USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 421 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 Set 1.1: A 33 LYS NZ :NH3+ -157:sc= 1.22 (180deg=-0.15) USER MOD Set 1.2: A 35 ASN : amide:sc= -1.85 K(o=-0.63,f=-14!) USER MOD Set 2.1: A 26 LYS NZ :NH3+ 163:sc= -0.331 (180deg=-0.298) USER MOD Set 2.2: A 32 LYS NZ :NH3+ -173:sc= 0.338 (180deg=0.102) USER MOD Set 3.1: A 23 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 49 LYS NZ :NH3+ -173:sc= 0.863 (180deg=0.822) USER MOD Single : A 8 GLN : amide:sc= 0.238 X(o=0.24,f=-0.14) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.414 USER MOD Single : A 11 GLN : amide:sc= -0.859 K(o=-0.86,f=-7.7!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0.193 USER MOD Single : A 16 SER OG : rot 180:sc= -0.283 USER MOD Single : A 19 LYS NZ :NH3+ -134:sc= -1.88 (180deg=-4.67!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.194 USER MOD Single : A 25 ASN :FLIP amide:sc= 0.309 F(o=-2.2!,f=0.31) USER MOD Single : A 36 GLN : amide:sc= -2.13 K(o=-2.1,f=-5!) USER MOD Single : A 42 SER OG : rot 42:sc= 0.929 USER MOD Single : A 44 THR OG1 : rot 160:sc= -0.211 USER MOD Single : A 47 LYS NZ :NH3+ 175:sc= -0.745 (180deg=-0.833) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot -130:sc= 0.375 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 56 HIS : no HE2:sc= -0.153 K(o=-0.15,f=-0.82) USER MOD Single : A 58 SER OG : rot 180:sc= 0.0133 USER MOD Single : A 59 LYS NZ :NH3+ 157:sc= -2.33 (180deg=-3!) USER MOD ----------------------------------------------------------------- ATOM 37 N VAL A 3 35.937 19.258 -6.663 1.00 0.00 N ATOM 38 CA VAL A 3 36.408 19.875 -5.382 1.00 0.00 C ATOM 39 C VAL A 3 37.262 18.871 -4.593 1.00 0.00 C ATOM 40 O VAL A 3 37.065 17.672 -4.655 1.00 0.00 O ATOM 41 CB VAL A 3 35.163 20.308 -4.542 1.00 0.00 C ATOM 42 CG1 VAL A 3 35.596 20.995 -3.225 1.00 0.00 C ATOM 43 CG2 VAL A 3 34.281 21.295 -5.344 1.00 0.00 C ATOM 0 HA VAL A 3 37.023 20.748 -5.599 1.00 0.00 H new ATOM 0 HB VAL A 3 34.595 19.406 -4.313 1.00 0.00 H new ATOM 0 HG11 VAL A 3 34.711 21.287 -2.659 1.00 0.00 H new ATOM 0 HG12 VAL A 3 36.194 20.302 -2.633 1.00 0.00 H new ATOM 0 HG13 VAL A 3 36.188 21.881 -3.454 1.00 0.00 H new ATOM 0 HG21 VAL A 3 33.420 21.585 -4.742 1.00 0.00 H new ATOM 0 HG22 VAL A 3 34.863 22.182 -5.595 1.00 0.00 H new ATOM 0 HG23 VAL A 3 33.938 20.815 -6.261 1.00 0.00 H new ATOM 53 N CYS A 4 38.192 19.439 -3.873 1.00 0.00 N ATOM 54 CA CYS A 4 39.148 18.673 -3.018 1.00 0.00 C ATOM 55 C CYS A 4 38.507 18.252 -1.678 1.00 0.00 C ATOM 56 O CYS A 4 37.345 18.514 -1.440 1.00 0.00 O ATOM 57 CB CYS A 4 40.339 19.556 -2.738 1.00 0.00 C ATOM 58 SG CYS A 4 41.504 20.052 -4.024 1.00 0.00 S ATOM 0 H CYS A 4 38.334 20.449 -3.842 1.00 0.00 H new ATOM 0 HA CYS A 4 39.440 17.766 -3.547 1.00 0.00 H new ATOM 0 HB2 CYS A 4 39.949 20.475 -2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 4 40.923 19.056 -1.965 1.00 0.00 H new ATOM 63 N PRO A 5 39.290 17.607 -0.840 1.00 0.00 N ATOM 64 CA PRO A 5 39.079 17.611 0.611 1.00 0.00 C ATOM 65 C PRO A 5 39.845 18.750 1.309 1.00 0.00 C ATOM 66 O PRO A 5 40.576 19.481 0.662 1.00 0.00 O ATOM 67 CB PRO A 5 39.663 16.250 1.061 1.00 0.00 C ATOM 68 CG PRO A 5 40.305 15.647 -0.157 1.00 0.00 C ATOM 69 CD PRO A 5 40.466 16.777 -1.139 1.00 0.00 C ATOM 0 HA PRO A 5 38.029 17.758 0.864 1.00 0.00 H new ATOM 0 HB2 PRO A 5 40.393 16.384 1.860 1.00 0.00 H new ATOM 0 HB3 PRO A 5 38.880 15.600 1.451 1.00 0.00 H new ATOM 0 HG2 PRO A 5 41.269 15.203 0.089 1.00 0.00 H new ATOM 0 HG3 PRO A 5 39.685 14.853 -0.573 1.00 0.00 H new ATOM 0 HD2 PRO A 5 41.399 17.320 -0.987 1.00 0.00 H new ATOM 0 HD3 PRO A 5 40.466 16.425 -2.171 1.00 0.00 H new ATOM 77 N PRO A 6 39.659 18.862 2.604 1.00 0.00 N ATOM 78 CA PRO A 6 40.438 19.784 3.450 1.00 0.00 C ATOM 79 C PRO A 6 41.946 19.628 3.216 1.00 0.00 C ATOM 80 O PRO A 6 42.406 18.528 2.984 1.00 0.00 O ATOM 81 CB PRO A 6 40.063 19.346 4.887 1.00 0.00 C ATOM 82 CG PRO A 6 39.392 18.020 4.720 1.00 0.00 C ATOM 83 CD PRO A 6 38.683 18.116 3.424 1.00 0.00 C ATOM 0 HA PRO A 6 40.218 20.831 3.241 1.00 0.00 H new ATOM 0 HB2 PRO A 6 40.947 19.265 5.519 1.00 0.00 H new ATOM 0 HB3 PRO A 6 39.398 20.069 5.360 1.00 0.00 H new ATOM 0 HG2 PRO A 6 40.118 17.207 4.714 1.00 0.00 H new ATOM 0 HG3 PRO A 6 38.698 17.822 5.537 1.00 0.00 H new ATOM 0 HD2 PRO A 6 38.461 17.135 3.005 1.00 0.00 H new ATOM 0 HD3 PRO A 6 37.735 18.646 3.514 1.00 0.00 H new ATOM 91 N GLY A 7 42.646 20.730 3.280 1.00 0.00 N ATOM 92 CA GLY A 7 44.125 20.699 3.071 1.00 0.00 C ATOM 93 C GLY A 7 44.550 20.714 1.596 1.00 0.00 C ATOM 94 O GLY A 7 45.726 20.845 1.321 1.00 0.00 O ATOM 0 H GLY A 7 42.256 21.654 3.469 1.00 0.00 H new ATOM 0 HA2 GLY A 7 44.570 21.557 3.575 1.00 0.00 H new ATOM 0 HA3 GLY A 7 44.530 19.805 3.545 1.00 0.00 H new ATOM 98 N GLN A 8 43.613 20.581 0.684 1.00 0.00 N ATOM 99 CA GLN A 8 43.963 20.588 -0.772 1.00 0.00 C ATOM 100 C GLN A 8 42.996 21.480 -1.552 1.00 0.00 C ATOM 101 O GLN A 8 41.889 21.744 -1.123 1.00 0.00 O ATOM 102 CB GLN A 8 43.887 19.150 -1.310 1.00 0.00 C ATOM 103 CG GLN A 8 44.867 18.237 -0.564 1.00 0.00 C ATOM 104 CD GLN A 8 44.705 16.795 -1.056 1.00 0.00 C ATOM 105 OE1 GLN A 8 45.362 16.359 -1.980 1.00 0.00 O ATOM 106 NE2 GLN A 8 43.837 16.027 -0.454 1.00 0.00 N ATOM 0 H GLN A 8 42.620 20.468 0.887 1.00 0.00 H new ATOM 0 HA GLN A 8 44.972 20.981 -0.896 1.00 0.00 H new ATOM 0 HB2 GLN A 8 42.872 18.769 -1.199 1.00 0.00 H new ATOM 0 HB3 GLN A 8 44.116 19.143 -2.376 1.00 0.00 H new ATOM 0 HG2 GLN A 8 45.890 18.575 -0.728 1.00 0.00 H new ATOM 0 HG3 GLN A 8 44.682 18.288 0.509 1.00 0.00 H new ATOM 0 HE21 GLN A 8 43.285 16.392 0.322 1.00 0.00 H new ATOM 0 HE22 GLN A 8 43.711 15.062 -0.760 1.00 0.00 H new ATOM 115 N THR A 9 43.477 21.907 -2.689 1.00 0.00 N ATOM 116 CA THR A 9 42.702 22.788 -3.613 1.00 0.00 C ATOM 117 C THR A 9 43.014 22.397 -5.058 1.00 0.00 C ATOM 118 O THR A 9 43.912 21.620 -5.321 1.00 0.00 O ATOM 119 CB THR A 9 43.099 24.255 -3.343 1.00 0.00 C ATOM 120 OG1 THR A 9 42.410 25.050 -4.300 1.00 0.00 O ATOM 121 CG2 THR A 9 44.601 24.505 -3.588 1.00 0.00 C ATOM 0 H THR A 9 44.410 21.672 -3.027 1.00 0.00 H new ATOM 0 HA THR A 9 41.631 22.673 -3.448 1.00 0.00 H new ATOM 0 HB THR A 9 42.860 24.491 -2.306 1.00 0.00 H new ATOM 0 HG1 THR A 9 42.633 25.994 -4.163 1.00 0.00 H new ATOM 0 HG21 THR A 9 44.834 25.550 -3.385 1.00 0.00 H new ATOM 0 HG22 THR A 9 45.188 23.868 -2.927 1.00 0.00 H new ATOM 0 HG23 THR A 9 44.844 24.274 -4.625 1.00 0.00 H new ATOM 129 N PHE A 10 42.248 22.964 -5.948 1.00 0.00 N ATOM 130 CA PHE A 10 42.430 22.684 -7.402 1.00 0.00 C ATOM 131 C PHE A 10 43.822 23.183 -7.799 1.00 0.00 C ATOM 132 O PHE A 10 44.391 24.013 -7.114 1.00 0.00 O ATOM 133 CB PHE A 10 41.343 23.427 -8.197 1.00 0.00 C ATOM 134 CG PHE A 10 41.560 23.167 -9.697 1.00 0.00 C ATOM 135 CD1 PHE A 10 41.221 21.949 -10.258 1.00 0.00 C ATOM 136 CD2 PHE A 10 42.105 24.153 -10.500 1.00 0.00 C ATOM 137 CE1 PHE A 10 41.424 21.721 -11.602 1.00 0.00 C ATOM 138 CE2 PHE A 10 42.309 23.924 -11.842 1.00 0.00 C ATOM 139 CZ PHE A 10 41.968 22.710 -12.392 1.00 0.00 C ATOM 0 H PHE A 10 41.495 23.617 -5.729 1.00 0.00 H new ATOM 0 HA PHE A 10 42.344 21.618 -7.614 1.00 0.00 H new ATOM 0 HB2 PHE A 10 40.354 23.085 -7.894 1.00 0.00 H new ATOM 0 HB3 PHE A 10 41.388 24.496 -7.989 1.00 0.00 H new ATOM 0 HD1 PHE A 10 40.795 21.173 -9.640 1.00 0.00 H new ATOM 0 HD2 PHE A 10 42.372 25.108 -10.072 1.00 0.00 H new ATOM 0 HE1 PHE A 10 41.157 20.768 -12.035 1.00 0.00 H new ATOM 0 HE2 PHE A 10 42.737 24.697 -12.463 1.00 0.00 H new ATOM 0 HZ PHE A 10 42.127 22.532 -13.445 1.00 0.00 H new ATOM 149 N GLN A 11 44.338 22.675 -8.888 1.00 0.00 N ATOM 150 CA GLN A 11 45.690 23.127 -9.311 1.00 0.00 C ATOM 151 C GLN A 11 45.757 22.912 -10.797 1.00 0.00 C ATOM 152 O GLN A 11 45.096 22.058 -11.361 1.00 0.00 O ATOM 153 CB GLN A 11 46.746 22.294 -8.587 1.00 0.00 C ATOM 154 CG GLN A 11 48.127 22.970 -8.621 1.00 0.00 C ATOM 155 CD GLN A 11 48.994 22.297 -7.544 1.00 0.00 C ATOM 156 OE1 GLN A 11 49.920 21.561 -7.819 1.00 0.00 O ATOM 157 NE2 GLN A 11 48.701 22.544 -6.291 1.00 0.00 N ATOM 0 H GLN A 11 43.891 21.982 -9.489 1.00 0.00 H new ATOM 0 HA GLN A 11 45.873 24.174 -9.068 1.00 0.00 H new ATOM 0 HB2 GLN A 11 46.441 22.141 -7.552 1.00 0.00 H new ATOM 0 HB3 GLN A 11 46.812 21.309 -9.049 1.00 0.00 H new ATOM 0 HG2 GLN A 11 48.584 22.861 -9.605 1.00 0.00 H new ATOM 0 HG3 GLN A 11 48.036 24.039 -8.428 1.00 0.00 H new ATOM 0 HE21 GLN A 11 47.923 23.162 -6.062 1.00 0.00 H new ATOM 0 HE22 GLN A 11 49.251 22.118 -5.545 1.00 0.00 H new ATOM 166 N THR A 12 46.584 23.728 -11.368 1.00 0.00 N ATOM 167 CA THR A 12 46.785 23.682 -12.822 1.00 0.00 C ATOM 168 C THR A 12 47.846 22.684 -13.274 1.00 0.00 C ATOM 169 O THR A 12 47.550 21.823 -14.079 1.00 0.00 O ATOM 170 CB THR A 12 47.147 25.097 -13.248 1.00 0.00 C ATOM 171 OG1 THR A 12 46.022 25.887 -12.888 1.00 0.00 O ATOM 172 CG2 THR A 12 47.210 25.185 -14.746 1.00 0.00 C ATOM 0 H THR A 12 47.135 24.433 -10.878 1.00 0.00 H new ATOM 0 HA THR A 12 45.870 23.329 -13.297 1.00 0.00 H new ATOM 0 HB THR A 12 48.095 25.400 -12.803 1.00 0.00 H new ATOM 0 HG1 THR A 12 46.186 26.821 -13.134 1.00 0.00 H new ATOM 0 HG21 THR A 12 47.470 26.202 -15.040 1.00 0.00 H new ATOM 0 HG22 THR A 12 47.966 24.495 -15.120 1.00 0.00 H new ATOM 0 HG23 THR A 12 46.240 24.922 -15.167 1.00 0.00 H new ATOM 180 N CYS A 13 49.038 22.820 -12.747 1.00 0.00 N ATOM 181 CA CYS A 13 50.116 21.879 -13.163 1.00 0.00 C ATOM 182 C CYS A 13 50.651 20.932 -12.098 1.00 0.00 C ATOM 183 O CYS A 13 51.462 21.296 -11.267 1.00 0.00 O ATOM 184 CB CYS A 13 51.304 22.659 -13.710 1.00 0.00 C ATOM 185 SG CYS A 13 52.573 21.579 -14.413 1.00 0.00 S ATOM 0 H CYS A 13 49.305 23.527 -12.062 1.00 0.00 H new ATOM 0 HA CYS A 13 49.625 21.252 -13.908 1.00 0.00 H new ATOM 0 HB2 CYS A 13 50.958 23.354 -14.475 1.00 0.00 H new ATOM 0 HB3 CYS A 13 51.742 23.257 -12.911 1.00 0.00 H new ATOM 190 N ALA A 14 50.156 19.726 -12.171 1.00 0.00 N ATOM 191 CA ALA A 14 50.584 18.679 -11.207 1.00 0.00 C ATOM 192 C ALA A 14 50.268 17.276 -11.719 1.00 0.00 C ATOM 193 O ALA A 14 49.149 17.027 -12.112 1.00 0.00 O ATOM 194 CB ALA A 14 49.877 18.953 -9.890 1.00 0.00 C ATOM 0 H ALA A 14 49.470 19.422 -12.862 1.00 0.00 H new ATOM 0 HA ALA A 14 51.665 18.718 -11.075 1.00 0.00 H new ATOM 0 HB1 ALA A 14 50.169 18.201 -9.157 1.00 0.00 H new ATOM 0 HB2 ALA A 14 50.156 19.942 -9.526 1.00 0.00 H new ATOM 0 HB3 ALA A 14 48.798 18.913 -10.041 1.00 0.00 H new ATOM 200 N SER A 15 51.246 16.400 -11.705 1.00 0.00 N ATOM 201 CA SER A 15 51.022 15.000 -12.188 1.00 0.00 C ATOM 202 C SER A 15 50.219 14.256 -11.101 1.00 0.00 C ATOM 203 O SER A 15 49.296 14.802 -10.527 1.00 0.00 O ATOM 204 CB SER A 15 52.401 14.316 -12.423 1.00 0.00 C ATOM 205 OG SER A 15 52.107 13.137 -13.162 1.00 0.00 O ATOM 0 H SER A 15 52.192 16.596 -11.379 1.00 0.00 H new ATOM 0 HA SER A 15 50.470 14.986 -13.128 1.00 0.00 H new ATOM 0 HB2 SER A 15 53.076 14.969 -12.975 1.00 0.00 H new ATOM 0 HB3 SER A 15 52.889 14.078 -11.478 1.00 0.00 H new ATOM 0 HG SER A 15 52.938 12.652 -13.349 1.00 0.00 H new ATOM 211 N SER A 16 50.593 13.028 -10.853 1.00 0.00 N ATOM 212 CA SER A 16 49.917 12.188 -9.828 1.00 0.00 C ATOM 213 C SER A 16 50.995 11.782 -8.815 1.00 0.00 C ATOM 214 O SER A 16 50.897 10.734 -8.206 1.00 0.00 O ATOM 215 CB SER A 16 49.314 10.958 -10.530 1.00 0.00 C ATOM 216 OG SER A 16 48.414 11.511 -11.478 1.00 0.00 O ATOM 0 H SER A 16 51.362 12.562 -11.335 1.00 0.00 H new ATOM 0 HA SER A 16 49.110 12.714 -9.317 1.00 0.00 H new ATOM 0 HB2 SER A 16 50.084 10.357 -11.014 1.00 0.00 H new ATOM 0 HB3 SER A 16 48.799 10.307 -9.823 1.00 0.00 H new ATOM 0 HG SER A 16 47.981 10.788 -11.978 1.00 0.00 H new ATOM 222 N CYS A 17 51.995 12.629 -8.670 1.00 0.00 N ATOM 223 CA CYS A 17 53.101 12.319 -7.700 1.00 0.00 C ATOM 224 C CYS A 17 52.996 13.262 -6.477 1.00 0.00 C ATOM 225 O CYS A 17 53.709 14.244 -6.398 1.00 0.00 O ATOM 226 CB CYS A 17 54.477 12.515 -8.392 1.00 0.00 C ATOM 227 SG CYS A 17 55.172 14.161 -8.707 1.00 0.00 S ATOM 0 H CYS A 17 52.092 13.510 -9.175 1.00 0.00 H new ATOM 0 HA CYS A 17 53.010 11.284 -7.369 1.00 0.00 H new ATOM 0 HB2 CYS A 17 55.210 11.975 -7.793 1.00 0.00 H new ATOM 0 HB3 CYS A 17 54.418 12.009 -9.356 1.00 0.00 H new ATOM 232 N PRO A 18 52.115 12.954 -5.548 1.00 0.00 N ATOM 233 CA PRO A 18 51.777 13.893 -4.462 1.00 0.00 C ATOM 234 C PRO A 18 52.986 14.368 -3.646 1.00 0.00 C ATOM 235 O PRO A 18 53.857 13.587 -3.312 1.00 0.00 O ATOM 236 CB PRO A 18 50.789 13.119 -3.576 1.00 0.00 C ATOM 237 CG PRO A 18 50.953 11.694 -3.960 1.00 0.00 C ATOM 238 CD PRO A 18 51.345 11.702 -5.407 1.00 0.00 C ATOM 0 HA PRO A 18 51.363 14.813 -4.874 1.00 0.00 H new ATOM 0 HB2 PRO A 18 51.008 13.269 -2.519 1.00 0.00 H new ATOM 0 HB3 PRO A 18 49.766 13.456 -3.741 1.00 0.00 H new ATOM 0 HG2 PRO A 18 51.717 11.211 -3.351 1.00 0.00 H new ATOM 0 HG3 PRO A 18 50.027 11.140 -3.809 1.00 0.00 H new ATOM 0 HD2 PRO A 18 51.946 10.830 -5.665 1.00 0.00 H new ATOM 0 HD3 PRO A 18 50.472 11.692 -6.060 1.00 0.00 H new ATOM 246 N LYS A 19 52.967 15.644 -3.373 1.00 0.00 N ATOM 247 CA LYS A 19 54.047 16.308 -2.586 1.00 0.00 C ATOM 248 C LYS A 19 53.577 16.133 -1.147 1.00 0.00 C ATOM 249 O LYS A 19 52.835 16.932 -0.608 1.00 0.00 O ATOM 250 CB LYS A 19 54.106 17.789 -2.998 1.00 0.00 C ATOM 251 CG LYS A 19 55.217 18.545 -2.228 1.00 0.00 C ATOM 252 CD LYS A 19 55.134 20.088 -2.439 1.00 0.00 C ATOM 253 CE LYS A 19 53.764 20.664 -1.995 1.00 0.00 C ATOM 254 NZ LYS A 19 53.735 22.143 -2.169 1.00 0.00 N ATOM 0 H LYS A 19 52.223 16.274 -3.673 1.00 0.00 H new ATOM 0 HA LYS A 19 55.048 15.902 -2.736 1.00 0.00 H new ATOM 0 HB2 LYS A 19 54.289 17.863 -4.070 1.00 0.00 H new ATOM 0 HB3 LYS A 19 53.142 18.261 -2.806 1.00 0.00 H new ATOM 0 HG2 LYS A 19 55.137 18.321 -1.164 1.00 0.00 H new ATOM 0 HG3 LYS A 19 56.193 18.187 -2.557 1.00 0.00 H new ATOM 0 HD2 LYS A 19 55.931 20.574 -1.876 1.00 0.00 H new ATOM 0 HD3 LYS A 19 55.300 20.319 -3.491 1.00 0.00 H new ATOM 0 HE2 LYS A 19 52.965 20.208 -2.580 1.00 0.00 H new ATOM 0 HE3 LYS A 19 53.579 20.412 -0.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 53.337 22.585 -1.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 54.702 22.494 -2.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 53.145 22.384 -2.991 1.00 0.00 H new ATOM 268 N THR A 20 54.042 15.054 -0.588 1.00 0.00 N ATOM 269 CA THR A 20 53.699 14.693 0.811 1.00 0.00 C ATOM 270 C THR A 20 54.799 15.098 1.781 1.00 0.00 C ATOM 271 O THR A 20 55.817 15.620 1.373 1.00 0.00 O ATOM 272 CB THR A 20 53.485 13.188 0.881 1.00 0.00 C ATOM 273 OG1 THR A 20 54.720 12.604 0.481 1.00 0.00 O ATOM 274 CG2 THR A 20 52.467 12.706 -0.174 1.00 0.00 C ATOM 0 H THR A 20 54.661 14.391 -1.055 1.00 0.00 H new ATOM 0 HA THR A 20 52.793 15.227 1.099 1.00 0.00 H new ATOM 0 HB THR A 20 53.140 12.924 1.881 1.00 0.00 H new ATOM 0 HG1 THR A 20 54.644 11.627 0.508 1.00 0.00 H new ATOM 0 HG21 THR A 20 52.342 11.626 -0.092 1.00 0.00 H new ATOM 0 HG22 THR A 20 51.508 13.197 -0.005 1.00 0.00 H new ATOM 0 HG23 THR A 20 52.831 12.954 -1.171 1.00 0.00 H new ATOM 282 N CYS A 21 54.549 14.838 3.042 1.00 0.00 N ATOM 283 CA CYS A 21 55.551 15.180 4.094 1.00 0.00 C ATOM 284 C CYS A 21 56.887 14.479 3.819 1.00 0.00 C ATOM 285 O CYS A 21 57.914 14.872 4.339 1.00 0.00 O ATOM 286 CB CYS A 21 55.011 14.757 5.449 1.00 0.00 C ATOM 287 SG CYS A 21 53.569 15.644 6.090 1.00 0.00 S ATOM 0 H CYS A 21 53.693 14.403 3.386 1.00 0.00 H new ATOM 0 HA CYS A 21 55.725 16.256 4.085 1.00 0.00 H new ATOM 0 HB2 CYS A 21 54.757 13.698 5.394 1.00 0.00 H new ATOM 0 HB3 CYS A 21 55.816 14.854 6.177 1.00 0.00 H new ATOM 292 N GLU A 22 56.819 13.451 3.010 1.00 0.00 N ATOM 293 CA GLU A 22 58.053 12.690 2.652 1.00 0.00 C ATOM 294 C GLU A 22 58.621 13.316 1.373 1.00 0.00 C ATOM 295 O GLU A 22 59.811 13.534 1.246 1.00 0.00 O ATOM 296 CB GLU A 22 57.748 11.222 2.326 1.00 0.00 C ATOM 297 CG GLU A 22 59.100 10.463 2.191 1.00 0.00 C ATOM 298 CD GLU A 22 58.882 8.966 1.909 1.00 0.00 C ATOM 299 OE1 GLU A 22 58.257 8.333 2.746 1.00 0.00 O ATOM 300 OE2 GLU A 22 59.358 8.532 0.871 1.00 0.00 O ATOM 0 H GLU A 22 55.960 13.106 2.582 1.00 0.00 H new ATOM 0 HA GLU A 22 58.739 12.731 3.498 1.00 0.00 H new ATOM 0 HB2 GLU A 22 57.139 10.777 3.113 1.00 0.00 H new ATOM 0 HB3 GLU A 22 57.177 11.149 1.400 1.00 0.00 H new ATOM 0 HG2 GLU A 22 59.687 10.904 1.385 1.00 0.00 H new ATOM 0 HG3 GLU A 22 59.678 10.581 3.108 1.00 0.00 H new ATOM 307 N THR A 23 57.712 13.583 0.470 1.00 0.00 N ATOM 308 CA THR A 23 58.058 14.177 -0.846 1.00 0.00 C ATOM 309 C THR A 23 57.794 15.696 -0.859 1.00 0.00 C ATOM 310 O THR A 23 57.175 16.230 -1.758 1.00 0.00 O ATOM 311 CB THR A 23 57.208 13.391 -1.855 1.00 0.00 C ATOM 312 OG1 THR A 23 57.501 12.024 -1.591 1.00 0.00 O ATOM 313 CG2 THR A 23 57.738 13.545 -3.261 1.00 0.00 C ATOM 0 H THR A 23 56.716 13.406 0.600 1.00 0.00 H new ATOM 0 HA THR A 23 59.117 14.096 -1.090 1.00 0.00 H new ATOM 0 HB THR A 23 56.171 13.715 -1.773 1.00 0.00 H new ATOM 0 HG1 THR A 23 56.988 11.455 -2.202 1.00 0.00 H new ATOM 0 HG21 THR A 23 57.113 12.976 -3.950 1.00 0.00 H new ATOM 0 HG22 THR A 23 57.722 14.598 -3.542 1.00 0.00 H new ATOM 0 HG23 THR A 23 58.761 13.172 -3.307 1.00 0.00 H new ATOM 321 N ARG A 24 58.293 16.339 0.163 1.00 0.00 N ATOM 322 CA ARG A 24 58.144 17.826 0.333 1.00 0.00 C ATOM 323 C ARG A 24 58.965 18.637 -0.669 1.00 0.00 C ATOM 324 O ARG A 24 58.767 19.826 -0.835 1.00 0.00 O ATOM 325 CB ARG A 24 58.599 18.223 1.734 1.00 0.00 C ATOM 326 CG ARG A 24 57.692 17.534 2.761 1.00 0.00 C ATOM 327 CD ARG A 24 58.039 17.920 4.211 1.00 0.00 C ATOM 328 NE ARG A 24 59.399 17.404 4.549 1.00 0.00 N ATOM 329 CZ ARG A 24 60.260 18.089 5.261 1.00 0.00 C ATOM 330 NH1 ARG A 24 59.971 19.279 5.720 1.00 0.00 N ATOM 331 NH2 ARG A 24 61.420 17.542 5.497 1.00 0.00 N ATOM 0 H ARG A 24 58.815 15.886 0.913 1.00 0.00 H new ATOM 0 HA ARG A 24 57.090 18.049 0.164 1.00 0.00 H new ATOM 0 HB2 ARG A 24 59.637 17.930 1.891 1.00 0.00 H new ATOM 0 HB3 ARG A 24 58.551 19.305 1.854 1.00 0.00 H new ATOM 0 HG2 ARG A 24 56.654 17.797 2.558 1.00 0.00 H new ATOM 0 HG3 ARG A 24 57.776 16.453 2.647 1.00 0.00 H new ATOM 0 HD2 ARG A 24 58.010 19.003 4.328 1.00 0.00 H new ATOM 0 HD3 ARG A 24 57.300 17.505 4.896 1.00 0.00 H new ATOM 0 HE ARG A 24 59.669 16.480 4.212 1.00 0.00 H new ATOM 0 HH11 ARG A 24 59.059 19.693 5.526 1.00 0.00 H new ATOM 0 HH12 ARG A 24 60.657 19.793 6.272 1.00 0.00 H new ATOM 0 HH21 ARG A 24 61.630 16.613 5.131 1.00 0.00 H new ATOM 0 HH22 ARG A 24 62.118 18.043 6.047 1.00 0.00 H new ATOM 345 N ASN A 25 59.864 17.937 -1.295 1.00 0.00 N ATOM 346 CA ASN A 25 60.790 18.510 -2.308 1.00 0.00 C ATOM 347 C ASN A 25 60.201 19.497 -3.339 1.00 0.00 C ATOM 348 O ASN A 25 60.912 20.377 -3.785 1.00 0.00 O ATOM 349 CB ASN A 25 61.440 17.332 -3.032 1.00 0.00 C ATOM 350 CG ASN A 25 62.170 16.431 -2.024 1.00 0.00 C ATOM 351 OD1 ASN A 25 61.483 15.537 -1.365 1.00 0.00 O flip ATOM 352 ND2 ASN A 25 63.364 16.532 -1.828 1.00 0.00 N flip ATOM 0 H ASN A 25 60.001 16.939 -1.136 1.00 0.00 H new ATOM 0 HA ASN A 25 61.489 19.135 -1.752 1.00 0.00 H new ATOM 0 HB2 ASN A 25 60.681 16.757 -3.562 1.00 0.00 H new ATOM 0 HB3 ASN A 25 62.143 17.698 -3.780 1.00 0.00 H new ATOM 0 HD21 ASN A 25 63.908 17.228 -2.339 1.00 0.00 H new ATOM 0 HD22 ASN A 25 63.823 15.921 -1.153 1.00 0.00 H new ATOM 359 N LYS A 26 58.947 19.347 -3.692 1.00 0.00 N ATOM 360 CA LYS A 26 58.319 20.267 -4.685 1.00 0.00 C ATOM 361 C LYS A 26 57.699 21.451 -3.923 1.00 0.00 C ATOM 362 O LYS A 26 57.942 21.644 -2.748 1.00 0.00 O ATOM 363 CB LYS A 26 57.205 19.504 -5.487 1.00 0.00 C ATOM 364 CG LYS A 26 57.705 18.285 -6.313 1.00 0.00 C ATOM 365 CD LYS A 26 58.284 17.149 -5.435 1.00 0.00 C ATOM 366 CE LYS A 26 58.630 15.935 -6.321 1.00 0.00 C ATOM 367 NZ LYS A 26 59.636 16.311 -7.355 1.00 0.00 N ATOM 0 H LYS A 26 58.329 18.620 -3.330 1.00 0.00 H new ATOM 0 HA LYS A 26 59.068 20.628 -5.390 1.00 0.00 H new ATOM 0 HB2 LYS A 26 56.445 19.161 -4.785 1.00 0.00 H new ATOM 0 HB3 LYS A 26 56.720 20.207 -6.164 1.00 0.00 H new ATOM 0 HG2 LYS A 26 56.879 17.892 -6.905 1.00 0.00 H new ATOM 0 HG3 LYS A 26 58.470 18.619 -7.015 1.00 0.00 H new ATOM 0 HD2 LYS A 26 59.176 17.497 -4.914 1.00 0.00 H new ATOM 0 HD3 LYS A 26 57.561 16.861 -4.672 1.00 0.00 H new ATOM 0 HE2 LYS A 26 59.020 15.126 -5.703 1.00 0.00 H new ATOM 0 HE3 LYS A 26 57.727 15.561 -6.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 60.069 15.451 -7.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 59.168 16.842 -8.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 60.373 16.903 -6.923 1.00 0.00 H new ATOM 381 N LEU A 27 56.914 22.203 -4.644 1.00 0.00 N ATOM 382 CA LEU A 27 56.199 23.411 -4.100 1.00 0.00 C ATOM 383 C LEU A 27 54.796 23.481 -4.724 1.00 0.00 C ATOM 384 O LEU A 27 54.164 24.513 -4.843 1.00 0.00 O ATOM 385 CB LEU A 27 57.002 24.693 -4.449 1.00 0.00 C ATOM 386 CG LEU A 27 58.412 24.696 -3.792 1.00 0.00 C ATOM 387 CD1 LEU A 27 59.170 25.958 -4.260 1.00 0.00 C ATOM 388 CD2 LEU A 27 58.284 24.767 -2.248 1.00 0.00 C ATOM 0 H LEU A 27 56.727 22.027 -5.631 1.00 0.00 H new ATOM 0 HA LEU A 27 56.112 23.336 -3.016 1.00 0.00 H new ATOM 0 HB2 LEU A 27 57.106 24.772 -5.531 1.00 0.00 H new ATOM 0 HB3 LEU A 27 56.446 25.570 -4.118 1.00 0.00 H new ATOM 0 HG LEU A 27 58.939 23.786 -4.078 1.00 0.00 H new ATOM 0 HD11 LEU A 27 60.162 25.975 -3.808 1.00 0.00 H new ATOM 0 HD12 LEU A 27 59.266 25.943 -5.346 1.00 0.00 H new ATOM 0 HD13 LEU A 27 58.618 26.847 -3.957 1.00 0.00 H new ATOM 0 HD21 LEU A 27 59.278 24.768 -1.800 1.00 0.00 H new ATOM 0 HD22 LEU A 27 57.759 25.680 -1.968 1.00 0.00 H new ATOM 0 HD23 LEU A 27 57.726 23.902 -1.889 1.00 0.00 H new ATOM 400 N VAL A 28 54.404 22.295 -5.079 1.00 0.00 N ATOM 401 CA VAL A 28 53.103 21.941 -5.727 1.00 0.00 C ATOM 402 C VAL A 28 52.875 20.453 -5.510 1.00 0.00 C ATOM 403 O VAL A 28 53.796 19.739 -5.170 1.00 0.00 O ATOM 404 CB VAL A 28 53.133 22.200 -7.259 1.00 0.00 C ATOM 405 CG1 VAL A 28 53.182 23.706 -7.582 1.00 0.00 C ATOM 406 CG2 VAL A 28 54.411 21.560 -7.860 1.00 0.00 C ATOM 0 H VAL A 28 54.993 21.475 -4.931 1.00 0.00 H new ATOM 0 HA VAL A 28 52.315 22.554 -5.290 1.00 0.00 H new ATOM 0 HB VAL A 28 52.225 21.768 -7.681 1.00 0.00 H new ATOM 0 HG11 VAL A 28 53.202 23.846 -8.663 1.00 0.00 H new ATOM 0 HG12 VAL A 28 52.300 24.196 -7.169 1.00 0.00 H new ATOM 0 HG13 VAL A 28 54.079 24.143 -7.143 1.00 0.00 H new ATOM 0 HG21 VAL A 28 54.437 21.739 -8.935 1.00 0.00 H new ATOM 0 HG22 VAL A 28 55.292 22.004 -7.397 1.00 0.00 H new ATOM 0 HG23 VAL A 28 54.404 20.487 -7.671 1.00 0.00 H new ATOM 416 N LEU A 29 51.655 20.034 -5.722 1.00 0.00 N ATOM 417 CA LEU A 29 51.286 18.595 -5.550 1.00 0.00 C ATOM 418 C LEU A 29 52.310 17.713 -6.266 1.00 0.00 C ATOM 419 O LEU A 29 52.773 16.713 -5.758 1.00 0.00 O ATOM 420 CB LEU A 29 49.850 18.482 -6.105 1.00 0.00 C ATOM 421 CG LEU A 29 49.181 17.055 -6.068 1.00 0.00 C ATOM 422 CD1 LEU A 29 49.849 16.012 -7.001 1.00 0.00 C ATOM 423 CD2 LEU A 29 49.186 16.515 -4.618 1.00 0.00 C ATOM 0 H LEU A 29 50.885 20.637 -6.012 1.00 0.00 H new ATOM 0 HA LEU A 29 51.301 18.252 -4.515 1.00 0.00 H new ATOM 0 HB2 LEU A 29 49.215 19.169 -5.545 1.00 0.00 H new ATOM 0 HB3 LEU A 29 49.858 18.826 -7.139 1.00 0.00 H new ATOM 0 HG LEU A 29 48.165 17.193 -6.437 1.00 0.00 H new ATOM 0 HD11 LEU A 29 49.327 15.059 -6.914 1.00 0.00 H new ATOM 0 HD12 LEU A 29 49.798 16.361 -8.032 1.00 0.00 H new ATOM 0 HD13 LEU A 29 50.892 15.882 -6.713 1.00 0.00 H new ATOM 0 HD21 LEU A 29 48.723 15.529 -4.596 1.00 0.00 H new ATOM 0 HD22 LEU A 29 50.213 16.442 -4.260 1.00 0.00 H new ATOM 0 HD23 LEU A 29 48.625 17.194 -3.975 1.00 0.00 H new ATOM 435 N CYS A 30 52.621 18.157 -7.444 1.00 0.00 N ATOM 436 CA CYS A 30 53.607 17.463 -8.324 1.00 0.00 C ATOM 437 C CYS A 30 54.022 18.461 -9.410 1.00 0.00 C ATOM 438 O CYS A 30 53.349 19.453 -9.618 1.00 0.00 O ATOM 439 CB CYS A 30 52.957 16.220 -8.943 1.00 0.00 C ATOM 440 SG CYS A 30 54.027 15.210 -9.996 1.00 0.00 S ATOM 0 H CYS A 30 52.221 19.002 -7.852 1.00 0.00 H new ATOM 0 HA CYS A 30 54.481 17.135 -7.762 1.00 0.00 H new ATOM 0 HB2 CYS A 30 52.577 15.593 -8.137 1.00 0.00 H new ATOM 0 HB3 CYS A 30 52.097 16.539 -9.532 1.00 0.00 H new ATOM 445 N ASP A 31 55.111 18.173 -10.078 1.00 0.00 N ATOM 446 CA ASP A 31 55.605 19.098 -11.154 1.00 0.00 C ATOM 447 C ASP A 31 56.034 18.414 -12.452 1.00 0.00 C ATOM 448 O ASP A 31 56.258 19.070 -13.454 1.00 0.00 O ATOM 449 CB ASP A 31 56.775 19.897 -10.546 1.00 0.00 C ATOM 450 CG ASP A 31 57.320 20.928 -11.550 1.00 0.00 C ATOM 451 OD1 ASP A 31 56.647 21.934 -11.711 1.00 0.00 O ATOM 452 OD2 ASP A 31 58.375 20.651 -12.099 1.00 0.00 O ATOM 0 H ASP A 31 55.681 17.340 -9.928 1.00 0.00 H new ATOM 0 HA ASP A 31 54.775 19.735 -11.459 1.00 0.00 H new ATOM 0 HB2 ASP A 31 56.441 20.406 -9.642 1.00 0.00 H new ATOM 0 HB3 ASP A 31 57.572 19.214 -10.252 1.00 0.00 H new ATOM 457 N LYS A 32 56.128 17.118 -12.401 1.00 0.00 N ATOM 458 CA LYS A 32 56.545 16.338 -13.600 1.00 0.00 C ATOM 459 C LYS A 32 55.464 16.166 -14.685 1.00 0.00 C ATOM 460 O LYS A 32 55.638 15.403 -15.616 1.00 0.00 O ATOM 461 CB LYS A 32 57.066 14.985 -13.060 1.00 0.00 C ATOM 462 CG LYS A 32 58.445 15.200 -12.331 1.00 0.00 C ATOM 463 CD LYS A 32 58.458 16.160 -11.103 1.00 0.00 C ATOM 464 CE LYS A 32 57.558 15.653 -9.974 1.00 0.00 C ATOM 465 NZ LYS A 32 58.056 14.341 -9.473 1.00 0.00 N ATOM 0 H LYS A 32 55.932 16.558 -11.572 1.00 0.00 H new ATOM 0 HA LYS A 32 57.315 16.891 -14.138 1.00 0.00 H new ATOM 0 HB2 LYS A 32 56.341 14.555 -12.369 1.00 0.00 H new ATOM 0 HB3 LYS A 32 57.184 14.276 -13.880 1.00 0.00 H new ATOM 0 HG2 LYS A 32 58.809 14.226 -12.003 1.00 0.00 H new ATOM 0 HG3 LYS A 32 59.159 15.578 -13.063 1.00 0.00 H new ATOM 0 HD2 LYS A 32 59.479 16.265 -10.735 1.00 0.00 H new ATOM 0 HD3 LYS A 32 58.128 17.151 -11.413 1.00 0.00 H new ATOM 0 HE2 LYS A 32 57.538 16.378 -9.160 1.00 0.00 H new ATOM 0 HE3 LYS A 32 56.534 15.549 -10.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 57.375 13.949 -8.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 58.165 13.683 -10.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 58.976 14.474 -9.006 1.00 0.00 H new ATOM 479 N LYS A 33 54.382 16.889 -14.529 1.00 0.00 N ATOM 480 CA LYS A 33 53.237 16.855 -15.497 1.00 0.00 C ATOM 481 C LYS A 33 52.201 17.859 -15.014 1.00 0.00 C ATOM 482 O LYS A 33 52.099 18.120 -13.831 1.00 0.00 O ATOM 483 CB LYS A 33 52.580 15.449 -15.566 1.00 0.00 C ATOM 484 CG LYS A 33 51.505 15.463 -16.665 1.00 0.00 C ATOM 485 CD LYS A 33 50.917 14.045 -16.850 1.00 0.00 C ATOM 486 CE LYS A 33 49.914 14.033 -18.027 1.00 0.00 C ATOM 487 NZ LYS A 33 48.784 14.977 -17.792 1.00 0.00 N ATOM 0 H LYS A 33 54.240 17.524 -13.743 1.00 0.00 H new ATOM 0 HA LYS A 33 53.606 17.096 -16.494 1.00 0.00 H new ATOM 0 HB2 LYS A 33 53.332 14.690 -15.782 1.00 0.00 H new ATOM 0 HB3 LYS A 33 52.135 15.192 -14.605 1.00 0.00 H new ATOM 0 HG2 LYS A 33 50.712 16.162 -16.400 1.00 0.00 H new ATOM 0 HG3 LYS A 33 51.937 15.811 -17.603 1.00 0.00 H new ATOM 0 HD2 LYS A 33 51.720 13.332 -17.039 1.00 0.00 H new ATOM 0 HD3 LYS A 33 50.418 13.728 -15.934 1.00 0.00 H new ATOM 0 HE2 LYS A 33 50.430 14.303 -18.948 1.00 0.00 H new ATOM 0 HE3 LYS A 33 49.524 13.024 -18.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 47.963 14.684 -18.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 48.528 14.968 -16.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 49.071 15.938 -18.068 1.00 0.00 H new ATOM 501 N CYS A 34 51.465 18.387 -15.959 1.00 0.00 N ATOM 502 CA CYS A 34 50.419 19.384 -15.620 1.00 0.00 C ATOM 503 C CYS A 34 48.966 18.907 -15.752 1.00 0.00 C ATOM 504 O CYS A 34 48.290 19.154 -16.734 1.00 0.00 O ATOM 505 CB CYS A 34 50.607 20.607 -16.498 1.00 0.00 C ATOM 506 SG CYS A 34 52.115 21.603 -16.379 1.00 0.00 S ATOM 0 H CYS A 34 51.548 18.167 -16.951 1.00 0.00 H new ATOM 0 HA CYS A 34 50.559 19.593 -14.560 1.00 0.00 H new ATOM 0 HB2 CYS A 34 50.521 20.276 -17.533 1.00 0.00 H new ATOM 0 HB3 CYS A 34 49.766 21.273 -16.306 1.00 0.00 H new ATOM 511 N ASN A 35 48.542 18.224 -14.728 1.00 0.00 N ATOM 512 CA ASN A 35 47.136 17.691 -14.693 1.00 0.00 C ATOM 513 C ASN A 35 46.246 18.756 -14.019 1.00 0.00 C ATOM 514 O ASN A 35 46.618 19.326 -13.010 1.00 0.00 O ATOM 515 CB ASN A 35 46.992 16.409 -13.837 1.00 0.00 C ATOM 516 CG ASN A 35 48.003 15.320 -14.206 1.00 0.00 C ATOM 517 OD1 ASN A 35 48.726 15.412 -15.174 1.00 0.00 O ATOM 518 ND2 ASN A 35 48.083 14.264 -13.443 1.00 0.00 N ATOM 0 H ASN A 35 49.105 18.006 -13.906 1.00 0.00 H new ATOM 0 HA ASN A 35 46.854 17.461 -15.720 1.00 0.00 H new ATOM 0 HB2 ASN A 35 47.114 16.667 -12.785 1.00 0.00 H new ATOM 0 HB3 ASN A 35 45.983 16.013 -13.954 1.00 0.00 H new ATOM 0 HD21 ASN A 35 48.750 13.525 -13.664 1.00 0.00 H new ATOM 0 HD22 ASN A 35 47.478 14.178 -12.626 1.00 0.00 H new ATOM 525 N GLN A 36 45.098 18.983 -14.603 1.00 0.00 N ATOM 526 CA GLN A 36 44.115 19.982 -14.069 1.00 0.00 C ATOM 527 C GLN A 36 43.285 19.185 -13.055 1.00 0.00 C ATOM 528 O GLN A 36 42.269 18.605 -13.390 1.00 0.00 O ATOM 529 CB GLN A 36 43.239 20.489 -15.241 1.00 0.00 C ATOM 530 CG GLN A 36 44.085 21.164 -16.347 1.00 0.00 C ATOM 531 CD GLN A 36 44.817 22.401 -15.815 1.00 0.00 C ATOM 532 OE1 GLN A 36 45.985 22.600 -16.076 1.00 0.00 O ATOM 533 NE2 GLN A 36 44.168 23.257 -15.072 1.00 0.00 N ATOM 0 H GLN A 36 44.790 18.506 -15.451 1.00 0.00 H new ATOM 0 HA GLN A 36 44.575 20.856 -13.609 1.00 0.00 H new ATOM 0 HB2 GLN A 36 42.685 19.653 -15.668 1.00 0.00 H new ATOM 0 HB3 GLN A 36 42.503 21.199 -14.863 1.00 0.00 H new ATOM 0 HG2 GLN A 36 44.810 20.451 -16.739 1.00 0.00 H new ATOM 0 HG3 GLN A 36 43.439 21.450 -17.177 1.00 0.00 H new ATOM 0 HE21 GLN A 36 43.186 23.096 -14.848 1.00 0.00 H new ATOM 0 HE22 GLN A 36 44.643 24.086 -14.715 1.00 0.00 H new ATOM 542 N ARG A 37 43.757 19.183 -11.836 1.00 0.00 N ATOM 543 CA ARG A 37 43.048 18.438 -10.746 1.00 0.00 C ATOM 544 C ARG A 37 43.406 18.991 -9.370 1.00 0.00 C ATOM 545 O ARG A 37 44.037 20.023 -9.255 1.00 0.00 O ATOM 546 CB ARG A 37 43.438 16.939 -10.827 1.00 0.00 C ATOM 547 CG ARG A 37 44.977 16.785 -10.682 1.00 0.00 C ATOM 548 CD ARG A 37 45.377 15.302 -10.756 1.00 0.00 C ATOM 549 NE ARG A 37 44.969 14.759 -12.089 1.00 0.00 N ATOM 550 CZ ARG A 37 45.264 13.534 -12.445 1.00 0.00 C ATOM 551 NH1 ARG A 37 45.924 12.748 -11.637 1.00 0.00 N ATOM 552 NH2 ARG A 37 44.880 13.129 -13.623 1.00 0.00 N ATOM 0 H ARG A 37 44.606 19.666 -11.544 1.00 0.00 H new ATOM 0 HA ARG A 37 41.973 18.558 -10.883 1.00 0.00 H new ATOM 0 HB2 ARG A 37 42.932 16.379 -10.040 1.00 0.00 H new ATOM 0 HB3 ARG A 37 43.110 16.520 -11.778 1.00 0.00 H new ATOM 0 HG2 ARG A 37 45.481 17.344 -11.471 1.00 0.00 H new ATOM 0 HG3 ARG A 37 45.303 17.209 -9.733 1.00 0.00 H new ATOM 0 HD2 ARG A 37 46.453 15.194 -10.618 1.00 0.00 H new ATOM 0 HD3 ARG A 37 44.895 14.741 -9.956 1.00 0.00 H new ATOM 0 HE ARG A 37 44.450 15.355 -12.734 1.00 0.00 H new ATOM 0 HH11 ARG A 37 46.214 13.087 -10.720 1.00 0.00 H new ATOM 0 HH12 ARG A 37 46.149 11.795 -11.923 1.00 0.00 H new ATOM 0 HH21 ARG A 37 44.366 13.761 -14.237 1.00 0.00 H new ATOM 0 HH22 ARG A 37 45.094 12.180 -13.931 1.00 0.00 H new ATOM 566 N CYS A 38 42.987 18.266 -8.364 1.00 0.00 N ATOM 567 CA CYS A 38 43.268 18.692 -6.965 1.00 0.00 C ATOM 568 C CYS A 38 44.737 18.439 -6.598 1.00 0.00 C ATOM 569 O CYS A 38 45.437 17.701 -7.264 1.00 0.00 O ATOM 570 CB CYS A 38 42.377 17.921 -5.967 1.00 0.00 C ATOM 571 SG CYS A 38 42.700 18.444 -4.268 1.00 0.00 S ATOM 0 H CYS A 38 42.462 17.396 -8.454 1.00 0.00 H new ATOM 0 HA CYS A 38 43.053 19.759 -6.904 1.00 0.00 H new ATOM 0 HB2 CYS A 38 41.327 18.087 -6.209 1.00 0.00 H new ATOM 0 HB3 CYS A 38 42.561 16.851 -6.062 1.00 0.00 H new ATOM 576 N GLY A 39 45.145 19.074 -5.533 1.00 0.00 N ATOM 577 CA GLY A 39 46.541 18.944 -5.033 1.00 0.00 C ATOM 578 C GLY A 39 46.738 19.879 -3.843 1.00 0.00 C ATOM 579 O GLY A 39 46.033 20.864 -3.730 1.00 0.00 O ATOM 0 H GLY A 39 44.554 19.692 -4.977 1.00 0.00 H new ATOM 0 HA2 GLY A 39 46.740 17.914 -4.738 1.00 0.00 H new ATOM 0 HA3 GLY A 39 47.248 19.191 -5.825 1.00 0.00 H new ATOM 583 N CYS A 40 47.681 19.562 -2.985 1.00 0.00 N ATOM 584 CA CYS A 40 47.933 20.429 -1.799 1.00 0.00 C ATOM 585 C CYS A 40 48.217 21.848 -2.250 1.00 0.00 C ATOM 586 O CYS A 40 48.621 22.085 -3.374 1.00 0.00 O ATOM 587 CB CYS A 40 49.146 19.950 -1.003 1.00 0.00 C ATOM 588 SG CYS A 40 49.100 18.306 -0.261 1.00 0.00 S ATOM 0 H CYS A 40 48.283 18.742 -3.059 1.00 0.00 H new ATOM 0 HA CYS A 40 47.043 20.384 -1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 40 50.012 19.991 -1.664 1.00 0.00 H new ATOM 0 HB3 CYS A 40 49.321 20.669 -0.203 1.00 0.00 H new ATOM 593 N ILE A 41 47.996 22.752 -1.338 1.00 0.00 N ATOM 594 CA ILE A 41 48.242 24.178 -1.676 1.00 0.00 C ATOM 595 C ILE A 41 49.775 24.327 -1.719 1.00 0.00 C ATOM 596 O ILE A 41 50.501 23.509 -1.185 1.00 0.00 O ATOM 597 CB ILE A 41 47.656 25.130 -0.584 1.00 0.00 C ATOM 598 CG1 ILE A 41 46.120 24.972 -0.288 1.00 0.00 C ATOM 599 CG2 ILE A 41 47.800 26.572 -1.096 1.00 0.00 C ATOM 600 CD1 ILE A 41 45.711 23.596 0.248 1.00 0.00 C ATOM 0 H ILE A 41 47.662 22.570 -0.391 1.00 0.00 H new ATOM 0 HA ILE A 41 47.765 24.444 -2.619 1.00 0.00 H new ATOM 0 HB ILE A 41 48.204 24.884 0.325 1.00 0.00 H new ATOM 0 HG12 ILE A 41 45.823 25.732 0.435 1.00 0.00 H new ATOM 0 HG13 ILE A 41 45.565 25.170 -1.205 1.00 0.00 H new ATOM 0 HG21 ILE A 41 47.399 27.263 -0.355 1.00 0.00 H new ATOM 0 HG22 ILE A 41 48.853 26.794 -1.267 1.00 0.00 H new ATOM 0 HG23 ILE A 41 47.250 26.683 -2.030 1.00 0.00 H new ATOM 0 HD11 ILE A 41 44.635 23.579 0.423 1.00 0.00 H new ATOM 0 HD12 ILE A 41 45.972 22.829 -0.481 1.00 0.00 H new ATOM 0 HD13 ILE A 41 46.234 23.400 1.184 1.00 0.00 H new ATOM 612 N SER A 42 50.210 25.374 -2.360 1.00 0.00 N ATOM 613 CA SER A 42 51.673 25.648 -2.484 1.00 0.00 C ATOM 614 C SER A 42 52.169 26.166 -1.128 1.00 0.00 C ATOM 615 O SER A 42 52.151 27.346 -0.837 1.00 0.00 O ATOM 616 CB SER A 42 51.877 26.687 -3.619 1.00 0.00 C ATOM 617 OG SER A 42 51.107 27.822 -3.246 1.00 0.00 O ATOM 0 H SER A 42 49.608 26.063 -2.811 1.00 0.00 H new ATOM 0 HA SER A 42 52.242 24.754 -2.740 1.00 0.00 H new ATOM 0 HB2 SER A 42 52.930 26.947 -3.727 1.00 0.00 H new ATOM 0 HB3 SER A 42 51.547 26.288 -4.578 1.00 0.00 H new ATOM 0 HG SER A 42 51.221 27.994 -2.288 1.00 0.00 H new ATOM 623 N GLY A 43 52.600 25.216 -0.342 1.00 0.00 N ATOM 624 CA GLY A 43 53.120 25.500 1.025 1.00 0.00 C ATOM 625 C GLY A 43 52.744 24.350 1.968 1.00 0.00 C ATOM 626 O GLY A 43 53.300 24.247 3.043 1.00 0.00 O ATOM 0 H GLY A 43 52.613 24.229 -0.599 1.00 0.00 H new ATOM 0 HA2 GLY A 43 54.203 25.620 0.995 1.00 0.00 H new ATOM 0 HA3 GLY A 43 52.705 26.438 1.395 1.00 0.00 H new ATOM 630 N THR A 44 51.815 23.526 1.539 1.00 0.00 N ATOM 631 CA THR A 44 51.356 22.362 2.355 1.00 0.00 C ATOM 632 C THR A 44 51.635 21.070 1.595 1.00 0.00 C ATOM 633 O THR A 44 51.687 21.054 0.380 1.00 0.00 O ATOM 634 CB THR A 44 49.832 22.456 2.640 1.00 0.00 C ATOM 635 OG1 THR A 44 49.163 22.479 1.381 1.00 0.00 O ATOM 636 CG2 THR A 44 49.476 23.784 3.298 1.00 0.00 C ATOM 0 H THR A 44 51.348 23.617 0.637 1.00 0.00 H new ATOM 0 HA THR A 44 51.896 22.370 3.302 1.00 0.00 H new ATOM 0 HB THR A 44 49.551 21.621 3.281 1.00 0.00 H new ATOM 0 HG1 THR A 44 48.226 22.218 1.503 1.00 0.00 H new ATOM 0 HG21 THR A 44 48.403 23.821 3.485 1.00 0.00 H new ATOM 0 HG22 THR A 44 50.013 23.878 4.242 1.00 0.00 H new ATOM 0 HG23 THR A 44 49.757 24.604 2.638 1.00 0.00 H new ATOM 644 N VAL A 45 51.803 20.032 2.368 1.00 0.00 N ATOM 645 CA VAL A 45 52.086 18.671 1.826 1.00 0.00 C ATOM 646 C VAL A 45 51.154 17.616 2.407 1.00 0.00 C ATOM 647 O VAL A 45 50.969 17.525 3.604 1.00 0.00 O ATOM 648 CB VAL A 45 53.554 18.265 2.125 1.00 0.00 C ATOM 649 CG1 VAL A 45 54.458 19.141 1.289 1.00 0.00 C ATOM 650 CG2 VAL A 45 53.936 18.503 3.596 1.00 0.00 C ATOM 0 H VAL A 45 51.754 20.073 3.386 1.00 0.00 H new ATOM 0 HA VAL A 45 51.921 18.719 0.750 1.00 0.00 H new ATOM 0 HB VAL A 45 53.660 17.204 1.901 1.00 0.00 H new ATOM 0 HG11 VAL A 45 55.498 18.877 1.479 1.00 0.00 H new ATOM 0 HG12 VAL A 45 54.233 18.992 0.233 1.00 0.00 H new ATOM 0 HG13 VAL A 45 54.295 20.186 1.551 1.00 0.00 H new ATOM 0 HG21 VAL A 45 54.972 18.204 3.756 1.00 0.00 H new ATOM 0 HG22 VAL A 45 53.823 19.560 3.835 1.00 0.00 H new ATOM 0 HG23 VAL A 45 53.284 17.914 4.241 1.00 0.00 H new ATOM 660 N LEU A 46 50.606 16.846 1.503 1.00 0.00 N ATOM 661 CA LEU A 46 49.656 15.749 1.854 1.00 0.00 C ATOM 662 C LEU A 46 50.357 14.814 2.849 1.00 0.00 C ATOM 663 O LEU A 46 51.204 14.039 2.455 1.00 0.00 O ATOM 664 CB LEU A 46 49.281 15.042 0.528 1.00 0.00 C ATOM 665 CG LEU A 46 48.182 13.971 0.718 1.00 0.00 C ATOM 666 CD1 LEU A 46 46.869 14.663 1.163 1.00 0.00 C ATOM 667 CD2 LEU A 46 47.951 13.232 -0.615 1.00 0.00 C ATOM 0 H LEU A 46 50.785 16.936 0.503 1.00 0.00 H new ATOM 0 HA LEU A 46 48.742 16.104 2.330 1.00 0.00 H new ATOM 0 HB2 LEU A 46 48.939 15.785 -0.192 1.00 0.00 H new ATOM 0 HB3 LEU A 46 50.170 14.574 0.105 1.00 0.00 H new ATOM 0 HG LEU A 46 48.493 13.255 1.478 1.00 0.00 H new ATOM 0 HD11 LEU A 46 46.090 13.913 1.299 1.00 0.00 H new ATOM 0 HD12 LEU A 46 47.035 15.188 2.104 1.00 0.00 H new ATOM 0 HD13 LEU A 46 46.557 15.376 0.400 1.00 0.00 H new ATOM 0 HD21 LEU A 46 47.176 12.477 -0.483 1.00 0.00 H new ATOM 0 HD22 LEU A 46 47.636 13.945 -1.377 1.00 0.00 H new ATOM 0 HD23 LEU A 46 48.877 12.751 -0.930 1.00 0.00 H new ATOM 679 N LYS A 47 49.971 14.939 4.098 1.00 0.00 N ATOM 680 CA LYS A 47 50.525 14.129 5.240 1.00 0.00 C ATOM 681 C LYS A 47 51.303 12.853 4.858 1.00 0.00 C ATOM 682 O LYS A 47 52.413 12.659 5.314 1.00 0.00 O ATOM 683 CB LYS A 47 49.338 13.779 6.175 1.00 0.00 C ATOM 684 CG LYS A 47 49.785 12.916 7.395 1.00 0.00 C ATOM 685 CD LYS A 47 50.893 13.598 8.249 1.00 0.00 C ATOM 686 CE LYS A 47 50.419 14.944 8.825 1.00 0.00 C ATOM 687 NZ LYS A 47 51.511 15.542 9.645 1.00 0.00 N ATOM 0 H LYS A 47 49.256 15.606 4.388 1.00 0.00 H new ATOM 0 HA LYS A 47 51.280 14.748 5.724 1.00 0.00 H new ATOM 0 HB2 LYS A 47 48.876 14.699 6.533 1.00 0.00 H new ATOM 0 HB3 LYS A 47 48.578 13.240 5.609 1.00 0.00 H new ATOM 0 HG2 LYS A 47 48.920 12.714 8.027 1.00 0.00 H new ATOM 0 HG3 LYS A 47 50.150 11.953 7.038 1.00 0.00 H new ATOM 0 HD2 LYS A 47 51.184 12.935 9.064 1.00 0.00 H new ATOM 0 HD3 LYS A 47 51.780 13.757 7.635 1.00 0.00 H new ATOM 0 HE2 LYS A 47 50.143 15.621 8.017 1.00 0.00 H new ATOM 0 HE3 LYS A 47 49.528 14.798 9.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 51.225 16.489 9.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 51.695 14.938 10.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 52.375 15.617 9.071 1.00 0.00 H new ATOM 701 N SER A 48 50.699 12.029 4.040 1.00 0.00 N ATOM 702 CA SER A 48 51.359 10.758 3.599 1.00 0.00 C ATOM 703 C SER A 48 51.195 10.562 2.098 1.00 0.00 C ATOM 704 O SER A 48 50.512 11.331 1.449 1.00 0.00 O ATOM 705 CB SER A 48 50.727 9.579 4.360 1.00 0.00 C ATOM 706 OG SER A 48 50.976 9.869 5.729 1.00 0.00 O ATOM 0 H SER A 48 49.767 12.182 3.654 1.00 0.00 H new ATOM 0 HA SER A 48 52.425 10.810 3.818 1.00 0.00 H new ATOM 0 HB2 SER A 48 49.659 9.502 4.158 1.00 0.00 H new ATOM 0 HB3 SER A 48 51.176 8.630 4.067 1.00 0.00 H new ATOM 0 HG SER A 48 50.599 9.158 6.288 1.00 0.00 H new ATOM 712 N LYS A 49 51.844 9.522 1.623 1.00 0.00 N ATOM 713 CA LYS A 49 51.838 9.123 0.175 1.00 0.00 C ATOM 714 C LYS A 49 50.490 9.316 -0.512 1.00 0.00 C ATOM 715 O LYS A 49 50.438 9.498 -1.714 1.00 0.00 O ATOM 716 CB LYS A 49 52.265 7.640 0.068 1.00 0.00 C ATOM 717 CG LYS A 49 53.722 7.445 0.571 1.00 0.00 C ATOM 718 CD LYS A 49 54.706 8.264 -0.306 1.00 0.00 C ATOM 719 CE LYS A 49 56.138 8.058 0.182 1.00 0.00 C ATOM 720 NZ LYS A 49 57.067 8.865 -0.660 1.00 0.00 N ATOM 0 H LYS A 49 52.404 8.905 2.210 1.00 0.00 H new ATOM 0 HA LYS A 49 52.538 9.780 -0.341 1.00 0.00 H new ATOM 0 HB2 LYS A 49 51.587 7.019 0.654 1.00 0.00 H new ATOM 0 HB3 LYS A 49 52.186 7.308 -0.967 1.00 0.00 H new ATOM 0 HG2 LYS A 49 53.801 7.761 1.611 1.00 0.00 H new ATOM 0 HG3 LYS A 49 53.987 6.388 0.538 1.00 0.00 H new ATOM 0 HD2 LYS A 49 54.620 7.955 -1.348 1.00 0.00 H new ATOM 0 HD3 LYS A 49 54.448 9.322 -0.265 1.00 0.00 H new ATOM 0 HE2 LYS A 49 56.225 8.356 1.227 1.00 0.00 H new ATOM 0 HE3 LYS A 49 56.404 7.002 0.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 58.050 8.637 -0.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 56.906 8.645 -1.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 56.894 9.877 -0.496 1.00 0.00 H new ATOM 734 N ASP A 50 49.445 9.274 0.273 1.00 0.00 N ATOM 735 CA ASP A 50 48.083 9.455 -0.300 1.00 0.00 C ATOM 736 C ASP A 50 47.061 9.688 0.827 1.00 0.00 C ATOM 737 O ASP A 50 46.092 8.966 0.972 1.00 0.00 O ATOM 738 CB ASP A 50 47.724 8.183 -1.135 1.00 0.00 C ATOM 739 CG ASP A 50 46.348 8.354 -1.810 1.00 0.00 C ATOM 740 OD1 ASP A 50 46.257 9.246 -2.639 1.00 0.00 O ATOM 741 OD2 ASP A 50 45.465 7.586 -1.463 1.00 0.00 O ATOM 0 H ASP A 50 49.478 9.123 1.281 1.00 0.00 H new ATOM 0 HA ASP A 50 48.059 10.329 -0.950 1.00 0.00 H new ATOM 0 HB2 ASP A 50 48.489 8.009 -1.892 1.00 0.00 H new ATOM 0 HB3 ASP A 50 47.712 7.306 -0.487 1.00 0.00 H new ATOM 746 N SER A 51 47.318 10.709 1.606 1.00 0.00 N ATOM 747 CA SER A 51 46.405 11.057 2.741 1.00 0.00 C ATOM 748 C SER A 51 45.214 11.844 2.137 1.00 0.00 C ATOM 749 O SER A 51 44.895 11.665 0.976 1.00 0.00 O ATOM 750 CB SER A 51 47.240 11.891 3.749 1.00 0.00 C ATOM 751 OG SER A 51 46.396 12.118 4.869 1.00 0.00 O ATOM 0 H SER A 51 48.127 11.322 1.504 1.00 0.00 H new ATOM 0 HA SER A 51 46.002 10.193 3.270 1.00 0.00 H new ATOM 0 HB2 SER A 51 48.143 11.356 4.044 1.00 0.00 H new ATOM 0 HB3 SER A 51 47.559 12.834 3.304 1.00 0.00 H new ATOM 0 HG SER A 51 46.402 13.071 5.095 1.00 0.00 H new ATOM 757 N SER A 52 44.589 12.684 2.923 1.00 0.00 N ATOM 758 CA SER A 52 43.425 13.500 2.440 1.00 0.00 C ATOM 759 C SER A 52 43.610 14.970 2.854 1.00 0.00 C ATOM 760 O SER A 52 42.984 15.850 2.295 1.00 0.00 O ATOM 761 CB SER A 52 42.138 12.931 3.057 1.00 0.00 C ATOM 762 OG SER A 52 41.088 13.736 2.536 1.00 0.00 O ATOM 0 H SER A 52 44.839 12.844 3.899 1.00 0.00 H new ATOM 0 HA SER A 52 43.362 13.454 1.353 1.00 0.00 H new ATOM 0 HB2 SER A 52 42.002 11.884 2.788 1.00 0.00 H new ATOM 0 HB3 SER A 52 42.168 12.979 4.146 1.00 0.00 H new ATOM 0 HG SER A 52 40.230 13.424 2.891 1.00 0.00 H new ATOM 768 N GLU A 53 44.465 15.181 3.824 1.00 0.00 N ATOM 769 CA GLU A 53 44.749 16.559 4.335 1.00 0.00 C ATOM 770 C GLU A 53 46.254 16.824 4.301 1.00 0.00 C ATOM 771 O GLU A 53 47.054 15.963 4.617 1.00 0.00 O ATOM 772 CB GLU A 53 44.218 16.679 5.775 1.00 0.00 C ATOM 773 CG GLU A 53 42.692 16.454 5.764 1.00 0.00 C ATOM 774 CD GLU A 53 42.137 16.593 7.189 1.00 0.00 C ATOM 775 OE1 GLU A 53 42.213 15.604 7.901 1.00 0.00 O ATOM 776 OE2 GLU A 53 41.667 17.680 7.488 1.00 0.00 O ATOM 0 H GLU A 53 44.989 14.442 4.293 1.00 0.00 H new ATOM 0 HA GLU A 53 44.253 17.297 3.705 1.00 0.00 H new ATOM 0 HB2 GLU A 53 44.703 15.945 6.418 1.00 0.00 H new ATOM 0 HB3 GLU A 53 44.451 17.663 6.182 1.00 0.00 H new ATOM 0 HG2 GLU A 53 42.213 17.178 5.105 1.00 0.00 H new ATOM 0 HG3 GLU A 53 42.464 15.464 5.370 1.00 0.00 H new ATOM 783 N CYS A 54 46.570 18.030 3.911 1.00 0.00 N ATOM 784 CA CYS A 54 47.989 18.478 3.809 1.00 0.00 C ATOM 785 C CYS A 54 48.344 19.360 5.011 1.00 0.00 C ATOM 786 O CYS A 54 47.477 19.907 5.665 1.00 0.00 O ATOM 787 CB CYS A 54 48.138 19.260 2.516 1.00 0.00 C ATOM 788 SG CYS A 54 47.536 18.468 1.004 1.00 0.00 S ATOM 0 H CYS A 54 45.886 18.741 3.652 1.00 0.00 H new ATOM 0 HA CYS A 54 48.663 17.621 3.808 1.00 0.00 H new ATOM 0 HB2 CYS A 54 47.616 20.210 2.632 1.00 0.00 H new ATOM 0 HB3 CYS A 54 49.194 19.492 2.380 1.00 0.00 H new ATOM 793 N VAL A 55 49.624 19.463 5.251 1.00 0.00 N ATOM 794 CA VAL A 55 50.159 20.281 6.380 1.00 0.00 C ATOM 795 C VAL A 55 51.506 20.842 5.935 1.00 0.00 C ATOM 796 O VAL A 55 52.210 20.178 5.205 1.00 0.00 O ATOM 797 CB VAL A 55 50.361 19.400 7.645 1.00 0.00 C ATOM 798 CG1 VAL A 55 49.037 18.757 8.111 1.00 0.00 C ATOM 799 CG2 VAL A 55 51.433 18.327 7.471 1.00 0.00 C ATOM 0 H VAL A 55 50.342 19.000 4.694 1.00 0.00 H new ATOM 0 HA VAL A 55 49.460 21.079 6.630 1.00 0.00 H new ATOM 0 HB VAL A 55 50.714 20.083 8.418 1.00 0.00 H new ATOM 0 HG11 VAL A 55 49.220 18.149 8.997 1.00 0.00 H new ATOM 0 HG12 VAL A 55 48.317 19.540 8.350 1.00 0.00 H new ATOM 0 HG13 VAL A 55 48.638 18.128 7.315 1.00 0.00 H new ATOM 0 HG21 VAL A 55 51.522 17.749 8.391 1.00 0.00 H new ATOM 0 HG22 VAL A 55 51.155 17.664 6.652 1.00 0.00 H new ATOM 0 HG23 VAL A 55 52.389 18.801 7.246 1.00 0.00 H new ATOM 809 N HIS A 56 51.844 22.027 6.373 1.00 0.00 N ATOM 810 CA HIS A 56 53.154 22.631 5.971 1.00 0.00 C ATOM 811 C HIS A 56 54.346 21.696 6.268 1.00 0.00 C ATOM 812 O HIS A 56 54.267 20.862 7.151 1.00 0.00 O ATOM 813 CB HIS A 56 53.325 23.962 6.722 1.00 0.00 C ATOM 814 CG HIS A 56 52.191 24.901 6.298 1.00 0.00 C ATOM 815 ND1 HIS A 56 52.223 25.681 5.270 1.00 0.00 N ATOM 816 CD2 HIS A 56 50.947 25.128 6.861 1.00 0.00 C ATOM 817 CE1 HIS A 56 51.111 26.339 5.185 1.00 0.00 C ATOM 818 NE2 HIS A 56 50.288 26.027 6.155 1.00 0.00 N ATOM 0 H HIS A 56 51.272 22.603 6.991 1.00 0.00 H new ATOM 0 HA HIS A 56 53.144 22.794 4.893 1.00 0.00 H new ATOM 0 HB2 HIS A 56 53.299 23.797 7.799 1.00 0.00 H new ATOM 0 HB3 HIS A 56 54.293 24.407 6.491 1.00 0.00 H new ATOM 0 HD1 HIS A 56 53.006 25.766 4.622 1.00 0.00 H new ATOM 0 HD2 HIS A 56 50.571 24.641 7.748 1.00 0.00 H new ATOM 0 HE1 HIS A 56 50.889 27.057 4.409 1.00 0.00 H new ATOM 826 N PRO A 57 55.419 21.852 5.522 1.00 0.00 N ATOM 827 CA PRO A 57 56.636 21.036 5.717 1.00 0.00 C ATOM 828 C PRO A 57 57.259 21.259 7.104 1.00 0.00 C ATOM 829 O PRO A 57 58.015 20.432 7.576 1.00 0.00 O ATOM 830 CB PRO A 57 57.579 21.540 4.603 1.00 0.00 C ATOM 831 CG PRO A 57 57.088 22.901 4.281 1.00 0.00 C ATOM 832 CD PRO A 57 55.603 22.816 4.416 1.00 0.00 C ATOM 0 HA PRO A 57 56.434 19.966 5.666 1.00 0.00 H new ATOM 0 HB2 PRO A 57 58.615 21.563 4.941 1.00 0.00 H new ATOM 0 HB3 PRO A 57 57.543 20.889 3.729 1.00 0.00 H new ATOM 0 HG2 PRO A 57 57.505 23.643 4.962 1.00 0.00 H new ATOM 0 HG3 PRO A 57 57.377 23.197 3.272 1.00 0.00 H new ATOM 0 HD2 PRO A 57 55.164 23.786 4.650 1.00 0.00 H new ATOM 0 HD3 PRO A 57 55.134 22.467 3.496 1.00 0.00 H new ATOM 840 N SER A 58 56.901 22.374 7.688 1.00 0.00 N ATOM 841 CA SER A 58 57.409 22.761 9.039 1.00 0.00 C ATOM 842 C SER A 58 56.570 22.204 10.205 1.00 0.00 C ATOM 843 O SER A 58 56.999 22.298 11.339 1.00 0.00 O ATOM 844 CB SER A 58 57.446 24.299 9.107 1.00 0.00 C ATOM 845 OG SER A 58 56.101 24.703 8.879 1.00 0.00 O ATOM 0 H SER A 58 56.260 23.050 7.273 1.00 0.00 H new ATOM 0 HA SER A 58 58.401 22.325 9.158 1.00 0.00 H new ATOM 0 HB2 SER A 58 57.804 24.644 10.077 1.00 0.00 H new ATOM 0 HB3 SER A 58 58.117 24.713 8.354 1.00 0.00 H new ATOM 0 HG SER A 58 56.044 25.681 8.909 1.00 0.00 H new ATOM 851 N LYS A 59 55.418 21.648 9.910 1.00 0.00 N ATOM 852 CA LYS A 59 54.546 21.087 10.996 1.00 0.00 C ATOM 853 C LYS A 59 54.344 19.573 10.892 1.00 0.00 C ATOM 854 O LYS A 59 54.032 18.945 11.885 1.00 0.00 O ATOM 855 CB LYS A 59 53.176 21.788 10.956 1.00 0.00 C ATOM 856 CG LYS A 59 52.461 21.596 9.622 1.00 0.00 C ATOM 857 CD LYS A 59 51.101 22.360 9.626 1.00 0.00 C ATOM 858 CE LYS A 59 50.168 21.901 10.773 1.00 0.00 C ATOM 859 NZ LYS A 59 49.893 20.438 10.687 1.00 0.00 N ATOM 0 H LYS A 59 55.043 21.558 8.966 1.00 0.00 H new ATOM 0 HA LYS A 59 55.056 21.272 11.941 1.00 0.00 H new ATOM 0 HB2 LYS A 59 52.550 21.401 11.760 1.00 0.00 H new ATOM 0 HB3 LYS A 59 53.311 22.853 11.142 1.00 0.00 H new ATOM 0 HG2 LYS A 59 53.089 21.960 8.809 1.00 0.00 H new ATOM 0 HG3 LYS A 59 52.290 20.535 9.442 1.00 0.00 H new ATOM 0 HD2 LYS A 59 51.289 23.430 9.720 1.00 0.00 H new ATOM 0 HD3 LYS A 59 50.599 22.208 8.670 1.00 0.00 H new ATOM 0 HE2 LYS A 59 50.627 22.132 11.734 1.00 0.00 H new ATOM 0 HE3 LYS A 59 49.230 22.454 10.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 49.616 20.081 11.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 49.122 20.269 10.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 50.749 19.942 10.367 1.00 0.00 H new ATOM 873 N CYS A 60 54.520 19.039 9.707 1.00 0.00 N ATOM 874 CA CYS A 60 54.355 17.562 9.491 1.00 0.00 C ATOM 875 C CYS A 60 54.931 16.696 10.633 1.00 0.00 C ATOM 876 O CYS A 60 54.195 15.827 11.073 1.00 0.00 O ATOM 877 CB CYS A 60 55.044 17.162 8.178 1.00 0.00 C ATOM 878 SG CYS A 60 54.308 17.466 6.557 1.00 0.00 S ATOM 879 OXT CYS A 60 56.068 16.951 10.995 1.00 0.00 O ATOM 0 H CYS A 60 54.773 19.566 8.871 1.00 0.00 H new ATOM 0 HA CYS A 60 53.282 17.375 9.458 1.00 0.00 H new ATOM 0 HB2 CYS A 60 56.016 17.654 8.175 1.00 0.00 H new ATOM 0 HB3 CYS A 60 55.230 16.090 8.239 1.00 0.00 H new