USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 312 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 44 THR OG1 : rot -80:sc= -0.716! USER MOD Set 1.2: A 47 ASN : amide:sc= -1.02! K(o=-1.7!,f=-2.9) USER MOD Set 2.1: A 23 THR OG1 : rot 64:sc= 0.324 USER MOD Set 2.2: A 46 ASN :FLIP amide:sc= -3.05! C(o=-11!,f=-2.7!) USER MOD Set 3.1: A 39 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 40 SER OG : rot 180:sc= 0 USER MOD Set 4.1: A 5 GLN : amide:sc= -0.723 K(o=-2,f=-5.7!) USER MOD Set 4.2: A 6 HIS : no HD1:sc= -1.27 X(o=-2,f=-1.5) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS :FLIP no HD1:sc= 0.187 F(o=-3.1!,f=0.19) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 145:sc= 0.164 USER MOD Single : A 21 HIS : no HD1:sc= -0.361 K(o=-0.36,f=-1.6) USER MOD Single : A 22 ASN : amide:sc= -1.52 K(o=-1.5,f=-3.9!) USER MOD Single : A 35 GLN : amide:sc= -0.336 K(o=-0.34,f=-2.1!) USER MOD Single : A 38 SER OG : rot 180:sc= -0.264 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 157:sc= -0.119 (180deg=-0.674) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N LYS A 2 2.709 -5.805 -7.364 1.00 0.00 N ATOM 23 CA LYS A 2 3.178 -6.138 -6.024 1.00 0.00 C ATOM 24 C LYS A 2 3.659 -4.884 -5.305 1.00 0.00 C ATOM 25 O LYS A 2 4.010 -3.889 -5.940 1.00 0.00 O ATOM 26 CB LYS A 2 4.321 -7.151 -6.109 1.00 0.00 C ATOM 27 CG LYS A 2 5.571 -6.465 -6.665 1.00 0.00 C ATOM 28 CD LYS A 2 6.132 -7.288 -7.826 1.00 0.00 C ATOM 29 CE LYS A 2 6.537 -8.675 -7.322 1.00 0.00 C ATOM 30 NZ LYS A 2 8.009 -8.710 -7.096 1.00 0.00 N ATOM 0 HA LYS A 2 2.351 -6.572 -5.463 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.529 -7.564 -5.122 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.035 -7.985 -6.750 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.326 -5.459 -7.004 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.322 -6.363 -5.881 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.385 -7.380 -8.614 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.994 -6.782 -8.261 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.010 -8.905 -6.396 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.252 -9.436 -8.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.285 -9.652 -6.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.502 -8.508 -7.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.269 -7.994 -6.388 1.00 0.00 H new ATOM 44 N CYS A 3 3.673 -4.933 -3.978 1.00 0.00 N ATOM 45 CA CYS A 3 4.114 -3.787 -3.193 1.00 0.00 C ATOM 46 C CYS A 3 4.591 -4.227 -1.813 1.00 0.00 C ATOM 47 O CYS A 3 4.675 -5.420 -1.523 1.00 0.00 O ATOM 48 CB CYS A 3 2.968 -2.784 -3.051 1.00 0.00 C ATOM 49 SG CYS A 3 2.513 -2.162 -4.688 1.00 0.00 S ATOM 0 H CYS A 3 3.388 -5.744 -3.429 1.00 0.00 H new ATOM 0 HA CYS A 3 4.948 -3.314 -3.711 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.109 -3.260 -2.578 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.270 -1.958 -2.406 1.00 0.00 H new ATOM 54 N TYR A 4 4.903 -3.252 -0.965 1.00 0.00 N ATOM 55 CA TYR A 4 5.374 -3.541 0.381 1.00 0.00 C ATOM 56 C TYR A 4 4.204 -3.872 1.292 1.00 0.00 C ATOM 57 O TYR A 4 3.601 -2.990 1.903 1.00 0.00 O ATOM 58 CB TYR A 4 6.141 -2.340 0.929 1.00 0.00 C ATOM 59 CG TYR A 4 7.454 -2.233 0.199 1.00 0.00 C ATOM 60 CD1 TYR A 4 8.422 -3.227 0.365 1.00 0.00 C ATOM 61 CD2 TYR A 4 7.699 -1.151 -0.652 1.00 0.00 C ATOM 62 CE1 TYR A 4 9.637 -3.140 -0.319 1.00 0.00 C ATOM 63 CE2 TYR A 4 8.915 -1.061 -1.337 1.00 0.00 C ATOM 64 CZ TYR A 4 9.886 -2.057 -1.171 1.00 0.00 C ATOM 65 OH TYR A 4 11.086 -1.972 -1.847 1.00 0.00 O ATOM 0 H TYR A 4 4.838 -2.259 -1.187 1.00 0.00 H new ATOM 0 HA TYR A 4 6.039 -4.404 0.343 1.00 0.00 H new ATOM 0 HB2 TYR A 4 5.559 -1.428 0.797 1.00 0.00 H new ATOM 0 HB3 TYR A 4 6.312 -2.457 1.999 1.00 0.00 H new ATOM 0 HD1 TYR A 4 8.231 -4.063 1.022 1.00 0.00 H new ATOM 0 HD2 TYR A 4 6.949 -0.385 -0.780 1.00 0.00 H new ATOM 0 HE1 TYR A 4 10.385 -3.909 -0.191 1.00 0.00 H new ATOM 0 HE2 TYR A 4 9.105 -0.225 -1.993 1.00 0.00 H new ATOM 0 HH TYR A 4 11.095 -1.160 -2.396 1.00 0.00 H new ATOM 75 N GLN A 5 3.890 -5.154 1.367 1.00 0.00 N ATOM 76 CA GLN A 5 2.782 -5.616 2.197 1.00 0.00 C ATOM 77 C GLN A 5 3.290 -6.233 3.497 1.00 0.00 C ATOM 78 O GLN A 5 2.528 -6.409 4.448 1.00 0.00 O ATOM 79 CB GLN A 5 1.956 -6.649 1.428 1.00 0.00 C ATOM 80 CG GLN A 5 0.530 -6.672 1.978 1.00 0.00 C ATOM 81 CD GLN A 5 0.058 -8.114 2.137 1.00 0.00 C ATOM 82 OE1 GLN A 5 0.866 -9.009 2.382 1.00 0.00 O ATOM 83 NE2 GLN A 5 -1.211 -8.392 2.012 1.00 0.00 N ATOM 0 H GLN A 5 4.382 -5.894 0.867 1.00 0.00 H new ATOM 0 HA GLN A 5 2.160 -4.756 2.444 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.944 -6.403 0.366 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.409 -7.636 1.522 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.494 -6.160 2.940 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.137 -6.134 1.305 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.878 -7.648 1.809 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.535 -9.353 2.117 1.00 0.00 H new ATOM 92 N HIS A 6 4.577 -6.558 3.536 1.00 0.00 N ATOM 93 CA HIS A 6 5.167 -7.153 4.731 1.00 0.00 C ATOM 94 C HIS A 6 6.642 -6.783 4.842 1.00 0.00 C ATOM 95 O HIS A 6 7.459 -7.583 5.297 1.00 0.00 O ATOM 96 CB HIS A 6 5.020 -8.676 4.686 1.00 0.00 C ATOM 97 CG HIS A 6 3.624 -9.058 5.099 1.00 0.00 C ATOM 98 ND1 HIS A 6 2.836 -9.909 4.339 1.00 0.00 N ATOM 99 CD2 HIS A 6 2.863 -8.717 6.190 1.00 0.00 C ATOM 100 CE1 HIS A 6 1.659 -10.048 4.977 1.00 0.00 C ATOM 101 NE2 HIS A 6 1.623 -9.344 6.110 1.00 0.00 N ATOM 0 H HIS A 6 5.227 -6.422 2.762 1.00 0.00 H new ATOM 0 HA HIS A 6 4.641 -6.765 5.604 1.00 0.00 H new ATOM 0 HB2 HIS A 6 5.226 -9.042 3.680 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.748 -9.142 5.350 1.00 0.00 H new ATOM 0 HD2 HIS A 6 3.179 -8.062 6.989 1.00 0.00 H new ATOM 0 HE1 HIS A 6 0.843 -10.656 4.616 1.00 0.00 H new ATOM 0 HE2 HIS A 6 0.852 -9.279 6.775 1.00 0.00 H new ATOM 109 N GLY A 7 6.974 -5.567 4.423 1.00 0.00 N ATOM 110 CA GLY A 7 8.356 -5.100 4.480 1.00 0.00 C ATOM 111 C GLY A 7 9.082 -5.396 3.174 1.00 0.00 C ATOM 112 O GLY A 7 10.037 -4.708 2.814 1.00 0.00 O ATOM 0 H GLY A 7 6.312 -4.891 4.043 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.374 -4.028 4.676 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.874 -5.585 5.307 1.00 0.00 H new ATOM 116 N LYS A 8 8.622 -6.423 2.468 1.00 0.00 N ATOM 117 CA LYS A 8 9.234 -6.802 1.201 1.00 0.00 C ATOM 118 C LYS A 8 8.202 -6.768 0.078 1.00 0.00 C ATOM 119 O LYS A 8 7.062 -7.196 0.258 1.00 0.00 O ATOM 120 CB LYS A 8 9.828 -8.209 1.310 1.00 0.00 C ATOM 121 CG LYS A 8 10.125 -8.526 2.778 1.00 0.00 C ATOM 122 CD LYS A 8 11.183 -9.629 2.861 1.00 0.00 C ATOM 123 CE LYS A 8 10.549 -10.975 2.505 1.00 0.00 C ATOM 124 NZ LYS A 8 11.470 -11.739 1.617 1.00 0.00 N ATOM 0 H LYS A 8 7.833 -7.004 2.750 1.00 0.00 H new ATOM 0 HA LYS A 8 10.027 -6.090 0.972 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.132 -8.942 0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.742 -8.276 0.720 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.478 -7.631 3.290 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.213 -8.844 3.284 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.005 -9.411 2.179 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.604 -9.668 3.866 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.346 -11.544 3.412 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.593 -10.818 2.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.039 -12.654 1.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.643 -11.196 0.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.372 -11.900 2.109 1.00 0.00 H new ATOM 138 N VAL A 9 8.609 -6.252 -1.077 1.00 0.00 N ATOM 139 CA VAL A 9 7.710 -6.163 -2.222 1.00 0.00 C ATOM 140 C VAL A 9 7.084 -7.522 -2.517 1.00 0.00 C ATOM 141 O VAL A 9 7.701 -8.375 -3.156 1.00 0.00 O ATOM 142 CB VAL A 9 8.479 -5.676 -3.450 1.00 0.00 C ATOM 143 CG1 VAL A 9 8.422 -4.148 -3.517 1.00 0.00 C ATOM 144 CG2 VAL A 9 9.939 -6.125 -3.348 1.00 0.00 C ATOM 0 H VAL A 9 9.548 -5.892 -1.245 1.00 0.00 H new ATOM 0 HA VAL A 9 6.917 -5.454 -1.985 1.00 0.00 H new ATOM 0 HB VAL A 9 8.029 -6.097 -4.349 1.00 0.00 H new ATOM 0 HG11 VAL A 9 8.971 -3.801 -4.393 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.383 -3.825 -3.588 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.872 -3.727 -2.618 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.488 -5.778 -4.223 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.387 -5.704 -2.448 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.983 -7.213 -3.300 1.00 0.00 H new ATOM 154 N VAL A 10 5.857 -7.719 -2.045 1.00 0.00 N ATOM 155 CA VAL A 10 5.162 -8.984 -2.265 1.00 0.00 C ATOM 156 C VAL A 10 3.887 -8.771 -3.073 1.00 0.00 C ATOM 157 O VAL A 10 3.282 -7.699 -3.030 1.00 0.00 O ATOM 158 CB VAL A 10 4.813 -9.630 -0.924 1.00 0.00 C ATOM 159 CG1 VAL A 10 6.098 -9.940 -0.156 1.00 0.00 C ATOM 160 CG2 VAL A 10 3.949 -8.670 -0.105 1.00 0.00 C ATOM 0 H VAL A 10 5.328 -7.028 -1.513 1.00 0.00 H new ATOM 0 HA VAL A 10 5.826 -9.642 -2.826 1.00 0.00 H new ATOM 0 HB VAL A 10 4.263 -10.555 -1.099 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.848 -10.400 0.800 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.714 -10.625 -0.739 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.649 -9.016 0.019 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.700 -9.130 0.851 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.498 -7.745 0.070 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.032 -8.450 -0.651 1.00 0.00 H new ATOM 170 N THR A 11 3.485 -9.803 -3.807 1.00 0.00 N ATOM 171 CA THR A 11 2.280 -9.729 -4.624 1.00 0.00 C ATOM 172 C THR A 11 1.036 -9.917 -3.760 1.00 0.00 C ATOM 173 O THR A 11 0.860 -10.958 -3.128 1.00 0.00 O ATOM 174 CB THR A 11 2.320 -10.812 -5.705 1.00 0.00 C ATOM 175 OG1 THR A 11 3.452 -10.602 -6.540 1.00 0.00 O ATOM 176 CG2 THR A 11 1.044 -10.749 -6.546 1.00 0.00 C ATOM 0 H THR A 11 3.974 -10.697 -3.853 1.00 0.00 H new ATOM 0 HA THR A 11 2.238 -8.746 -5.093 1.00 0.00 H new ATOM 0 HB THR A 11 2.390 -11.792 -5.234 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.481 -11.295 -7.232 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.076 -11.521 -7.314 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.177 -10.911 -5.905 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.968 -9.770 -7.019 1.00 0.00 H new ATOM 184 N CYS A 12 0.176 -8.902 -3.736 1.00 0.00 N ATOM 185 CA CYS A 12 -1.047 -8.971 -2.944 1.00 0.00 C ATOM 186 C CYS A 12 -1.984 -10.042 -3.495 1.00 0.00 C ATOM 187 O CYS A 12 -1.537 -11.041 -4.058 1.00 0.00 O ATOM 188 CB CYS A 12 -1.759 -7.616 -2.954 1.00 0.00 C ATOM 189 SG CYS A 12 -0.533 -6.284 -2.985 1.00 0.00 S ATOM 0 H CYS A 12 0.302 -8.030 -4.251 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.776 -9.230 -1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.411 -7.543 -3.824 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.392 -7.520 -2.072 1.00 0.00 H new ATOM 194 N HIS A 13 -3.286 -9.826 -3.326 1.00 0.00 N ATOM 195 CA HIS A 13 -4.280 -10.779 -3.810 1.00 0.00 C ATOM 196 C HIS A 13 -4.482 -10.624 -5.314 1.00 0.00 C ATOM 197 O HIS A 13 -3.795 -9.836 -5.963 1.00 0.00 O ATOM 198 CB HIS A 13 -5.610 -10.551 -3.088 1.00 0.00 C ATOM 199 CG HIS A 13 -6.349 -11.855 -2.964 1.00 0.00 C ATOM 200 ND1 HIS A 13 -7.267 -12.471 -3.779 1.00 0.00 N flip ATOM 201 CD2 HIS A 13 -6.183 -12.700 -1.877 1.00 0.00 C flip ATOM 202 CE1 HIS A 13 -7.665 -13.677 -3.211 1.00 0.00 C flip ATOM 203 NE2 HIS A 13 -6.982 -13.766 -2.066 1.00 0.00 N flip ATOM 0 H HIS A 13 -3.675 -9.006 -2.861 1.00 0.00 H new ATOM 0 HA HIS A 13 -3.922 -11.788 -3.606 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -5.431 -10.128 -2.100 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.215 -9.830 -3.638 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.531 -12.533 -1.032 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.373 -14.388 -3.610 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -7.057 -14.547 -1.414 1.00 0.00 H new ATOM 211 N ARG A 14 -5.426 -11.382 -5.862 1.00 0.00 N ATOM 212 CA ARG A 14 -5.709 -11.319 -7.292 1.00 0.00 C ATOM 213 C ARG A 14 -6.811 -10.302 -7.577 1.00 0.00 C ATOM 214 O ARG A 14 -7.316 -10.218 -8.695 1.00 0.00 O ATOM 215 CB ARG A 14 -6.141 -12.695 -7.804 1.00 0.00 C ATOM 216 CG ARG A 14 -4.903 -13.556 -8.063 1.00 0.00 C ATOM 217 CD ARG A 14 -5.332 -14.923 -8.599 1.00 0.00 C ATOM 218 NE ARG A 14 -6.509 -14.787 -9.451 1.00 0.00 N ATOM 219 CZ ARG A 14 -7.386 -15.778 -9.572 1.00 0.00 C ATOM 220 NH1 ARG A 14 -7.202 -16.895 -8.920 1.00 0.00 N ATOM 221 NH2 ARG A 14 -8.431 -15.639 -10.342 1.00 0.00 N ATOM 0 H ARG A 14 -6.004 -12.042 -5.343 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.800 -11.009 -7.807 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.788 -13.180 -7.073 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.721 -12.588 -8.721 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.248 -13.062 -8.780 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.333 -13.678 -7.142 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.515 -15.372 -9.164 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.551 -15.594 -7.769 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.661 -13.917 -9.962 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.386 -17.006 -8.319 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.875 -17.656 -9.012 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.576 -14.768 -10.853 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.102 -16.401 -10.433 1.00 0.00 H new ATOM 235 N ASP A 15 -7.178 -9.533 -6.556 1.00 0.00 N ATOM 236 CA ASP A 15 -8.221 -8.526 -6.708 1.00 0.00 C ATOM 237 C ASP A 15 -7.650 -7.126 -6.503 1.00 0.00 C ATOM 238 O ASP A 15 -7.996 -6.192 -7.227 1.00 0.00 O ATOM 239 CB ASP A 15 -9.340 -8.778 -5.697 1.00 0.00 C ATOM 240 CG ASP A 15 -10.435 -7.729 -5.858 1.00 0.00 C ATOM 241 OD1 ASP A 15 -11.070 -7.720 -6.900 1.00 0.00 O ATOM 242 OD2 ASP A 15 -10.622 -6.950 -4.937 1.00 0.00 O ATOM 0 H ASP A 15 -6.772 -9.587 -5.622 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.623 -8.596 -7.719 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.756 -9.775 -5.843 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.940 -8.745 -4.684 1.00 0.00 H new ATOM 247 N MET A 16 -6.776 -6.988 -5.512 1.00 0.00 N ATOM 248 CA MET A 16 -6.163 -5.700 -5.218 1.00 0.00 C ATOM 249 C MET A 16 -5.376 -5.193 -6.422 1.00 0.00 C ATOM 250 O MET A 16 -4.639 -5.949 -7.057 1.00 0.00 O ATOM 251 CB MET A 16 -5.232 -5.837 -4.013 1.00 0.00 C ATOM 252 CG MET A 16 -6.061 -5.877 -2.728 1.00 0.00 C ATOM 253 SD MET A 16 -6.959 -7.446 -2.635 1.00 0.00 S ATOM 254 CE MET A 16 -7.560 -7.262 -0.938 1.00 0.00 C ATOM 0 H MET A 16 -6.478 -7.749 -4.902 1.00 0.00 H new ATOM 0 HA MET A 16 -6.951 -4.982 -4.991 1.00 0.00 H new ATOM 0 HB2 MET A 16 -4.636 -6.745 -4.102 1.00 0.00 H new ATOM 0 HB3 MET A 16 -4.534 -5.000 -3.982 1.00 0.00 H new ATOM 0 HG2 MET A 16 -5.411 -5.766 -1.860 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.763 -5.043 -2.709 1.00 0.00 H new ATOM 0 HE1 MET A 16 -8.152 -8.136 -0.665 1.00 0.00 H new ATOM 0 HE2 MET A 16 -6.712 -7.171 -0.259 1.00 0.00 H new ATOM 0 HE3 MET A 16 -8.179 -6.368 -0.866 1.00 0.00 H new ATOM 264 N LYS A 17 -5.536 -3.911 -6.733 1.00 0.00 N ATOM 265 CA LYS A 17 -4.837 -3.317 -7.868 1.00 0.00 C ATOM 266 C LYS A 17 -4.193 -1.988 -7.474 1.00 0.00 C ATOM 267 O LYS A 17 -3.502 -1.363 -8.279 1.00 0.00 O ATOM 268 CB LYS A 17 -5.818 -3.088 -9.020 1.00 0.00 C ATOM 269 CG LYS A 17 -5.917 -4.357 -9.867 1.00 0.00 C ATOM 270 CD LYS A 17 -6.761 -4.074 -11.112 1.00 0.00 C ATOM 271 CE LYS A 17 -7.693 -5.258 -11.379 1.00 0.00 C ATOM 272 NZ LYS A 17 -8.063 -5.282 -12.822 1.00 0.00 N ATOM 0 H LYS A 17 -6.138 -3.267 -6.220 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.053 -4.004 -8.185 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.800 -2.822 -8.628 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.484 -2.253 -9.635 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.921 -4.692 -10.158 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.366 -5.162 -9.285 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.344 -3.164 -10.970 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.113 -3.906 -11.973 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.202 -6.191 -11.103 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.589 -5.175 -10.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.696 -6.086 -13.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.548 -4.396 -13.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.203 -5.380 -13.399 1.00 0.00 H new ATOM 286 N PHE A 18 -4.425 -1.564 -6.236 1.00 0.00 N ATOM 287 CA PHE A 18 -3.863 -0.307 -5.750 1.00 0.00 C ATOM 288 C PHE A 18 -3.085 -0.531 -4.461 1.00 0.00 C ATOM 289 O PHE A 18 -3.553 -1.216 -3.551 1.00 0.00 O ATOM 290 CB PHE A 18 -4.984 0.703 -5.504 1.00 0.00 C ATOM 291 CG PHE A 18 -5.892 0.746 -6.710 1.00 0.00 C ATOM 292 CD1 PHE A 18 -6.944 -0.169 -6.826 1.00 0.00 C ATOM 293 CD2 PHE A 18 -5.681 1.701 -7.713 1.00 0.00 C ATOM 294 CE1 PHE A 18 -7.786 -0.132 -7.945 1.00 0.00 C ATOM 295 CE2 PHE A 18 -6.522 1.739 -8.831 1.00 0.00 C ATOM 296 CZ PHE A 18 -7.574 0.823 -8.947 1.00 0.00 C ATOM 0 H PHE A 18 -4.994 -2.067 -5.555 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.182 0.083 -6.507 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.552 0.424 -4.617 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.564 1.691 -5.316 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.107 -0.905 -6.052 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.869 2.408 -7.623 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -8.597 -0.839 -8.035 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.359 2.475 -9.604 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.223 0.853 -9.810 1.00 0.00 H new ATOM 306 N CYS A 19 -1.896 0.057 -4.387 1.00 0.00 N ATOM 307 CA CYS A 19 -1.063 -0.077 -3.200 1.00 0.00 C ATOM 308 C CYS A 19 -1.165 1.183 -2.355 1.00 0.00 C ATOM 309 O CYS A 19 -1.205 2.290 -2.885 1.00 0.00 O ATOM 310 CB CYS A 19 0.394 -0.308 -3.596 1.00 0.00 C ATOM 311 SG CYS A 19 0.524 -1.834 -4.559 1.00 0.00 S ATOM 0 H CYS A 19 -1.491 0.627 -5.130 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.413 -0.933 -2.623 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.761 0.536 -4.181 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.018 -0.374 -2.705 1.00 0.00 H new ATOM 316 N TYR A 20 -1.215 1.016 -1.043 1.00 0.00 N ATOM 317 CA TYR A 20 -1.323 2.168 -0.162 1.00 0.00 C ATOM 318 C TYR A 20 -0.261 2.139 0.929 1.00 0.00 C ATOM 319 O TYR A 20 0.128 1.076 1.414 1.00 0.00 O ATOM 320 CB TYR A 20 -2.708 2.208 0.482 1.00 0.00 C ATOM 321 CG TYR A 20 -2.818 1.105 1.507 1.00 0.00 C ATOM 322 CD1 TYR A 20 -3.138 -0.196 1.105 1.00 0.00 C ATOM 323 CD2 TYR A 20 -2.599 1.386 2.861 1.00 0.00 C ATOM 324 CE1 TYR A 20 -3.240 -1.218 2.058 1.00 0.00 C ATOM 325 CE2 TYR A 20 -2.701 0.366 3.813 1.00 0.00 C ATOM 326 CZ TYR A 20 -3.021 -0.937 3.412 1.00 0.00 C ATOM 327 OH TYR A 20 -3.120 -1.943 4.350 1.00 0.00 O ATOM 0 H TYR A 20 -1.183 0.112 -0.571 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.170 3.061 -0.768 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.873 3.176 0.955 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.479 2.089 -0.280 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.306 -0.413 0.060 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.351 2.391 3.171 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.488 -2.223 1.748 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.533 0.584 4.857 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.457 -1.798 5.057 1.00 0.00 H new ATOM 337 N HIS A 21 0.187 3.325 1.315 1.00 0.00 N ATOM 338 CA HIS A 21 1.194 3.459 2.361 1.00 0.00 C ATOM 339 C HIS A 21 0.591 4.160 3.571 1.00 0.00 C ATOM 340 O HIS A 21 0.617 5.387 3.664 1.00 0.00 O ATOM 341 CB HIS A 21 2.386 4.264 1.842 1.00 0.00 C ATOM 342 CG HIS A 21 3.577 4.030 2.730 1.00 0.00 C ATOM 343 ND1 HIS A 21 3.495 3.286 3.896 1.00 0.00 N ATOM 344 CD2 HIS A 21 4.885 4.437 2.637 1.00 0.00 C ATOM 345 CE1 HIS A 21 4.720 3.268 4.454 1.00 0.00 C ATOM 346 NE2 HIS A 21 5.605 3.955 3.726 1.00 0.00 N ATOM 0 H HIS A 21 -0.131 4.210 0.920 1.00 0.00 H new ATOM 0 HA HIS A 21 1.535 2.465 2.652 1.00 0.00 H new ATOM 0 HB2 HIS A 21 2.619 3.969 0.819 1.00 0.00 H new ATOM 0 HB3 HIS A 21 2.139 5.325 1.820 1.00 0.00 H new ATOM 0 HD2 HIS A 21 5.293 5.040 1.839 1.00 0.00 H new ATOM 0 HE1 HIS A 21 4.958 2.760 5.377 1.00 0.00 H new ATOM 0 HE2 HIS A 21 6.595 4.096 3.926 1.00 0.00 H new ATOM 354 N ASN A 22 0.035 3.377 4.489 1.00 0.00 N ATOM 355 CA ASN A 22 -0.587 3.944 5.680 1.00 0.00 C ATOM 356 C ASN A 22 0.452 4.229 6.757 1.00 0.00 C ATOM 357 O ASN A 22 1.205 3.343 7.160 1.00 0.00 O ATOM 358 CB ASN A 22 -1.641 2.980 6.226 1.00 0.00 C ATOM 359 CG ASN A 22 -2.274 3.560 7.485 1.00 0.00 C ATOM 360 OD1 ASN A 22 -1.628 3.629 8.531 1.00 0.00 O ATOM 361 ND2 ASN A 22 -3.508 3.985 7.450 1.00 0.00 N ATOM 0 H ASN A 22 0.002 2.359 4.433 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.061 4.885 5.400 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.408 2.802 5.472 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.183 2.016 6.450 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.937 4.374 8.289 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.043 3.928 6.583 1.00 0.00 H new ATOM 368 N THR A 23 0.479 5.473 7.223 1.00 0.00 N ATOM 369 CA THR A 23 1.422 5.871 8.260 1.00 0.00 C ATOM 370 C THR A 23 0.720 5.948 9.610 1.00 0.00 C ATOM 371 O THR A 23 1.366 5.945 10.657 1.00 0.00 O ATOM 372 CB THR A 23 2.029 7.235 7.921 1.00 0.00 C ATOM 373 OG1 THR A 23 1.104 7.982 7.144 1.00 0.00 O ATOM 374 CG2 THR A 23 3.323 7.039 7.130 1.00 0.00 C ATOM 0 H THR A 23 -0.138 6.219 6.901 1.00 0.00 H new ATOM 0 HA THR A 23 2.216 5.126 8.312 1.00 0.00 H new ATOM 0 HB THR A 23 2.249 7.774 8.842 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.300 8.161 7.675 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.753 8.011 6.890 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.032 6.466 7.728 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.107 6.500 6.208 1.00 0.00 H new ATOM 382 N GLY A 24 -0.608 6.017 9.579 1.00 0.00 N ATOM 383 CA GLY A 24 -1.386 6.095 10.810 1.00 0.00 C ATOM 384 C GLY A 24 -0.827 7.170 11.734 1.00 0.00 C ATOM 385 O GLY A 24 -1.257 8.323 11.693 1.00 0.00 O ATOM 0 H GLY A 24 -1.163 6.020 8.723 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.427 6.316 10.575 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.372 5.130 11.317 1.00 0.00 H new ATOM 557 N LEU A 34 1.505 0.098 8.362 1.00 0.00 N ATOM 558 CA LEU A 34 0.273 -0.501 7.863 1.00 0.00 C ATOM 559 C LEU A 34 0.246 -0.503 6.338 1.00 0.00 C ATOM 560 O LEU A 34 -0.823 -0.519 5.728 1.00 0.00 O ATOM 561 CB LEU A 34 -0.936 0.270 8.395 1.00 0.00 C ATOM 562 CG LEU A 34 -1.391 -0.347 9.718 1.00 0.00 C ATOM 563 CD1 LEU A 34 -1.923 0.751 10.640 1.00 0.00 C ATOM 564 CD2 LEU A 34 -2.501 -1.366 9.449 1.00 0.00 C ATOM 0 HA LEU A 34 0.231 -1.533 8.213 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.677 1.319 8.540 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.748 0.240 7.669 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.546 -0.844 10.195 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.247 0.309 11.582 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.134 1.478 10.832 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.768 1.249 10.163 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.826 -1.807 10.391 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.344 -0.868 8.971 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.124 -2.150 8.793 1.00 0.00 H new ATOM 576 N GLN A 35 1.426 -0.493 5.726 1.00 0.00 N ATOM 577 CA GLN A 35 1.515 -0.500 4.270 1.00 0.00 C ATOM 578 C GLN A 35 0.988 -1.819 3.714 1.00 0.00 C ATOM 579 O GLN A 35 1.345 -2.894 4.195 1.00 0.00 O ATOM 580 CB GLN A 35 2.967 -0.301 3.834 1.00 0.00 C ATOM 581 CG GLN A 35 3.838 -1.399 4.447 1.00 0.00 C ATOM 582 CD GLN A 35 5.307 -1.136 4.132 1.00 0.00 C ATOM 583 OE1 GLN A 35 5.620 -0.385 3.209 1.00 0.00 O ATOM 584 NE2 GLN A 35 6.232 -1.716 4.849 1.00 0.00 N ATOM 0 H GLN A 35 2.324 -0.480 6.209 1.00 0.00 H new ATOM 0 HA GLN A 35 0.907 0.317 3.880 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.039 -0.330 2.747 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.322 0.679 4.151 1.00 0.00 H new ATOM 0 HG2 GLN A 35 3.689 -1.433 5.526 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.542 -2.372 4.054 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.969 -2.338 5.614 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.217 -1.547 4.644 1.00 0.00 H new ATOM 593 N GLY A 36 0.134 -1.730 2.699 1.00 0.00 N ATOM 594 CA GLY A 36 -0.438 -2.925 2.088 1.00 0.00 C ATOM 595 C GLY A 36 -1.125 -2.588 0.771 1.00 0.00 C ATOM 596 O GLY A 36 -0.777 -1.608 0.112 1.00 0.00 O ATOM 0 H GLY A 36 -0.175 -0.851 2.285 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.347 -3.661 1.915 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.156 -3.379 2.771 1.00 0.00 H new ATOM 600 N CYS A 37 -2.099 -3.407 0.389 1.00 0.00 N ATOM 601 CA CYS A 37 -2.824 -3.184 -0.857 1.00 0.00 C ATOM 602 C CYS A 37 -4.325 -3.096 -0.606 1.00 0.00 C ATOM 603 O CYS A 37 -4.811 -3.450 0.469 1.00 0.00 O ATOM 604 CB CYS A 37 -2.536 -4.318 -1.843 1.00 0.00 C ATOM 605 SG CYS A 37 -0.993 -5.145 -1.380 1.00 0.00 S ATOM 0 H CYS A 37 -2.403 -4.224 0.918 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.485 -2.238 -1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.359 -5.033 -1.841 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.459 -3.923 -2.856 1.00 0.00 H new ATOM 610 N SER A 38 -5.055 -2.623 -1.610 1.00 0.00 N ATOM 611 CA SER A 38 -6.502 -2.489 -1.500 1.00 0.00 C ATOM 612 C SER A 38 -7.140 -2.442 -2.885 1.00 0.00 C ATOM 613 O SER A 38 -6.443 -2.342 -3.895 1.00 0.00 O ATOM 614 CB SER A 38 -6.853 -1.214 -0.731 1.00 0.00 C ATOM 615 OG SER A 38 -8.262 -1.027 -0.751 1.00 0.00 O ATOM 0 H SER A 38 -4.669 -2.327 -2.507 1.00 0.00 H new ATOM 0 HA SER A 38 -6.889 -3.354 -0.962 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.499 -1.286 0.297 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.354 -0.355 -1.180 1.00 0.00 H new ATOM 0 HG SER A 38 -8.491 -0.212 -0.258 1.00 0.00 H new ATOM 621 N SER A 39 -8.466 -2.514 -2.926 1.00 0.00 N ATOM 622 CA SER A 39 -9.183 -2.476 -4.196 1.00 0.00 C ATOM 623 C SER A 39 -9.743 -1.080 -4.449 1.00 0.00 C ATOM 624 O SER A 39 -10.087 -0.732 -5.578 1.00 0.00 O ATOM 625 CB SER A 39 -10.325 -3.493 -4.181 1.00 0.00 C ATOM 626 OG SER A 39 -11.508 -2.876 -4.671 1.00 0.00 O ATOM 0 H SER A 39 -9.062 -2.598 -2.103 1.00 0.00 H new ATOM 0 HA SER A 39 -8.486 -2.727 -4.996 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.068 -4.355 -4.797 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.486 -3.862 -3.168 1.00 0.00 H new ATOM 0 HG SER A 39 -12.242 -3.525 -4.665 1.00 0.00 H new ATOM 632 N SER A 40 -9.828 -0.285 -3.387 1.00 0.00 N ATOM 633 CA SER A 40 -10.345 1.074 -3.499 1.00 0.00 C ATOM 634 C SER A 40 -9.620 2.001 -2.529 1.00 0.00 C ATOM 635 O SER A 40 -10.243 2.815 -1.847 1.00 0.00 O ATOM 636 CB SER A 40 -11.845 1.090 -3.201 1.00 0.00 C ATOM 637 OG SER A 40 -12.536 0.408 -4.239 1.00 0.00 O ATOM 0 H SER A 40 -9.547 -0.556 -2.445 1.00 0.00 H new ATOM 0 HA SER A 40 -10.176 1.426 -4.517 1.00 0.00 H new ATOM 0 HB2 SER A 40 -12.042 0.612 -2.242 1.00 0.00 H new ATOM 0 HB3 SER A 40 -12.202 2.117 -3.124 1.00 0.00 H new ATOM 0 HG SER A 40 -13.498 0.414 -4.051 1.00 0.00 H new ATOM 643 N CYS A 41 -8.297 1.871 -2.472 1.00 0.00 N ATOM 644 CA CYS A 41 -7.492 2.699 -1.581 1.00 0.00 C ATOM 645 C CYS A 41 -8.100 4.092 -1.444 1.00 0.00 C ATOM 646 O CYS A 41 -8.580 4.669 -2.420 1.00 0.00 O ATOM 647 CB CYS A 41 -6.066 2.808 -2.125 1.00 0.00 C ATOM 648 SG CYS A 41 -5.083 3.872 -1.040 1.00 0.00 S ATOM 0 H CYS A 41 -7.763 1.204 -3.029 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.471 2.231 -0.597 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.613 1.818 -2.188 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.082 3.217 -3.135 1.00 0.00 H new ATOM 653 N SER A 42 -8.074 4.625 -0.227 1.00 0.00 N ATOM 654 CA SER A 42 -8.626 5.952 0.029 1.00 0.00 C ATOM 655 C SER A 42 -7.506 6.962 0.256 1.00 0.00 C ATOM 656 O SER A 42 -7.232 7.356 1.390 1.00 0.00 O ATOM 657 CB SER A 42 -9.535 5.909 1.257 1.00 0.00 C ATOM 658 OG SER A 42 -10.892 5.987 0.839 1.00 0.00 O ATOM 0 H SER A 42 -7.680 4.163 0.593 1.00 0.00 H new ATOM 0 HA SER A 42 -9.206 6.260 -0.841 1.00 0.00 H new ATOM 0 HB2 SER A 42 -9.367 4.989 1.816 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.300 6.736 1.927 1.00 0.00 H new ATOM 0 HG SER A 42 -11.478 5.958 1.624 1.00 0.00 H new ATOM 664 N GLU A 43 -6.860 7.374 -0.829 1.00 0.00 N ATOM 665 CA GLU A 43 -5.768 8.337 -0.739 1.00 0.00 C ATOM 666 C GLU A 43 -6.057 9.382 0.332 1.00 0.00 C ATOM 667 O GLU A 43 -7.106 10.026 0.320 1.00 0.00 O ATOM 668 CB GLU A 43 -5.568 9.028 -2.089 1.00 0.00 C ATOM 669 CG GLU A 43 -4.094 9.401 -2.257 1.00 0.00 C ATOM 670 CD GLU A 43 -3.974 10.753 -2.953 1.00 0.00 C ATOM 671 OE1 GLU A 43 -4.528 11.712 -2.441 1.00 0.00 O ATOM 672 OE2 GLU A 43 -3.330 10.809 -3.987 1.00 0.00 O ATOM 0 H GLU A 43 -7.071 7.059 -1.776 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.859 7.800 -0.467 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.882 8.368 -2.898 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.189 9.922 -2.148 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.607 9.440 -1.283 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.581 8.636 -2.840 1.00 0.00 H new ATOM 679 N THR A 44 -5.117 9.545 1.257 1.00 0.00 N ATOM 680 CA THR A 44 -5.276 10.515 2.334 1.00 0.00 C ATOM 681 C THR A 44 -3.919 10.880 2.927 1.00 0.00 C ATOM 682 O THR A 44 -2.897 10.296 2.567 1.00 0.00 O ATOM 683 CB THR A 44 -6.177 9.935 3.429 1.00 0.00 C ATOM 684 OG1 THR A 44 -6.478 8.581 3.123 1.00 0.00 O ATOM 685 CG2 THR A 44 -7.476 10.740 3.509 1.00 0.00 C ATOM 0 H THR A 44 -4.242 9.021 1.283 1.00 0.00 H new ATOM 0 HA THR A 44 -5.735 11.415 1.926 1.00 0.00 H new ATOM 0 HB THR A 44 -5.661 9.988 4.388 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.195 8.548 2.456 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.114 10.324 4.289 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.246 11.779 3.744 1.00 0.00 H new ATOM 0 HG23 THR A 44 -7.994 10.690 2.551 1.00 0.00 H new ATOM 693 N GLU A 45 -3.915 11.849 3.836 1.00 0.00 N ATOM 694 CA GLU A 45 -2.676 12.281 4.470 1.00 0.00 C ATOM 695 C GLU A 45 -2.050 11.136 5.260 1.00 0.00 C ATOM 696 O GLU A 45 -0.829 10.977 5.280 1.00 0.00 O ATOM 697 CB GLU A 45 -2.949 13.461 5.406 1.00 0.00 C ATOM 698 CG GLU A 45 -1.621 14.074 5.856 1.00 0.00 C ATOM 699 CD GLU A 45 -1.385 15.397 5.135 1.00 0.00 C ATOM 700 OE1 GLU A 45 -2.300 16.203 5.102 1.00 0.00 O ATOM 701 OE2 GLU A 45 -0.293 15.585 4.625 1.00 0.00 O ATOM 0 H GLU A 45 -4.749 12.346 4.148 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.981 12.591 3.690 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.554 14.211 4.896 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.520 13.127 6.273 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.632 14.235 6.934 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.803 13.385 5.645 1.00 0.00 H new ATOM 708 N ASN A 46 -2.894 10.340 5.910 1.00 0.00 N ATOM 709 CA ASN A 46 -2.413 9.212 6.698 1.00 0.00 C ATOM 710 C ASN A 46 -2.320 7.957 5.835 1.00 0.00 C ATOM 711 O ASN A 46 -1.417 7.138 6.006 1.00 0.00 O ATOM 712 CB ASN A 46 -3.355 8.959 7.876 1.00 0.00 C ATOM 713 CG ASN A 46 -2.550 8.695 9.144 1.00 0.00 C ATOM 714 OD1 ASN A 46 -1.298 8.336 9.047 1.00 0.00 O flip ATOM 715 ND2 ASN A 46 -3.073 8.820 10.250 1.00 0.00 N flip ATOM 0 H ASN A 46 -3.908 10.455 5.907 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.419 9.452 7.075 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -4.006 9.821 8.022 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -3.998 8.106 7.660 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -4.051 9.101 10.323 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -2.529 8.643 11.094 1.00 0.00 H new ATOM 722 N ASN A 47 -3.259 7.815 4.904 1.00 0.00 N ATOM 723 CA ASN A 47 -3.274 6.658 4.016 1.00 0.00 C ATOM 724 C ASN A 47 -3.306 7.105 2.559 1.00 0.00 C ATOM 725 O ASN A 47 -4.327 7.585 2.068 1.00 0.00 O ATOM 726 CB ASN A 47 -4.493 5.784 4.317 1.00 0.00 C ATOM 727 CG ASN A 47 -4.781 4.863 3.136 1.00 0.00 C ATOM 728 OD1 ASN A 47 -4.371 3.702 3.139 1.00 0.00 O ATOM 729 ND2 ASN A 47 -5.468 5.312 2.121 1.00 0.00 N ATOM 0 H ASN A 47 -4.014 8.482 4.746 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.366 6.079 4.185 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -4.313 5.192 5.215 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.360 6.413 4.518 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.666 4.701 1.329 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -5.807 6.274 2.120 1.00 0.00 H new ATOM 736 N LYS A 48 -2.177 6.947 1.875 1.00 0.00 N ATOM 737 CA LYS A 48 -2.083 7.343 0.472 1.00 0.00 C ATOM 738 C LYS A 48 -2.523 6.208 -0.445 1.00 0.00 C ATOM 739 O LYS A 48 -3.083 5.210 0.009 1.00 0.00 O ATOM 740 CB LYS A 48 -0.643 7.743 0.141 1.00 0.00 C ATOM 741 CG LYS A 48 -0.205 8.881 1.065 1.00 0.00 C ATOM 742 CD LYS A 48 1.214 8.612 1.568 1.00 0.00 C ATOM 743 CE LYS A 48 2.196 8.704 0.398 1.00 0.00 C ATOM 744 NZ LYS A 48 2.204 10.095 -0.133 1.00 0.00 N ATOM 0 H LYS A 48 -1.321 6.551 2.264 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.745 8.194 0.311 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.020 6.887 0.261 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.572 8.058 -0.900 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.239 9.831 0.531 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.891 8.964 1.908 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.481 9.335 2.339 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.268 7.624 2.025 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.197 8.422 0.726 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.909 8.005 -0.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.100 10.271 -0.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.410 10.219 -0.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.108 10.768 0.654 1.00 0.00 H new ATOM 758 N CYS A 49 -2.269 6.371 -1.741 1.00 0.00 N ATOM 759 CA CYS A 49 -2.644 5.357 -2.721 1.00 0.00 C ATOM 760 C CYS A 49 -1.647 5.334 -3.874 1.00 0.00 C ATOM 761 O CYS A 49 -1.223 6.379 -4.367 1.00 0.00 O ATOM 762 CB CYS A 49 -4.045 5.646 -3.262 1.00 0.00 C ATOM 763 SG CYS A 49 -5.220 5.700 -1.886 1.00 0.00 S ATOM 0 H CYS A 49 -1.808 7.191 -2.135 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.638 4.384 -2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.051 6.595 -3.798 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.338 4.875 -3.975 1.00 0.00 H new ATOM 768 N CYS A 50 -1.278 4.131 -4.295 1.00 0.00 N ATOM 769 CA CYS A 50 -0.329 3.965 -5.389 1.00 0.00 C ATOM 770 C CYS A 50 -0.977 3.221 -6.550 1.00 0.00 C ATOM 771 O CYS A 50 -2.194 3.044 -6.585 1.00 0.00 O ATOM 772 CB CYS A 50 0.894 3.187 -4.902 1.00 0.00 C ATOM 773 SG CYS A 50 2.289 4.319 -4.687 1.00 0.00 S ATOM 0 H CYS A 50 -1.621 3.257 -3.896 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.020 4.952 -5.732 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.669 2.689 -3.959 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.152 2.409 -5.620 1.00 0.00 H new ATOM 778 N SER A 51 -0.155 2.783 -7.497 1.00 0.00 N ATOM 779 CA SER A 51 -0.661 2.054 -8.651 1.00 0.00 C ATOM 780 C SER A 51 0.150 0.783 -8.878 1.00 0.00 C ATOM 781 O SER A 51 0.322 0.340 -10.012 1.00 0.00 O ATOM 782 CB SER A 51 -0.596 2.937 -9.897 1.00 0.00 C ATOM 783 OG SER A 51 -1.659 3.880 -9.859 1.00 0.00 O ATOM 0 H SER A 51 0.856 2.919 -7.488 1.00 0.00 H new ATOM 0 HA SER A 51 -1.698 1.779 -8.458 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.363 3.454 -9.941 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.670 2.324 -10.796 1.00 0.00 H new ATOM 0 HG SER A 51 -1.620 4.449 -10.656 1.00 0.00 H new ATOM 789 N THR A 52 0.636 0.200 -7.787 1.00 0.00 N ATOM 790 CA THR A 52 1.420 -1.026 -7.860 1.00 0.00 C ATOM 791 C THR A 52 2.852 -0.739 -8.307 1.00 0.00 C ATOM 792 O THR A 52 3.153 0.343 -8.814 1.00 0.00 O ATOM 793 CB THR A 52 0.736 -2.002 -8.821 1.00 0.00 C ATOM 794 OG1 THR A 52 0.615 -3.271 -8.192 1.00 0.00 O ATOM 795 CG2 THR A 52 1.543 -2.151 -10.117 1.00 0.00 C ATOM 0 H THR A 52 0.500 0.558 -6.841 1.00 0.00 H new ATOM 0 HA THR A 52 1.474 -1.473 -6.867 1.00 0.00 H new ATOM 0 HB THR A 52 -0.250 -1.611 -9.071 1.00 0.00 H new ATOM 0 HG1 THR A 52 0.176 -3.899 -8.803 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.036 -2.849 -10.783 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.629 -1.181 -10.606 1.00 0.00 H new ATOM 0 HG23 THR A 52 2.539 -2.529 -9.884 1.00 0.00 H new ATOM 803 N ASP A 53 3.728 -1.719 -8.112 1.00 0.00 N ATOM 804 CA ASP A 53 5.127 -1.573 -8.493 1.00 0.00 C ATOM 805 C ASP A 53 5.897 -0.801 -7.423 1.00 0.00 C ATOM 806 O ASP A 53 6.398 0.295 -7.672 1.00 0.00 O ATOM 807 CB ASP A 53 5.230 -0.842 -9.833 1.00 0.00 C ATOM 808 CG ASP A 53 6.336 -1.459 -10.681 1.00 0.00 C ATOM 809 OD1 ASP A 53 6.270 -2.653 -10.927 1.00 0.00 O ATOM 810 OD2 ASP A 53 7.233 -0.731 -11.071 1.00 0.00 O ATOM 0 H ASP A 53 3.495 -2.620 -7.694 1.00 0.00 H new ATOM 0 HA ASP A 53 5.564 -2.567 -8.590 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.279 -0.901 -10.362 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.436 0.215 -9.665 1.00 0.00 H new ATOM 815 N ARG A 54 5.982 -1.382 -6.230 1.00 0.00 N ATOM 816 CA ARG A 54 6.691 -0.740 -5.128 1.00 0.00 C ATOM 817 C ARG A 54 6.465 0.768 -5.159 1.00 0.00 C ATOM 818 O ARG A 54 7.245 1.536 -4.598 1.00 0.00 O ATOM 819 CB ARG A 54 8.188 -1.034 -5.226 1.00 0.00 C ATOM 820 CG ARG A 54 8.736 -0.468 -6.537 1.00 0.00 C ATOM 821 CD ARG A 54 10.264 -0.460 -6.494 1.00 0.00 C ATOM 822 NE ARG A 54 10.806 -1.089 -7.692 1.00 0.00 N ATOM 823 CZ ARG A 54 11.001 -0.389 -8.805 1.00 0.00 C ATOM 824 NH1 ARG A 54 10.709 0.882 -8.836 1.00 0.00 N ATOM 825 NH2 ARG A 54 11.484 -0.974 -9.867 1.00 0.00 N ATOM 0 H ARG A 54 5.573 -2.288 -6.003 1.00 0.00 H new ATOM 0 HA ARG A 54 6.305 -1.138 -4.190 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.712 -0.591 -4.379 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.362 -2.109 -5.181 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.389 -1.069 -7.377 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.361 0.544 -6.693 1.00 0.00 H new ATOM 0 HD2 ARG A 54 10.627 0.565 -6.417 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.613 -0.989 -5.607 1.00 0.00 H new ATOM 0 HE ARG A 54 11.039 -2.082 -7.676 1.00 0.00 H new ATOM 0 HH11 ARG A 54 10.331 1.339 -8.006 1.00 0.00 H new ATOM 0 HH12 ARG A 54 10.859 1.419 -9.690 1.00 0.00 H new ATOM 0 HH21 ARG A 54 11.712 -1.968 -9.843 1.00 0.00 H new ATOM 0 HH22 ARG A 54 11.634 -0.437 -10.721 1.00 0.00 H new ATOM 839 N CYS A 55 5.391 1.183 -5.822 1.00 0.00 N ATOM 840 CA CYS A 55 5.068 2.600 -5.926 1.00 0.00 C ATOM 841 C CYS A 55 4.816 3.199 -4.546 1.00 0.00 C ATOM 842 O CYS A 55 4.869 4.415 -4.368 1.00 0.00 O ATOM 843 CB CYS A 55 3.827 2.789 -6.802 1.00 0.00 C ATOM 844 SG CYS A 55 3.128 4.435 -6.520 1.00 0.00 S ATOM 0 H CYS A 55 4.733 0.562 -6.293 1.00 0.00 H new ATOM 0 HA CYS A 55 5.916 3.113 -6.380 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.090 2.670 -7.853 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.086 2.024 -6.570 1.00 0.00 H new