1.00 0.00 N flip ATOM 0 H ASN A 19 8.912 3.131 -12.658 1.00 0.00 H new ATOM 0 HA ASN A 19 6.428 1.716 -12.214 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.574 4.142 -12.866 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.164 3.668 -14.447 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.966 4.997 -14.742 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.533 3.985 -14.952 1.00 0.00 H new ATOM 272 N GLY A 20 8.304 0.856 -14.761 1.00 0.00 N ATOM 273 CA GLY A 20 8.438 -0.155 -15.859 1.00 0.00 C ATOM 274 C GLY A 20 8.146 -1.533 -15.263 1.00 0.00 C ATOM 275 O GLY A 20 7.333 -2.290 -15.762 1.00 0.00 O ATOM 0 H GLY A 20 9.147 1.394 -14.563 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.743 0.066 -16.669 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.441 -0.127 -16.284 1.00 0.00 H new ATOM 279 N GLU A 21 8.812 -1.848 -14.186 1.00 0.00 N ATOM 280 CA GLU A 21 8.580 -3.179 -13.540 1.00 0.00 C ATOM 281 C GLU A 21 7.160 -3.203 -12.958 1.00 0.00 C ATOM 282 O GLU A 21 6.416 -4.138 -13.177 1.00 0.00 O ATOM 283 CB GLU A 21 9.638 -3.375 -12.448 1.00 0.00 C ATOM 284 CG GLU A 21 9.697 -4.873 -11.961 1.00 0.00 C ATOM 285 CD GLU A 21 9.760 -5.897 -13.125 1.00 0.00 C ATOM 286 OE1 GLU A 21 10.789 -6.016 -13.763 1.00 0.00 O ATOM 287 OE2 GLU A 21 8.755 -6.550 -13.352 1.00 0.00 O ATOM 0 H GLU A 21 9.500 -1.252 -13.727 1.00 0.00 H new ATOM 0 HA GLU A 21 8.667 -3.992 -14.260 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.615 -3.077 -12.829 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.414 -2.725 -11.602 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.570 -5.006 -11.323 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.820 -5.083 -11.349 1.00 0.00 H new ATOM 294 N CYS A 22 6.808 -2.176 -12.230 1.00 0.00 N ATOM 295 CA CYS A 22 5.436 -2.112 -11.627 1.00 0.00 C ATOM 296 C CYS A 22 4.371 -2.370 -12.730 1.00 0.00 C ATOM 297 O CYS A 22 3.481 -3.192 -12.590 1.00 0.00 O ATOM 298 CB CYS A 22 5.315 -0.729 -10.990 1.00 0.00 C ATOM 299 SG CYS A 22 4.133 -0.612 -9.629 1.00 0.00 S ATOM 0 H CYS A 22 7.408 -1.377 -12.025 1.00 0.00 H new ATOM 0 HA CYS A 22 5.271 -2.875 -10.866 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.297 -0.427 -10.625 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.029 -0.015 -11.762 1.00 0.00 H new ATOM 304 N LYS A 23 4.485 -1.665 -13.822 1.00 0.00 N ATOM 305 CA LYS A 23 3.527 -1.832 -14.962 1.00 0.00 C ATOM 306 C LYS A 23 3.615 -3.298 -15.404 1.00 0.00 C ATOM 307 O LYS A 23 2.614 -3.934 -15.670 1.00 0.00 O ATOM 308 CB LYS A 23 3.929 -0.901 -16.139 1.00 0.00 C ATOM 309 CG LYS A 23 2.794 -0.865 -17.199 1.00 0.00 C ATOM 310 CD LYS A 23 1.566 -0.162 -16.573 1.00 0.00 C ATOM 311 CE LYS A 23 0.353 -0.240 -17.494 1.00 0.00 C ATOM 312 NZ LYS A 23 -0.815 0.330 -16.751 1.00 0.00 N ATOM 0 H LYS A 23 5.213 -0.968 -13.979 1.00 0.00 H new ATOM 0 HA LYS A 23 2.513 -1.572 -14.659 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.123 0.105 -15.768 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.853 -1.256 -16.595 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.124 -0.331 -18.090 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.534 -1.876 -17.511 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.328 -0.625 -15.615 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.806 0.882 -16.371 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.533 0.319 -18.412 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.157 -1.273 -17.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.662 0.292 -17.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.980 -0.224 -15.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.616 1.319 -16.497 1.00 0.00 H new ATOM 326 N ARG A 24 4.820 -3.805 -15.490 1.00 0.00 N ATOM 327 CA ARG A 24 5.032 -5.225 -15.890 1.00 0.00 C ATOM 328 C ARG A 24 4.278 -6.131 -14.891 1.00 0.00 C ATOM 329 O ARG A 24 3.891 -7.231 -15.220 1.00 0.00 O ATOM 330 CB ARG A 24 6.553 -5.546 -15.836 1.00 0.00 C ATOM 331 CG ARG A 24 6.966 -6.402 -17.044 1.00 0.00 C ATOM 332 CD ARG A 24 7.700 -7.699 -16.601 1.00 0.00 C ATOM 333 NE ARG A 24 9.053 -7.373 -16.026 1.00 0.00 N ATOM 334 CZ ARG A 24 10.123 -7.802 -16.621 1.00 0.00 C ATOM 335 NH1 ARG A 24 10.414 -7.296 -17.783 1.00 0.00 N ATOM 336 NH2 ARG A 24 10.817 -8.713 -16.009 1.00 0.00 N ATOM 0 H ARG A 24 5.676 -3.285 -15.297 1.00 0.00 H new ATOM 0 HA ARG A 24 4.662 -5.395 -16.901 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.126 -4.619 -15.827 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.787 -6.074 -14.912 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.082 -6.664 -17.625 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.616 -5.820 -17.698 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.101 -8.227 -15.859 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.813 -8.368 -17.454 1.00 0.00 H new ATOM 0 HE ARG A 24 9.128 -6.818 -15.173 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.809 -6.587 -18.196 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.247 -7.609 -18.281 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.513 -9.061 -15.100 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.666 -9.081 -16.438 1.00 0.00 H new ATOM 350 N ARG A 25 4.098 -5.640 -13.694 1.00 0.00 N ATOM 351 CA ARG A 25 3.383 -6.402 -12.614 1.00 0.00 C ATOM 352 C ARG A 25 1.879 -6.160 -12.702 1.00 0.00 C ATOM 353 O ARG A 25 1.151 -6.571 -11.820 1.00 0.00 O ATOM 354 CB ARG A 25 3.791 -5.903 -11.208 1.00 0.00 C ATOM 355 CG ARG A 25 5.295 -5.895 -10.986 1.00 0.00 C ATOM 356 CD ARG A 25 5.603 -6.957 -9.922 1.00 0.00 C ATOM 357 NE ARG A 25 6.940 -7.502 -10.258 1.00 0.00 N ATOM 358 CZ ARG A 25 6.991 -8.640 -10.874 1.00 0.00 C ATOM 359 NH1 ARG A 25 6.616 -9.727 -10.274 1.00 0.00 N ATOM 360 NH2 ARG A 25 7.420 -8.620 -12.096 1.00 0.00 N ATOM 0 H ARG A 25 4.424 -4.717 -13.407 1.00 0.00 H new ATOM 0 HA ARG A 25 3.644 -7.451 -12.755 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.404 -4.895 -11.061 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.323 -6.537 -10.455 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.822 -6.116 -11.914 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.630 -4.912 -10.656 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.600 -6.520 -8.923 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.849 -7.744 -9.928 1.00 0.00 H new ATOM 0 HE ARG A 25 7.792 -6.997 -10.012 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.279 -9.688 -9.312 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.658 -10.621 -10.764 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.697 -7.737 -12.525 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.481 -9.487 -12.629 1.00 0.00 H new ATOM 374 N GLY A 26 1.425 -5.499 -13.728 1.00 0.00 N ATOM 375 CA GLY A 26 -0.037 -5.231 -13.835 1.00 0.00 C ATOM 376 C GLY A 26 -0.406 -4.248 -12.701 1.00 0.00 C ATOM 377 O GLY A 26 -1.569 -4.097 -12.382 1.00 0.00 O ATOM 0 H GLY A 26 1.995 -5.135 -14.491 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.280 -4.804 -14.808 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.606 -6.156 -13.742 1.00 0.00 H new ATOM 381 N TYR A 27 0.573 -3.587 -12.119 1.00 0.00 N ATOM 382 CA TYR A 27 0.279 -2.620 -11.005 1.00 0.00 C ATOM 383 C TYR A 27 0.011 -1.224 -11.609 1.00 0.00 C ATOM 384 O TYR A 27 0.278 -0.974 -12.771 1.00 0.00 O ATOM 385 CB TYR A 27 1.503 -2.528 -10.042 1.00 0.00 C ATOM 386 CG TYR A 27 1.773 -3.773 -9.158 1.00 0.00 C ATOM 387 CD1 TYR A 27 1.178 -5.012 -9.339 1.00 0.00 C ATOM 388 CD2 TYR A 27 2.682 -3.638 -8.124 1.00 0.00 C ATOM 389 CE1 TYR A 27 1.488 -6.076 -8.506 1.00 0.00 C ATOM 390 CE2 TYR A 27 2.987 -4.699 -7.298 1.00 0.00 C ATOM 391 CZ TYR A 27 2.398 -5.925 -7.478 1.00 0.00 C ATOM 392 OH TYR A 27 2.729 -6.966 -6.634 1.00 0.00 O ATOM 0 H TYR A 27 1.559 -3.675 -12.366 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.593 -2.966 -10.449 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.394 -2.331 -10.638 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.361 -1.668 -9.388 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.465 -5.150 -10.138 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.161 -2.684 -7.961 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.013 -7.033 -8.663 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.700 -4.563 -6.498 1.00 0.00 H new ATOM 0 HH TYR A 27 3.388 -6.658 -5.977 1.00 0.00 H new ATOM 402 N LYS A 28 -0.513 -0.343 -10.796 1.00 0.00 N ATOM 403 CA LYS A 28 -0.820 1.049 -11.258 1.00 0.00 C ATOM 404 C LYS A 28 0.471 1.749 -11.723 1.00 0.00 C ATOM 405 O LYS A 28 0.600 2.166 -12.857 1.00 0.00 O ATOM 406 CB LYS A 28 -1.417 1.873 -10.097 1.00 0.00 C ATOM 407 CG LYS A 28 -2.704 1.258 -9.480 1.00 0.00 C ATOM 408 CD LYS A 28 -2.994 1.981 -8.124 1.00 0.00 C ATOM 409 CE LYS A 28 -4.399 1.633 -7.585 1.00 0.00 C ATOM 410 NZ LYS A 28 -4.496 0.169 -7.339 1.00 0.00 N ATOM 0 H LYS A 28 -0.745 -0.529 -9.820 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.532 0.985 -12.081 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.665 1.976 -9.315 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.643 2.877 -10.456 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.546 1.378 -10.162 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.574 0.188 -9.319 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.241 1.695 -7.390 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.913 3.059 -8.261 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.590 2.180 -6.662 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.160 1.942 -8.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.357 -0.202 -7.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.663 -0.307 -7.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.535 -0.009 -6.315 1.00 0.00 H new ATOM 424 N GLY A 29 1.404 1.863 -10.818 1.00 0.00 N ATOM 425 CA GLY A 29 2.706 2.525 -11.135 1.00 0.00 C ATOM 426 C GLY A 29 3.604 2.487 -9.900 1.00 0.00 C ATOM 427 O GLY A 29 3.208 1.919 -8.903 1.00 0.00 O ATOM 0 H GLY A 29 1.321 1.522 -9.860 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.192 2.017 -11.968 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.537 3.556 -11.445 1.00 0.00 H new ATOM 431 N GLY A 30 4.772 3.071 -9.969 1.00 0.00 N ATOM 432 CA GLY A 30 5.686 3.065 -8.794 1.00 0.00 C ATOM 433 C GLY A 30 6.847 4.012 -9.029 1.00 0.00 C ATOM 434 O GLY A 30 7.029 4.520 -10.118 1.00 0.00 O ATOM 0 H GLY A 30 5.131 3.553 -10.793 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.141 3.362 -7.898 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.060 2.056 -8.620 1.00 0.00 H new ATOM 438 N HIS A 31 7.607 4.249 -8.003 1.00 0.00 N ATOM 439 CA HIS A 31 8.793 5.174 -8.090 1.00 0.00 C ATOM 440 C HIS A 31 9.549 5.162 -6.762 1.00 0.00 C ATOM 441 O HIS A 31 9.127 4.551 -5.801 1.00 0.00 O ATOM 442 CB HIS A 31 8.324 6.621 -8.360 1.00 0.00 C ATOM 443 CG HIS A 31 6.954 6.732 -7.680 1.00 0.00 C ATOM 444 ND1 HIS A 31 5.842 6.512 -8.328 1.00 0.00 N ATOM 445 CD2 HIS A 31 6.609 7.006 -6.352 1.00 0.00 C ATOM 446 CE1 HIS A 31 4.831 6.619 -7.525 1.00 0.00 C ATOM 447 NE2 HIS A 31 5.298 6.911 -6.346 1.00 0.00 N ATOM 0 H HIS A 31 7.462 3.837 -7.081 1.00 0.00 H new ATOM 0 HA HIS A 31 9.436 4.834 -8.902 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.027 7.346 -7.950 1.00 0.00 H new ATOM 0 HB3 HIS A 31 8.250 6.818 -9.429 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.265 7.240 -5.527 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.791 6.490 -7.786 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.718 7.049 -5.519 1.00 0.00 H new ATOM 456 N CYS A 32 10.652 5.862 -6.724 1.00 0.00 N ATOM 457 CA CYS A 32 11.437 5.897 -5.450 1.00 0.00 C ATOM 458 C CYS A 32 10.806 6.965 -4.534 1.00 0.00 C ATOM 459 O CYS A 32 9.971 7.735 -4.970 1.00 0.00 O ATOM 460 CB CYS A 32 12.885 6.243 -5.792 1.00 0.00 C ATOM 461 SG CYS A 32 14.145 5.990 -4.523 1.00 0.00 S ATOM 0 H CYS A 32 11.039 6.400 -7.499 1.00 0.00 H new ATOM 0 HA CYS A 32 11.422 4.937 -4.934 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.170 5.657 -6.666 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.916 7.292 -6.088 1.00 0.00 H new ATOM 466 N GLY A 33 11.200 6.995 -3.289 1.00 0.00 N ATOM 467 CA GLY A 33 10.604 8.018 -2.371 1.00 0.00 C ATOM 468 C GLY A 33 11.124 7.838 -0.943 1.00 0.00 C ATOM 469 O GLY A 33 10.341 7.676 -0.027 1.00 0.00 O ATOM 0 H GLY A 33 11.892 6.373 -2.872 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.848 9.019 -2.728 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.517 7.932 -2.380 1.00 0.00 H new ATOM 473 N SER A 34 12.416 7.849 -0.744 1.00 0.00 N ATOM 474 CA SER A 34 12.957 7.674 0.625 1.00 0.00 C ATOM 475 C SER A 34 14.242 8.523 0.718 1.00 0.00 C ATOM 476 O SER A 34 14.381 9.513 0.027 1.00 0.00 O ATOM 477 CB SER A 34 13.163 6.143 0.782 1.00 0.00 C ATOM 478 OG SER A 34 11.887 5.549 0.510 1.00 0.00 O ATOM 0 H SER A 34 13.116 7.972 -1.475 1.00 0.00 H new ATOM 0 HA SER A 34 12.316 8.013 1.439 1.00 0.00 H new ATOM 0 HB2 SER A 34 13.921 5.777 0.089 1.00 0.00 H new ATOM 0 HB3 SER A 34 13.504 5.895 1.787 1.00 0.00 H new ATOM 0 HG SER A 34 11.178 6.205 0.677 1.00 0.00 H new ATOM 484 N PHE A 35 15.147 8.138 1.571 1.00 0.00 N ATOM 485 CA PHE A 35 16.426 8.907 1.721 1.00 0.00 C ATOM 486 C PHE A 35 17.475 8.279 0.801 1.00 0.00 C ATOM 487 O PHE A 35 17.563 7.073 0.709 1.00 0.00 O ATOM 488 CB PHE A 35 16.902 8.833 3.176 1.00 0.00 C ATOM 489 CG PHE A 35 17.914 9.960 3.448 1.00 0.00 C ATOM 490 CD1 PHE A 35 17.502 11.281 3.408 1.00 0.00 C ATOM 491 CD2 PHE A 35 19.237 9.681 3.736 1.00 0.00 C ATOM 492 CE1 PHE A 35 18.395 12.304 3.651 1.00 0.00 C ATOM 493 CE2 PHE A 35 20.131 10.704 3.979 1.00 0.00 C ATOM 494 CZ PHE A 35 19.710 12.016 3.937 1.00 0.00 C ATOM 0 H PHE A 35 15.062 7.321 2.176 1.00 0.00 H new ATOM 0 HA PHE A 35 16.272 9.952 1.454 1.00 0.00 H new ATOM 0 HB2 PHE A 35 16.052 8.923 3.852 1.00 0.00 H new ATOM 0 HB3 PHE A 35 17.362 7.864 3.370 1.00 0.00 H new ATOM 0 HD1 PHE A 35 16.471 11.513 3.184 1.00 0.00 H new ATOM 0 HD2 PHE A 35 19.573 8.655 3.771 1.00 0.00 H new ATOM 0 HE1 PHE A 35 18.062 13.331 3.617 1.00 0.00 H new ATOM 0 HE2 PHE A 35 21.163 10.476 4.203 1.00 0.00 H new ATOM 0 HZ PHE A 35 20.410 12.816 4.128 1.00 0.00 H new ATOM 504 N ALA A 36 18.256 9.102 0.169 1.00 0.00 N ATOM 505 CA ALA A 36 19.318 8.610 -0.767 1.00 0.00 C ATOM 506 C ALA A 36 18.787 7.502 -1.705 1.00 0.00 C ATOM 507 O ALA A 36 19.541 6.656 -2.136 1.00 0.00 O ATOM 508 CB ALA A 36 20.469 8.092 0.065 1.00 0.00 C ATOM 0 H ALA A 36 18.208 10.117 0.258 1.00 0.00 H new ATOM 0 HA ALA A 36 19.645 9.431 -1.405 1.00 0.00 H new ATOM 0 HB1 ALA A 36 21.258 7.727 -0.593 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.859 8.897 0.688 1.00 0.00 H new ATOM 0 HB3 ALA A 36 20.121 7.278 0.701 1.00 0.00 H new ATOM 514 N ASN A 37 17.506 7.536 -2.004 1.00 0.00 N ATOM 515 CA ASN A 37 16.927 6.492 -2.924 1.00 0.00 C ATOM 516 C ASN A 37 17.175 5.079 -2.361 1.00 0.00 C ATOM 517 O ASN A 37 18.214 4.507 -2.597 1.00 0.00 O ATOM 518 CB ASN A 37 17.615 6.670 -4.320 1.00 0.00 C ATOM 519 CG ASN A 37 17.533 8.124 -4.799 1.00 0.00 C ATOM 520 OD1 ASN A 37 18.420 8.640 -5.446 1.00 0.00 O ATOM 521 ND2 ASN A 37 16.487 8.846 -4.519 1.00 0.00 N ATOM 0 H ASN A 37 16.843 8.230 -1.658 1.00 0.00 H new ATOM 0 HA ASN A 37 15.848 6.613 -3.017 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.659 6.364 -4.255 1.00 0.00 H new ATOM 0 HB3 ASN A 37 17.137 6.017 -5.050 1.00 0.00 H new ATOM 0 HD21 ASN A 37 16.433 9.812 -4.842 1.00 0.00 H new ATOM 0 HD22 ASN A 37 15.721 8.446 -3.977 1.00 0.00 H new ATOM 528 N VAL A 38 16.246 4.533 -1.619 1.00 0.00 N ATOM 529 CA VAL A 38 16.448 3.159 -1.053 1.00 0.00 C ATOM 530 C VAL A 38 15.314 2.173 -1.396 1.00 0.00 C ATOM 531 O VAL A 38 15.550 0.980 -1.439 1.00 0.00 O ATOM 532 CB VAL A 38 16.627 3.287 0.505 1.00 0.00 C ATOM 533 CG1 VAL A 38 18.016 3.813 0.787 1.00 0.00 C ATOM 534 CG2 VAL A 38 15.641 4.252 1.119 1.00 0.00 C ATOM 0 H VAL A 38 15.358 4.975 -1.379 1.00 0.00 H new ATOM 0 HA VAL A 38 17.341 2.737 -1.514 1.00 0.00 H new ATOM 0 HB VAL A 38 16.461 2.300 0.938 1.00 0.00 H new ATOM 0 HG11 VAL A 38 18.157 3.908 1.864 1.00 0.00 H new ATOM 0 HG12 VAL A 38 18.756 3.122 0.383 1.00 0.00 H new ATOM 0 HG13 VAL A 38 18.138 4.789 0.318 1.00 0.00 H new ATOM 0 HG21 VAL A 38 15.806 4.305 2.195 1.00 0.00 H new ATOM 0 HG22 VAL A 38 15.779 5.241 0.682 1.00 0.00 H new ATOM 0 HG23 VAL A 38 14.625 3.908 0.924 1.00 0.00 H new ATOM 544 N ASN A 39 14.112 2.653 -1.625 1.00 0.00 N ATOM 545 CA ASN A 39 12.996 1.714 -1.962 1.00 0.00 C ATOM 546 C ASN A 39 12.102 2.228 -3.103 1.00 0.00 C ATOM 547 O ASN A 39 11.820 3.410 -3.166 1.00 0.00 O ATOM 548 CB ASN A 39 12.129 1.500 -0.708 1.00 0.00 C ATOM 549 CG ASN A 39 12.826 0.619 0.346 1.00 0.00 C ATOM 550 OD1 ASN A 39 13.340 -0.443 0.056 1.00 0.00 O ATOM 551 ND2 ASN A 39 12.867 1.003 1.590 1.00 0.00 N ATOM 0 H ASN A 39 13.859 3.641 -1.593 1.00 0.00 H new ATOM 0 HA ASN A 39 13.448 0.782 -2.300 1.00 0.00 H new ATOM 0 HB2 ASN A 39 11.888 2.467 -0.267 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.185 1.038 -0.997 1.00 0.00 H new ATOM 0 HD21 ASN A 39 13.322 0.417 2.290 1.00 0.00 H new ATOM 0 HD22 ASN A 39 12.444 1.890 1.864 1.00 0.00 H new ATOM 558 N CYS A 40 11.664 1.339 -3.961 1.00 0.00 N ATOM 559 CA CYS A 40 10.780 1.723 -5.120 1.00 0.00 C ATOM 560 C CYS A 40 9.348 1.347 -4.704 1.00 0.00 C ATOM 561 O CYS A 40 8.963 0.193 -4.729 1.00 0.00 O ATOM 562 CB CYS A 40 11.261 0.926 -6.385 1.00 0.00 C ATOM 563 SG CYS A 40 10.132 0.627 -7.774 1.00 0.00 S ATOM 0 H CYS A 40 11.883 0.344 -3.911 1.00 0.00 H new ATOM 0 HA CYS A 40 10.821 2.784 -5.367 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.129 1.451 -6.784 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.608 -0.047 -6.038 1.00 0.00 H new ATOM 568 N TRP A 41 8.565 2.327 -4.345 1.00 0.00 N ATOM 569 CA TRP A 41 7.172 2.040 -3.909 1.00 0.00 C ATOM 570 C TRP A 41 6.204 2.084 -5.101 1.00 0.00 C ATOM 571 O TRP A 41 6.373 2.883 -5.998 1.00 0.00 O ATOM 572 CB TRP A 41 6.812 3.098 -2.862 1.00 0.00 C ATOM 573 CG TRP A 41 7.870 3.181 -1.755 1.00 0.00 C ATOM 574 CD1 TRP A 41 8.877 4.097 -1.661 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.938 2.339 -0.710 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.499 3.746 -0.549 1.00 0.00 N ATOM 577 CE2 TRP A 41 9.010 2.692 0.106 1.00 0.00 C ATOM 578 CE3 TRP A 41 7.116 1.252 -0.395 1.00 0.00 C ATOM 579 CZ2 TRP A 41 9.261 1.942 1.256 1.00 0.00 C ATOM 580 CZ3 TRP A 41 7.371 0.507 0.750 1.00 0.00 C ATOM 581 CH2 TRP A 41 8.444 0.850 1.579 1.00 0.00 C ATOM 0 H TRP A 41 8.830 3.312 -4.335 1.00 0.00 H new ATOM 0 HA TRP A 41 7.094 1.038 -3.486 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.714 4.070 -3.345 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.843 2.861 -2.423 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.109 4.911 -2.332 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.314 4.256 -0.208 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.288 0.993 -1.038 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.088 2.204 1.899 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.742 -0.335 0.999 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.643 0.272 2.470 1.00 0.00 H new ATOM 592 N CYS A 42 5.213 1.240 -5.095 1.00 0.00 N ATOM 593 CA CYS A 42 4.205 1.183 -6.184 1.00 0.00 C ATOM 594 C CYS A 42 2.878 1.664 -5.615 1.00 0.00 C ATOM 595 O CYS A 42 2.697 1.721 -4.413 1.00 0.00 O ATOM 596 CB CYS A 42 4.046 -0.257 -6.686 1.00 0.00 C ATOM 597 SG CYS A 42 5.180 -0.927 -7.929 1.00 0.00 S ATOM 0 H CYS A 42 5.056 0.562 -4.350 1.00 0.00 H new ATOM 0 HA CYS A 42 4.523 1.809 -7.018 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.102 -0.910 -5.815 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.037 -0.348 -7.088 1.00 0.00 H new ATOM 602 N GLU A 43 1.956 1.987 -6.471 1.00 0.00 N ATOM 603 CA GLU A 43 0.659 2.467 -5.965 1.00 0.00 C ATOM 604 C GLU A 43 -0.280 1.306 -5.602 1.00 0.00 C ATOM 605 O GLU A 43 -0.749 1.287 -4.483 1.00 0.00 O ATOM 606 CB GLU A 43 0.106 3.401 -7.049 1.00 0.00 C ATOM 607 CG GLU A 43 1.230 4.132 -7.865 1.00 0.00 C ATOM 608 CD GLU A 43 2.250 4.892 -7.009 1.00 0.00 C ATOM 609 OE1 GLU A 43 1.909 5.995 -6.614 1.00 0.00 O ATOM 610 OE2 GLU A 43 3.325 4.357 -6.796 1.00 0.00 O ATOM 0 H GLU A 43 2.047 1.939 -7.486 1.00 0.00 H new ATOM 0 HA GLU A 43 0.764 3.012 -5.027 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.515 2.824 -7.734 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.539 4.146 -6.583 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.760 3.395 -8.469 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.761 4.833 -8.556 1.00 0.00 H new ATOM 617 N THR A 44 -0.500 0.375 -6.493 1.00 0.00 N ATOM 618 CA THR A 44 -1.416 -0.793 -6.226 1.00 0.00 C ATOM 619 C THR A 44 -2.745 -0.444 -5.504 1.00 0.00 C ATOM 620 O THR A 44 -3.092 0.678 -5.188 1.00 0.00 O ATOM 621 CB THR A 44 -0.650 -1.878 -5.404 1.00 0.00 C ATOM 622 OG1 THR A 44 -0.146 -1.252 -4.232 1.00 0.00 O ATOM 623 CG2 THR A 44 0.549 -2.345 -6.190 1.00 0.00 C ATOM 624 OXT THR A 44 -3.481 -1.386 -5.312 1.00 0.00 O ATOM 0 H THR A 44 -0.076 0.369 -7.421 1.00 0.00 H new ATOM 0 HA THR A 44 -1.708 -1.161 -7.210 1.00 0.00 H new ATOM 0 HB THR A 44 -1.316 -2.711 -5.179 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.651 -0.431 -4.057 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.086 -3.102 -5.619 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.219 -2.771 -7.138 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.210 -1.500 -6.382 1.00 0.00 H new TER 632 THR A 44