USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 413 hydrogens (9 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.325 F(o=-1.1,f=0.32) USER MOD Single : A 16 THR OG1 : rot 80:sc= -0.688 USER MOD Single : A 17 LYS NZ :NH3+ -145:sc= 1.23 (180deg=0.971) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : B 1 ASP N :NH3+ -177:sc= 1.18 (180deg=1.11) USER MOD Single : B 2 SER OG : rot 180:sc= 0 USER MOD Single : B 4 MET CE :methyl -172:sc= -1.84! (180deg=-2.08!) USER MOD Single : B 9 LYS NZ :NH3+ 173:sc=-0.00374 (180deg=-0.0788) USER MOD Single : B 19 GLN : amide:sc= -1.56 K(o=-1.6,f=-3.3) USER MOD Single : B 25 MET CE :methyl -110:sc= 0 (180deg=-0.392) USER MOD Single : B 26 SER OG : rot 16:sc= 0.424 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 29 SER OG : rot 51:sc= 0.404 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP B 1 10.947 -2.520 1.630 1.00 0.00 N ATOM 2 CA ASP B 1 12.108 -1.818 1.083 1.00 0.00 C ATOM 3 C ASP B 1 11.913 -1.414 -0.357 1.00 0.00 C ATOM 4 O ASP B 1 12.015 -0.232 -0.700 1.00 0.00 O ATOM 5 CB ASP B 1 13.383 -2.646 1.214 1.00 0.00 C ATOM 6 CG ASP B 1 14.573 -1.968 0.560 1.00 0.00 C ATOM 7 OD1 ASP B 1 14.858 -0.797 0.872 1.00 0.00 O ATOM 8 OD2 ASP B 1 15.205 -2.576 -0.321 1.00 0.00 O ATOM 0 H1 ASP B 1 11.111 -2.731 2.635 1.00 0.00 H new ATOM 0 H2 ASP B 1 10.102 -1.921 1.535 1.00 0.00 H new ATOM 0 H3 ASP B 1 10.801 -3.408 1.109 1.00 0.00 H new ATOM 0 HA ASP B 1 12.213 -0.911 1.678 1.00 0.00 H new ATOM 0 HB2 ASP B 1 13.598 -2.816 2.269 1.00 0.00 H new ATOM 0 HB3 ASP B 1 13.228 -3.624 0.759 1.00 0.00 H new ATOM 15 N SER B 2 11.654 -2.381 -1.187 1.00 0.00 N ATOM 16 CA SER B 2 11.524 -2.156 -2.607 1.00 0.00 C ATOM 17 C SER B 2 10.184 -1.537 -2.929 1.00 0.00 C ATOM 18 O SER B 2 9.175 -1.820 -2.276 1.00 0.00 O ATOM 19 CB SER B 2 11.706 -3.457 -3.337 1.00 0.00 C ATOM 20 OG SER B 2 12.899 -4.090 -2.888 1.00 0.00 O ATOM 0 H SER B 2 11.526 -3.352 -0.903 1.00 0.00 H new ATOM 0 HA SER B 2 12.295 -1.458 -2.932 1.00 0.00 H new ATOM 0 HB2 SER B 2 10.849 -4.107 -3.162 1.00 0.00 H new ATOM 0 HB3 SER B 2 11.758 -3.279 -4.411 1.00 0.00 H new ATOM 0 HG SER B 2 13.017 -4.939 -3.363 1.00 0.00 H new ATOM 26 N TRP B 3 10.190 -0.658 -3.872 1.00 0.00 N ATOM 27 CA TRP B 3 8.999 0.057 -4.210 1.00 0.00 C ATOM 28 C TRP B 3 8.191 -0.564 -5.344 1.00 0.00 C ATOM 29 O TRP B 3 6.991 -0.841 -5.167 1.00 0.00 O ATOM 30 CB TRP B 3 9.267 1.551 -4.432 1.00 0.00 C ATOM 31 CG TRP B 3 9.856 2.241 -3.220 1.00 0.00 C ATOM 32 CD1 TRP B 3 10.964 3.032 -3.190 1.00 0.00 C ATOM 33 CD2 TRP B 3 9.388 2.161 -1.859 1.00 0.00 C ATOM 34 NE1 TRP B 3 11.201 3.476 -1.911 1.00 0.00 N ATOM 35 CE2 TRP B 3 10.252 2.948 -1.075 1.00 0.00 C ATOM 36 CE3 TRP B 3 8.322 1.507 -1.232 1.00 0.00 C ATOM 37 CZ2 TRP B 3 10.080 3.094 0.300 1.00 0.00 C ATOM 38 CZ3 TRP B 3 8.159 1.653 0.124 1.00 0.00 C ATOM 39 CH2 TRP B 3 9.026 2.435 0.877 1.00 0.00 C ATOM 0 H TRP B 3 11.010 -0.413 -4.428 1.00 0.00 H new ATOM 0 HA TRP B 3 8.357 -0.032 -3.334 1.00 0.00 H new ATOM 0 HB2 TRP B 3 9.948 1.669 -5.275 1.00 0.00 H new ATOM 0 HB3 TRP B 3 8.334 2.044 -4.704 1.00 0.00 H new ATOM 0 HD1 TRP B 3 11.571 3.276 -4.050 1.00 0.00 H new ATOM 0 HE1 TRP B 3 11.960 4.097 -1.630 1.00 0.00 H new ATOM 0 HE3 TRP B 3 7.639 0.897 -1.805 1.00 0.00 H new ATOM 0 HZ2 TRP B 3 10.751 3.703 0.888 1.00 0.00 H new ATOM 0 HZ3 TRP B 3 7.340 1.149 0.615 1.00 0.00 H new ATOM 0 HH2 TRP B 3 8.866 2.526 1.941 1.00 0.00 H new ATOM 50 N MET B 4 8.834 -0.808 -6.500 1.00 0.00 N ATOM 51 CA MET B 4 8.094 -1.248 -7.699 1.00 0.00 C ATOM 52 C MET B 4 7.438 -2.590 -7.488 1.00 0.00 C ATOM 53 O MET B 4 6.244 -2.767 -7.773 1.00 0.00 O ATOM 54 CB MET B 4 8.986 -1.373 -8.949 1.00 0.00 C ATOM 55 CG MET B 4 9.731 -0.133 -9.416 1.00 0.00 C ATOM 56 SD MET B 4 11.061 0.373 -8.322 1.00 0.00 S ATOM 57 CE MET B 4 11.874 1.577 -9.364 1.00 0.00 C ATOM 0 H MET B 4 9.841 -0.711 -6.630 1.00 0.00 H new ATOM 0 HA MET B 4 7.348 -0.470 -7.862 1.00 0.00 H new ATOM 0 HB2 MET B 4 9.722 -2.154 -8.758 1.00 0.00 H new ATOM 0 HB3 MET B 4 8.361 -1.718 -9.773 1.00 0.00 H new ATOM 0 HG2 MET B 4 10.142 -0.320 -10.408 1.00 0.00 H new ATOM 0 HG3 MET B 4 9.022 0.689 -9.514 1.00 0.00 H new ATOM 0 HE1 MET B 4 12.808 1.891 -8.897 1.00 0.00 H new ATOM 0 HE2 MET B 4 12.086 1.133 -10.336 1.00 0.00 H new ATOM 0 HE3 MET B 4 11.225 2.443 -9.495 1.00 0.00 H new ATOM 67 N GLU B 5 8.183 -3.523 -6.955 1.00 0.00 N ATOM 68 CA GLU B 5 7.657 -4.828 -6.763 1.00 0.00 C ATOM 69 C GLU B 5 7.893 -5.323 -5.358 1.00 0.00 C ATOM 70 O GLU B 5 8.915 -5.948 -5.046 1.00 0.00 O ATOM 71 CB GLU B 5 8.175 -5.822 -7.807 1.00 0.00 C ATOM 72 CG GLU B 5 7.494 -7.176 -7.730 1.00 0.00 C ATOM 73 CD GLU B 5 7.988 -8.148 -8.761 1.00 0.00 C ATOM 74 OE1 GLU B 5 7.487 -8.133 -9.899 1.00 0.00 O ATOM 75 OE2 GLU B 5 8.858 -8.980 -8.442 1.00 0.00 O ATOM 0 H GLU B 5 9.148 -3.395 -6.651 1.00 0.00 H new ATOM 0 HA GLU B 5 6.579 -4.756 -6.906 1.00 0.00 H new ATOM 0 HB2 GLU B 5 8.027 -5.404 -8.803 1.00 0.00 H new ATOM 0 HB3 GLU B 5 9.249 -5.954 -7.673 1.00 0.00 H new ATOM 0 HG2 GLU B 5 7.652 -7.598 -6.738 1.00 0.00 H new ATOM 0 HG3 GLU B 5 6.419 -7.042 -7.852 1.00 0.00 H new ATOM 82 N GLU B 6 6.986 -4.981 -4.515 1.00 0.00 N ATOM 83 CA GLU B 6 6.942 -5.462 -3.183 1.00 0.00 C ATOM 84 C GLU B 6 5.490 -5.654 -2.919 1.00 0.00 C ATOM 85 O GLU B 6 4.675 -4.913 -3.472 1.00 0.00 O ATOM 86 CB GLU B 6 7.530 -4.470 -2.194 1.00 0.00 C ATOM 87 CG GLU B 6 7.863 -5.090 -0.847 1.00 0.00 C ATOM 88 CD GLU B 6 8.731 -4.223 0.025 1.00 0.00 C ATOM 89 OE1 GLU B 6 8.193 -3.429 0.829 1.00 0.00 O ATOM 90 OE2 GLU B 6 9.981 -4.358 -0.023 1.00 0.00 O ATOM 0 H GLU B 6 6.229 -4.337 -4.742 1.00 0.00 H new ATOM 0 HA GLU B 6 7.530 -6.372 -3.065 1.00 0.00 H new ATOM 0 HB2 GLU B 6 8.434 -4.036 -2.620 1.00 0.00 H new ATOM 0 HB3 GLU B 6 6.824 -3.653 -2.046 1.00 0.00 H new ATOM 0 HG2 GLU B 6 6.935 -5.307 -0.318 1.00 0.00 H new ATOM 0 HG3 GLU B 6 8.366 -6.043 -1.011 1.00 0.00 H new ATOM 97 N VAL B 7 5.163 -6.584 -2.109 1.00 0.00 N ATOM 98 CA VAL B 7 3.779 -6.951 -1.919 1.00 0.00 C ATOM 99 C VAL B 7 3.465 -7.187 -0.451 1.00 0.00 C ATOM 100 O VAL B 7 4.281 -7.759 0.301 1.00 0.00 O ATOM 101 CB VAL B 7 3.396 -8.201 -2.793 1.00 0.00 C ATOM 102 CG1 VAL B 7 4.219 -9.432 -2.427 1.00 0.00 C ATOM 103 CG2 VAL B 7 1.901 -8.501 -2.727 1.00 0.00 C ATOM 0 H VAL B 7 5.828 -7.122 -1.552 1.00 0.00 H new ATOM 0 HA VAL B 7 3.168 -6.113 -2.254 1.00 0.00 H new ATOM 0 HB VAL B 7 3.638 -7.944 -3.824 1.00 0.00 H new ATOM 0 HG11 VAL B 7 3.920 -10.270 -3.056 1.00 0.00 H new ATOM 0 HG12 VAL B 7 5.277 -9.221 -2.582 1.00 0.00 H new ATOM 0 HG13 VAL B 7 4.049 -9.685 -1.381 1.00 0.00 H new ATOM 0 HG21 VAL B 7 1.677 -9.371 -3.344 1.00 0.00 H new ATOM 0 HG22 VAL B 7 1.616 -8.705 -1.695 1.00 0.00 H new ATOM 0 HG23 VAL B 7 1.341 -7.641 -3.095 1.00 0.00 H new ATOM 113 N ILE B 8 2.330 -6.695 -0.036 1.00 0.00 N ATOM 114 CA ILE B 8 1.849 -6.838 1.316 1.00 0.00 C ATOM 115 C ILE B 8 0.380 -7.183 1.281 1.00 0.00 C ATOM 116 O ILE B 8 -0.240 -7.165 0.213 1.00 0.00 O ATOM 117 CB ILE B 8 2.052 -5.551 2.168 1.00 0.00 C ATOM 118 CG1 ILE B 8 1.370 -4.355 1.494 1.00 0.00 C ATOM 119 CG2 ILE B 8 3.534 -5.283 2.427 1.00 0.00 C ATOM 120 CD1 ILE B 8 1.564 -3.030 2.203 1.00 0.00 C ATOM 0 H ILE B 8 1.697 -6.171 -0.640 1.00 0.00 H new ATOM 0 HA ILE B 8 2.429 -7.632 1.787 1.00 0.00 H new ATOM 0 HB ILE B 8 1.583 -5.704 3.140 1.00 0.00 H new ATOM 0 HG12 ILE B 8 1.749 -4.265 0.476 1.00 0.00 H new ATOM 0 HG13 ILE B 8 0.302 -4.558 1.420 1.00 0.00 H new ATOM 0 HG21 ILE B 8 3.641 -4.378 3.024 1.00 0.00 H new ATOM 0 HG22 ILE B 8 3.968 -6.126 2.965 1.00 0.00 H new ATOM 0 HG23 ILE B 8 4.052 -5.154 1.477 1.00 0.00 H new ATOM 0 HD11 ILE B 8 1.046 -2.244 1.653 1.00 0.00 H new ATOM 0 HD12 ILE B 8 1.158 -3.095 3.213 1.00 0.00 H new ATOM 0 HD13 ILE B 8 2.628 -2.797 2.254 1.00 0.00 H new ATOM 132 N LYS B 9 -0.155 -7.494 2.422 1.00 0.00 N ATOM 133 CA LYS B 9 -1.556 -7.835 2.576 1.00 0.00 C ATOM 134 C LYS B 9 -2.088 -7.148 3.818 1.00 0.00 C ATOM 135 O LYS B 9 -2.027 -7.703 4.925 1.00 0.00 O ATOM 136 CB LYS B 9 -1.767 -9.356 2.713 1.00 0.00 C ATOM 137 CG LYS B 9 -1.420 -10.176 1.487 1.00 0.00 C ATOM 138 CD LYS B 9 -1.581 -11.664 1.770 1.00 0.00 C ATOM 139 CE LYS B 9 -1.299 -12.524 0.545 1.00 0.00 C ATOM 140 NZ LYS B 9 0.079 -12.361 0.044 1.00 0.00 N ATOM 0 H LYS B 9 0.371 -7.521 3.295 1.00 0.00 H new ATOM 0 HA LYS B 9 -2.088 -7.503 1.684 1.00 0.00 H new ATOM 0 HB2 LYS B 9 -1.168 -9.714 3.550 1.00 0.00 H new ATOM 0 HB3 LYS B 9 -2.811 -9.539 2.967 1.00 0.00 H new ATOM 0 HG2 LYS B 9 -2.064 -9.887 0.656 1.00 0.00 H new ATOM 0 HG3 LYS B 9 -0.394 -9.968 1.183 1.00 0.00 H new ATOM 0 HD2 LYS B 9 -0.906 -11.953 2.576 1.00 0.00 H new ATOM 0 HD3 LYS B 9 -2.595 -11.857 2.120 1.00 0.00 H new ATOM 0 HE2 LYS B 9 -1.470 -13.571 0.794 1.00 0.00 H new ATOM 0 HE3 LYS B 9 -2.003 -12.265 -0.246 1.00 0.00 H new ATOM 0 HZ1 LYS B 9 0.257 -13.051 -0.713 1.00 0.00 H new ATOM 0 HZ2 LYS B 9 0.201 -11.398 -0.330 1.00 0.00 H new ATOM 0 HZ3 LYS B 9 0.752 -12.518 0.821 1.00 0.00 H new ATOM 154 N LEU B 10 -2.529 -5.939 3.661 1.00 0.00 N ATOM 155 CA LEU B 10 -3.057 -5.160 4.769 1.00 0.00 C ATOM 156 C LEU B 10 -4.422 -4.670 4.530 1.00 0.00 C ATOM 157 O LEU B 10 -4.990 -4.847 3.453 1.00 0.00 O ATOM 158 CB LEU B 10 -2.186 -3.998 5.205 1.00 0.00 C ATOM 159 CG LEU B 10 -1.070 -4.280 6.195 1.00 0.00 C ATOM 160 CD1 LEU B 10 -1.474 -5.266 7.289 1.00 0.00 C ATOM 161 CD2 LEU B 10 0.247 -4.622 5.540 1.00 0.00 C ATOM 0 H LEU B 10 -2.539 -5.452 2.765 1.00 0.00 H new ATOM 0 HA LEU B 10 -3.069 -5.882 5.585 1.00 0.00 H new ATOM 0 HB2 LEU B 10 -1.739 -3.562 4.312 1.00 0.00 H new ATOM 0 HB3 LEU B 10 -2.835 -3.238 5.640 1.00 0.00 H new ATOM 0 HG LEU B 10 -0.894 -3.333 6.705 1.00 0.00 H new ATOM 0 HD11 LEU B 10 -0.633 -5.425 7.964 1.00 0.00 H new ATOM 0 HD12 LEU B 10 -2.317 -4.862 7.849 1.00 0.00 H new ATOM 0 HD13 LEU B 10 -1.760 -6.215 6.836 1.00 0.00 H new ATOM 0 HD21 LEU B 10 0.997 -4.811 6.308 1.00 0.00 H new ATOM 0 HD22 LEU B 10 0.126 -5.513 4.924 1.00 0.00 H new ATOM 0 HD23 LEU B 10 0.570 -3.789 4.915 1.00 0.00 H new ATOM 173 N CYS B 11 -4.947 -4.025 5.542 1.00 0.00 N ATOM 174 CA CYS B 11 -6.310 -3.555 5.509 1.00 0.00 C ATOM 175 C CYS B 11 -6.402 -2.369 6.462 1.00 0.00 C ATOM 176 O CYS B 11 -5.467 -2.145 7.253 1.00 0.00 O ATOM 177 CB CYS B 11 -7.228 -4.633 6.070 1.00 0.00 C ATOM 178 SG CYS B 11 -6.996 -6.370 5.492 1.00 0.00 S ATOM 0 H CYS B 11 -4.447 -3.812 6.405 1.00 0.00 H new ATOM 0 HA CYS B 11 -6.593 -3.298 4.488 1.00 0.00 H new ATOM 0 HB2 CYS B 11 -7.123 -4.627 7.155 1.00 0.00 H new ATOM 0 HB3 CYS B 11 -8.255 -4.343 5.848 1.00 0.00 H new ATOM 183 N GLY B 12 -7.490 -1.612 6.371 1.00 0.00 N ATOM 184 CA GLY B 12 -7.785 -0.534 7.309 1.00 0.00 C ATOM 185 C GLY B 12 -6.654 0.444 7.511 1.00 0.00 C ATOM 186 O GLY B 12 -5.970 0.841 6.559 1.00 0.00 O ATOM 0 H GLY B 12 -8.194 -1.729 5.643 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -8.661 0.010 6.955 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -8.049 -0.970 8.273 1.00 0.00 H new ATOM 190 N ARG B 13 -6.424 0.798 8.746 1.00 0.00 N ATOM 191 CA ARG B 13 -5.385 1.746 9.070 1.00 0.00 C ATOM 192 C ARG B 13 -3.993 1.101 9.068 1.00 0.00 C ATOM 193 O ARG B 13 -2.992 1.795 9.077 1.00 0.00 O ATOM 194 CB ARG B 13 -5.683 2.561 10.360 1.00 0.00 C ATOM 195 CG ARG B 13 -5.489 1.864 11.714 1.00 0.00 C ATOM 196 CD ARG B 13 -6.247 0.555 11.853 1.00 0.00 C ATOM 197 NE ARG B 13 -7.686 0.661 11.584 1.00 0.00 N ATOM 198 CZ ARG B 13 -8.492 -0.397 11.403 1.00 0.00 C ATOM 199 NH1 ARG B 13 -7.979 -1.637 11.354 1.00 0.00 N ATOM 200 NH2 ARG B 13 -9.791 -0.210 11.214 1.00 0.00 N ATOM 0 H ARG B 13 -6.943 0.444 9.550 1.00 0.00 H new ATOM 0 HA ARG B 13 -5.379 2.482 8.266 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -5.050 3.449 10.348 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -6.716 2.905 10.306 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -4.426 1.673 11.863 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -5.806 2.541 12.507 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -5.814 -0.177 11.171 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -6.105 0.172 12.863 1.00 0.00 H new ATOM 0 HE ARG B 13 -8.097 1.593 11.532 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -6.974 -1.777 11.454 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -8.595 -2.439 11.216 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -10.174 0.735 11.207 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -10.407 -1.011 11.076 1.00 0.00 H new ATOM 214 N GLU B 14 -3.936 -0.239 8.983 1.00 0.00 N ATOM 215 CA GLU B 14 -2.658 -0.933 8.899 1.00 0.00 C ATOM 216 C GLU B 14 -2.139 -0.747 7.493 1.00 0.00 C ATOM 217 O GLU B 14 -0.926 -0.709 7.233 1.00 0.00 O ATOM 218 CB GLU B 14 -2.822 -2.433 9.197 1.00 0.00 C ATOM 219 CG GLU B 14 -2.987 -2.815 10.669 1.00 0.00 C ATOM 220 CD GLU B 14 -4.097 -2.099 11.385 1.00 0.00 C ATOM 221 OE1 GLU B 14 -5.300 -2.380 11.113 1.00 0.00 O ATOM 222 OE2 GLU B 14 -3.798 -1.281 12.262 1.00 0.00 O ATOM 0 H GLU B 14 -4.754 -0.849 8.971 1.00 0.00 H new ATOM 0 HA GLU B 14 -1.965 -0.526 9.635 1.00 0.00 H new ATOM 0 HB2 GLU B 14 -3.690 -2.798 8.649 1.00 0.00 H new ATOM 0 HB3 GLU B 14 -1.952 -2.958 8.802 1.00 0.00 H new ATOM 0 HG2 GLU B 14 -3.165 -3.888 10.734 1.00 0.00 H new ATOM 0 HG3 GLU B 14 -2.050 -2.615 11.189 1.00 0.00 H new ATOM 229 N LEU B 15 -3.088 -0.606 6.597 1.00 0.00 N ATOM 230 CA LEU B 15 -2.841 -0.368 5.211 1.00 0.00 C ATOM 231 C LEU B 15 -2.371 1.065 5.065 1.00 0.00 C ATOM 232 O LEU B 15 -1.406 1.340 4.382 1.00 0.00 O ATOM 233 CB LEU B 15 -4.168 -0.499 4.494 1.00 0.00 C ATOM 234 CG LEU B 15 -4.151 -0.628 3.001 1.00 0.00 C ATOM 235 CD1 LEU B 15 -3.720 -2.017 2.636 1.00 0.00 C ATOM 236 CD2 LEU B 15 -5.517 -0.336 2.452 1.00 0.00 C ATOM 0 H LEU B 15 -4.080 -0.657 6.829 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.101 -1.061 4.810 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -4.682 -1.371 4.899 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.772 0.372 4.747 1.00 0.00 H new ATOM 0 HG LEU B 15 -3.449 0.087 2.572 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.705 -2.120 1.551 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.722 -2.204 3.032 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.420 -2.738 3.059 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -5.501 -0.431 1.366 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -6.235 -1.043 2.867 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -5.809 0.679 2.723 1.00 0.00 H new ATOM 248 N VAL B 16 -3.036 1.955 5.801 1.00 0.00 N ATOM 249 CA VAL B 16 -2.725 3.385 5.802 1.00 0.00 C ATOM 250 C VAL B 16 -1.335 3.631 6.378 1.00 0.00 C ATOM 251 O VAL B 16 -0.577 4.442 5.859 1.00 0.00 O ATOM 252 CB VAL B 16 -3.787 4.188 6.605 1.00 0.00 C ATOM 253 CG1 VAL B 16 -3.431 5.661 6.677 1.00 0.00 C ATOM 254 CG2 VAL B 16 -5.162 4.016 5.984 1.00 0.00 C ATOM 0 H VAL B 16 -3.810 1.703 6.416 1.00 0.00 H new ATOM 0 HA VAL B 16 -2.744 3.731 4.769 1.00 0.00 H new ATOM 0 HB VAL B 16 -3.801 3.793 7.621 1.00 0.00 H new ATOM 0 HG11 VAL B 16 -4.194 6.192 7.245 1.00 0.00 H new ATOM 0 HG12 VAL B 16 -2.465 5.778 7.169 1.00 0.00 H new ATOM 0 HG13 VAL B 16 -3.377 6.072 5.669 1.00 0.00 H new ATOM 0 HG21 VAL B 16 -5.894 4.584 6.558 1.00 0.00 H new ATOM 0 HG22 VAL B 16 -5.145 4.379 4.956 1.00 0.00 H new ATOM 0 HG23 VAL B 16 -5.435 2.961 5.991 1.00 0.00 H new ATOM 264 N ARG B 17 -1.023 2.902 7.437 1.00 0.00 N ATOM 265 CA ARG B 17 0.276 2.934 8.107 1.00 0.00 C ATOM 266 C ARG B 17 1.361 2.711 7.076 1.00 0.00 C ATOM 267 O ARG B 17 2.328 3.495 6.949 1.00 0.00 O ATOM 268 CB ARG B 17 0.304 1.788 9.104 1.00 0.00 C ATOM 269 CG ARG B 17 1.428 1.830 10.122 1.00 0.00 C ATOM 270 CD ARG B 17 1.254 0.738 11.175 1.00 0.00 C ATOM 271 NE ARG B 17 1.235 -0.619 10.596 1.00 0.00 N ATOM 272 CZ ARG B 17 0.675 -1.699 11.177 1.00 0.00 C ATOM 273 NH1 ARG B 17 0.033 -1.578 12.329 1.00 0.00 N ATOM 274 NH2 ARG B 17 0.754 -2.886 10.588 1.00 0.00 N ATOM 0 H ARG B 17 -1.681 2.253 7.869 1.00 0.00 H new ATOM 0 HA ARG B 17 0.434 3.889 8.607 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -0.646 1.773 9.639 1.00 0.00 H new ATOM 0 HB3 ARG B 17 0.374 0.851 8.551 1.00 0.00 H new ATOM 0 HG2 ARG B 17 2.386 1.704 9.617 1.00 0.00 H new ATOM 0 HG3 ARG B 17 1.449 2.807 10.606 1.00 0.00 H new ATOM 0 HD2 ARG B 17 2.065 0.807 11.900 1.00 0.00 H new ATOM 0 HD3 ARG B 17 0.325 0.909 11.718 1.00 0.00 H new ATOM 0 HE ARG B 17 1.679 -0.750 9.687 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -0.039 -0.666 12.779 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -0.390 -2.397 12.766 1.00 0.00 H new ATOM 0 HH21 ARG B 17 1.239 -2.981 9.696 1.00 0.00 H new ATOM 0 HH22 ARG B 17 0.330 -3.703 11.028 1.00 0.00 H new ATOM 288 N ALA B 18 1.171 1.641 6.341 1.00 0.00 N ATOM 289 CA ALA B 18 2.050 1.277 5.240 1.00 0.00 C ATOM 290 C ALA B 18 2.072 2.377 4.178 1.00 0.00 C ATOM 291 O ALA B 18 3.130 2.840 3.803 1.00 0.00 O ATOM 292 CB ALA B 18 1.625 -0.050 4.627 1.00 0.00 C ATOM 0 H ALA B 18 0.399 0.990 6.486 1.00 0.00 H new ATOM 0 HA ALA B 18 3.059 1.163 5.636 1.00 0.00 H new ATOM 0 HB1 ALA B 18 2.296 -0.303 3.806 1.00 0.00 H new ATOM 0 HB2 ALA B 18 1.669 -0.832 5.385 1.00 0.00 H new ATOM 0 HB3 ALA B 18 0.606 0.033 4.250 1.00 0.00 H new ATOM 298 N GLN B 19 0.887 2.801 3.738 1.00 0.00 N ATOM 299 CA GLN B 19 0.710 3.860 2.725 1.00 0.00 C ATOM 300 C GLN B 19 1.534 5.097 3.031 1.00 0.00 C ATOM 301 O GLN B 19 2.331 5.536 2.213 1.00 0.00 O ATOM 302 CB GLN B 19 -0.748 4.273 2.656 1.00 0.00 C ATOM 303 CG GLN B 19 -1.634 3.236 2.039 1.00 0.00 C ATOM 304 CD GLN B 19 -3.066 3.649 1.900 1.00 0.00 C ATOM 305 OE1 GLN B 19 -3.585 4.459 2.668 1.00 0.00 O ATOM 306 NE2 GLN B 19 -3.719 3.083 0.923 1.00 0.00 N ATOM 0 H GLN B 19 0.005 2.417 4.076 1.00 0.00 H new ATOM 0 HA GLN B 19 1.046 3.443 1.776 1.00 0.00 H new ATOM 0 HB2 GLN B 19 -1.104 4.491 3.663 1.00 0.00 H new ATOM 0 HB3 GLN B 19 -0.829 5.196 2.083 1.00 0.00 H new ATOM 0 HG2 GLN B 19 -1.244 2.983 1.053 1.00 0.00 H new ATOM 0 HG3 GLN B 19 -1.587 2.330 2.643 1.00 0.00 H new ATOM 0 HE21 GLN B 19 -3.246 2.417 0.312 1.00 0.00 H new ATOM 0 HE22 GLN B 19 -4.702 3.306 0.770 1.00 0.00 H new ATOM 315 N ILE B 20 1.323 5.643 4.210 1.00 0.00 N ATOM 316 CA ILE B 20 2.038 6.834 4.686 1.00 0.00 C ATOM 317 C ILE B 20 3.552 6.633 4.593 1.00 0.00 C ATOM 318 O ILE B 20 4.278 7.522 4.142 1.00 0.00 O ATOM 319 CB ILE B 20 1.633 7.204 6.151 1.00 0.00 C ATOM 320 CG1 ILE B 20 0.125 7.513 6.244 1.00 0.00 C ATOM 321 CG2 ILE B 20 2.457 8.379 6.691 1.00 0.00 C ATOM 322 CD1 ILE B 20 -0.348 8.641 5.345 1.00 0.00 C ATOM 0 H ILE B 20 0.646 5.278 4.880 1.00 0.00 H new ATOM 0 HA ILE B 20 1.752 7.663 4.038 1.00 0.00 H new ATOM 0 HB ILE B 20 1.849 6.336 6.774 1.00 0.00 H new ATOM 0 HG12 ILE B 20 -0.433 6.610 5.995 1.00 0.00 H new ATOM 0 HG13 ILE B 20 -0.118 7.764 7.277 1.00 0.00 H new ATOM 0 HG21 ILE B 20 2.145 8.604 7.711 1.00 0.00 H new ATOM 0 HG22 ILE B 20 3.514 8.115 6.685 1.00 0.00 H new ATOM 0 HG23 ILE B 20 2.298 9.254 6.061 1.00 0.00 H new ATOM 0 HD11 ILE B 20 -1.420 8.787 5.478 1.00 0.00 H new ATOM 0 HD12 ILE B 20 0.178 9.559 5.606 1.00 0.00 H new ATOM 0 HD13 ILE B 20 -0.142 8.388 4.305 1.00 0.00 H new ATOM 334 N ALA B 21 4.009 5.444 4.963 1.00 0.00 N ATOM 335 CA ALA B 21 5.425 5.125 4.891 1.00 0.00 C ATOM 336 C ALA B 21 5.903 5.122 3.442 1.00 0.00 C ATOM 337 O ALA B 21 6.956 5.651 3.129 1.00 0.00 O ATOM 338 CB ALA B 21 5.704 3.777 5.535 1.00 0.00 C ATOM 0 H ALA B 21 3.421 4.688 5.314 1.00 0.00 H new ATOM 0 HA ALA B 21 5.973 5.893 5.437 1.00 0.00 H new ATOM 0 HB1 ALA B 21 6.770 3.557 5.471 1.00 0.00 H new ATOM 0 HB2 ALA B 21 5.402 3.804 6.582 1.00 0.00 H new ATOM 0 HB3 ALA B 21 5.141 3.002 5.015 1.00 0.00 H new ATOM 344 N ILE B 22 5.096 4.567 2.569 1.00 0.00 N ATOM 345 CA ILE B 22 5.446 4.440 1.165 1.00 0.00 C ATOM 346 C ILE B 22 5.396 5.792 0.453 1.00 0.00 C ATOM 347 O ILE B 22 6.357 6.182 -0.204 1.00 0.00 O ATOM 348 CB ILE B 22 4.496 3.477 0.426 1.00 0.00 C ATOM 349 CG1 ILE B 22 4.387 2.153 1.161 1.00 0.00 C ATOM 350 CG2 ILE B 22 5.016 3.229 -0.984 1.00 0.00 C ATOM 351 CD1 ILE B 22 3.271 1.284 0.648 1.00 0.00 C ATOM 0 H ILE B 22 4.179 4.190 2.807 1.00 0.00 H new ATOM 0 HA ILE B 22 6.461 4.044 1.141 1.00 0.00 H new ATOM 0 HB ILE B 22 3.508 3.935 0.384 1.00 0.00 H new ATOM 0 HG12 ILE B 22 5.330 1.615 1.069 1.00 0.00 H new ATOM 0 HG13 ILE B 22 4.231 2.345 2.223 1.00 0.00 H new ATOM 0 HG21 ILE B 22 4.343 2.548 -1.505 1.00 0.00 H new ATOM 0 HG22 ILE B 22 5.066 4.174 -1.525 1.00 0.00 H new ATOM 0 HG23 ILE B 22 6.011 2.787 -0.932 1.00 0.00 H new ATOM 0 HD11 ILE B 22 3.246 0.353 1.214 1.00 0.00 H new ATOM 0 HD12 ILE B 22 2.321 1.805 0.764 1.00 0.00 H new ATOM 0 HD13 ILE B 22 3.437 1.063 -0.406 1.00 0.00 H new ATOM 363 N CYS B 23 4.311 6.527 0.631 1.00 0.00 N ATOM 364 CA CYS B 23 4.105 7.782 -0.101 1.00 0.00 C ATOM 365 C CYS B 23 4.965 8.899 0.417 1.00 0.00 C ATOM 366 O CYS B 23 5.298 9.835 -0.318 1.00 0.00 O ATOM 367 CB CYS B 23 2.644 8.201 -0.050 1.00 0.00 C ATOM 368 SG CYS B 23 1.567 7.358 -1.261 1.00 0.00 S ATOM 0 H CYS B 23 3.556 6.284 1.273 1.00 0.00 H new ATOM 0 HA CYS B 23 4.397 7.589 -1.133 1.00 0.00 H new ATOM 0 HB2 CYS B 23 2.260 8.010 0.952 1.00 0.00 H new ATOM 0 HB3 CYS B 23 2.582 9.277 -0.216 1.00 0.00 H new ATOM 373 N GLY B 24 5.372 8.774 1.646 1.00 0.00 N ATOM 374 CA GLY B 24 6.277 9.725 2.226 1.00 0.00 C ATOM 375 C GLY B 24 7.646 9.660 1.582 1.00 0.00 C ATOM 376 O GLY B 24 8.368 10.655 1.547 1.00 0.00 O ATOM 0 H GLY B 24 5.090 8.018 2.270 1.00 0.00 H new ATOM 0 HA2 GLY B 24 5.870 10.730 2.114 1.00 0.00 H new ATOM 0 HA3 GLY B 24 6.368 9.535 3.295 1.00 0.00 H new ATOM 380 N MET B 25 7.984 8.501 1.026 1.00 0.00 N ATOM 381 CA MET B 25 9.291 8.292 0.433 1.00 0.00 C ATOM 382 C MET B 25 9.228 7.461 -0.853 1.00 0.00 C ATOM 383 O MET B 25 10.032 6.552 -1.066 1.00 0.00 O ATOM 384 CB MET B 25 10.263 7.684 1.463 1.00 0.00 C ATOM 385 CG MET B 25 9.771 6.411 2.122 1.00 0.00 C ATOM 386 SD MET B 25 10.876 5.823 3.420 1.00 0.00 S ATOM 387 CE MET B 25 9.923 4.439 4.042 1.00 0.00 C ATOM 0 H MET B 25 7.365 7.692 0.976 1.00 0.00 H new ATOM 0 HA MET B 25 9.675 9.269 0.140 1.00 0.00 H new ATOM 0 HB2 MET B 25 11.213 7.478 0.969 1.00 0.00 H new ATOM 0 HB3 MET B 25 10.461 8.425 2.237 1.00 0.00 H new ATOM 0 HG2 MET B 25 8.782 6.585 2.545 1.00 0.00 H new ATOM 0 HG3 MET B 25 9.662 5.634 1.365 1.00 0.00 H new ATOM 0 HE1 MET B 25 9.547 4.674 5.038 1.00 0.00 H new ATOM 0 HE2 MET B 25 9.084 4.246 3.374 1.00 0.00 H new ATOM 0 HE3 MET B 25 10.557 3.554 4.093 1.00 0.00 H new ATOM 397 N SER B 26 8.317 7.815 -1.746 1.00 0.00 N ATOM 398 CA SER B 26 8.211 7.134 -3.025 1.00 0.00 C ATOM 399 C SER B 26 9.255 7.712 -3.995 1.00 0.00 C ATOM 400 O SER B 26 8.931 8.437 -4.942 1.00 0.00 O ATOM 401 CB SER B 26 6.796 7.262 -3.621 1.00 0.00 C ATOM 402 OG SER B 26 5.792 6.768 -2.739 1.00 0.00 O ATOM 0 H SER B 26 7.643 8.568 -1.609 1.00 0.00 H new ATOM 0 HA SER B 26 8.402 6.072 -2.868 1.00 0.00 H new ATOM 0 HB2 SER B 26 6.593 8.308 -3.849 1.00 0.00 H new ATOM 0 HB3 SER B 26 6.750 6.716 -4.563 1.00 0.00 H new ATOM 0 HG SER B 26 6.163 6.684 -1.836 1.00 0.00 H new ATOM 408 N THR B 27 10.498 7.433 -3.705 1.00 0.00 N ATOM 409 CA THR B 27 11.635 7.940 -4.468 1.00 0.00 C ATOM 410 C THR B 27 11.765 7.263 -5.834 1.00 0.00 C ATOM 411 O THR B 27 12.363 7.803 -6.778 1.00 0.00 O ATOM 412 CB THR B 27 12.922 7.749 -3.649 1.00 0.00 C ATOM 413 OG1 THR B 27 12.697 8.223 -2.305 1.00 0.00 O ATOM 414 CG2 THR B 27 14.087 8.517 -4.248 1.00 0.00 C ATOM 0 H THR B 27 10.766 6.838 -2.921 1.00 0.00 H new ATOM 0 HA THR B 27 11.469 9.001 -4.657 1.00 0.00 H new ATOM 0 HB THR B 27 13.172 6.688 -3.654 1.00 0.00 H new ATOM 0 HG1 THR B 27 13.513 8.103 -1.775 1.00 0.00 H new ATOM 0 HG21 THR B 27 14.978 8.357 -3.641 1.00 0.00 H new ATOM 0 HG22 THR B 27 14.271 8.165 -5.263 1.00 0.00 H new ATOM 0 HG23 THR B 27 13.849 9.580 -4.270 1.00 0.00 H new ATOM 422 N TRP B 28 11.176 6.141 -5.934 1.00 0.00 N ATOM 423 CA TRP B 28 11.264 5.339 -7.127 1.00 0.00 C ATOM 424 C TRP B 28 9.912 5.148 -7.793 1.00 0.00 C ATOM 425 O TRP B 28 8.885 4.956 -7.120 1.00 0.00 O ATOM 426 CB TRP B 28 11.937 4.003 -6.832 1.00 0.00 C ATOM 427 CG TRP B 28 13.374 4.149 -6.419 1.00 0.00 C ATOM 428 CD1 TRP B 28 13.876 4.164 -5.148 1.00 0.00 C ATOM 429 CD2 TRP B 28 14.494 4.328 -7.291 1.00 0.00 C ATOM 430 NE1 TRP B 28 15.231 4.335 -5.178 1.00 0.00 N ATOM 431 CE2 TRP B 28 15.641 4.437 -6.482 1.00 0.00 C ATOM 432 CE3 TRP B 28 14.640 4.401 -8.681 1.00 0.00 C ATOM 433 CZ2 TRP B 28 16.911 4.620 -7.015 1.00 0.00 C ATOM 434 CZ3 TRP B 28 15.903 4.582 -9.207 1.00 0.00 C ATOM 435 CH2 TRP B 28 17.023 4.689 -8.377 1.00 0.00 C ATOM 0 H TRP B 28 10.608 5.730 -5.193 1.00 0.00 H new ATOM 0 HA TRP B 28 11.886 5.882 -7.839 1.00 0.00 H new ATOM 0 HB2 TRP B 28 11.387 3.492 -6.041 1.00 0.00 H new ATOM 0 HB3 TRP B 28 11.882 3.371 -7.718 1.00 0.00 H new ATOM 0 HD1 TRP B 28 13.287 4.056 -4.249 1.00 0.00 H new ATOM 0 HE1 TRP B 28 15.840 4.380 -4.361 1.00 0.00 H new ATOM 0 HE3 TRP B 28 13.781 4.317 -9.330 1.00 0.00 H new ATOM 0 HZ2 TRP B 28 17.779 4.705 -6.377 1.00 0.00 H new ATOM 0 HZ3 TRP B 28 16.028 4.642 -10.278 1.00 0.00 H new ATOM 0 HH2 TRP B 28 17.998 4.829 -8.820 1.00 0.00 H new ATOM 446 N SER B 29 9.914 5.235 -9.103 1.00 0.00 N ATOM 447 CA SER B 29 8.729 5.076 -9.903 1.00 0.00 C ATOM 448 C SER B 29 8.361 3.593 -10.097 1.00 0.00 C ATOM 449 O SER B 29 7.542 3.044 -9.354 1.00 0.00 O ATOM 450 CB SER B 29 8.935 5.799 -11.230 1.00 0.00 C ATOM 451 OG SER B 29 10.228 5.517 -11.756 1.00 0.00 O ATOM 0 H SER B 29 10.755 5.422 -9.649 1.00 0.00 H new ATOM 0 HA SER B 29 7.880 5.522 -9.384 1.00 0.00 H new ATOM 0 HB2 SER B 29 8.171 5.489 -11.942 1.00 0.00 H new ATOM 0 HB3 SER B 29 8.820 6.874 -11.087 1.00 0.00 H new ATOM 0 HG SER B 29 10.376 4.548 -11.760 1.00 0.00 H new HETATM 457 N NH2 B 30 8.957 2.950 -11.073 1.00 0.00 N TER 460 NH2 B 30 HETATM 461 N PCA A 1 -15.017 3.935 -4.359 1.00 0.00 N HETATM 462 CA PCA A 1 -13.749 4.563 -4.758 1.00 0.00 C HETATM 463 CB PCA A 1 -13.326 5.455 -3.605 1.00 0.00 C HETATM 464 CG PCA A 1 -14.308 5.194 -2.484 1.00 0.00 C HETATM 465 CD PCA A 1 -15.288 4.195 -3.083 1.00 0.00 C HETATM 466 OE PCA A 1 -16.210 3.688 -2.446 1.00 0.00 O HETATM 467 C PCA A 1 -12.679 3.508 -5.001 1.00 0.00 C HETATM 468 O PCA A 1 -12.714 2.408 -4.395 1.00 0.00 O HETATM 0 H2 PCA A 1 -15.734 4.671 -4.198 1.00 0.00 H new HETATM 0 HA PCA A 1 -13.875 5.128 -5.682 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -12.307 5.227 -3.291 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -13.342 6.504 -3.899 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -13.811 4.787 -1.603 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -14.811 6.109 -2.172 1.00 0.00 H new ATOM 474 N LEU A 2 -11.712 3.822 -5.842 1.00 0.00 N ATOM 475 CA LEU A 2 -10.661 2.866 -6.154 1.00 0.00 C ATOM 476 C LEU A 2 -9.637 2.809 -5.052 1.00 0.00 C ATOM 477 O LEU A 2 -8.944 1.811 -4.878 1.00 0.00 O ATOM 478 CB LEU A 2 -10.043 3.085 -7.534 1.00 0.00 C ATOM 479 CG LEU A 2 -11.007 2.963 -8.726 1.00 0.00 C ATOM 480 CD1 LEU A 2 -10.282 3.230 -10.031 1.00 0.00 C ATOM 481 CD2 LEU A 2 -11.670 1.589 -8.756 1.00 0.00 C ATOM 0 H LEU A 2 -11.630 4.720 -6.318 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.128 1.883 -6.210 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.592 4.077 -7.556 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.236 2.365 -7.668 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.787 3.714 -8.604 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.982 3.139 -10.861 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.866 4.237 -10.016 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.476 2.506 -10.154 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.346 1.530 -9.609 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.905 0.818 -8.846 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.233 1.436 -7.835 1.00 0.00 H new ATOM 493 N TYR A 3 -9.579 3.866 -4.293 1.00 0.00 N ATOM 494 CA TYR A 3 -8.797 3.914 -3.088 1.00 0.00 C ATOM 495 C TYR A 3 -9.280 2.804 -2.110 1.00 0.00 C ATOM 496 O TYR A 3 -8.481 2.138 -1.455 1.00 0.00 O ATOM 497 CB TYR A 3 -8.906 5.345 -2.498 1.00 0.00 C ATOM 498 CG TYR A 3 -8.998 5.436 -1.006 1.00 0.00 C ATOM 499 CD1 TYR A 3 -10.236 5.395 -0.402 1.00 0.00 C ATOM 500 CD2 TYR A 3 -7.878 5.556 -0.207 1.00 0.00 C ATOM 501 CE1 TYR A 3 -10.373 5.466 0.939 1.00 0.00 C ATOM 502 CE2 TYR A 3 -8.001 5.630 1.165 1.00 0.00 C ATOM 503 CZ TYR A 3 -9.257 5.583 1.737 1.00 0.00 C ATOM 504 OH TYR A 3 -9.401 5.645 3.112 1.00 0.00 O ATOM 0 H TYR A 3 -10.080 4.731 -4.496 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.743 3.714 -3.282 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.038 5.918 -2.824 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -9.785 5.827 -2.926 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -11.119 5.304 -1.017 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -6.898 5.592 -0.660 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.356 5.431 1.385 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.123 5.724 1.786 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.518 5.725 3.530 1.00 0.00 H new ATOM 514 N SER A 4 -10.592 2.580 -2.083 1.00 0.00 N ATOM 515 CA SER A 4 -11.175 1.563 -1.237 1.00 0.00 C ATOM 516 C SER A 4 -11.054 0.195 -1.920 1.00 0.00 C ATOM 517 O SER A 4 -10.988 -0.842 -1.255 1.00 0.00 O ATOM 518 CB SER A 4 -12.640 1.904 -0.930 1.00 0.00 C ATOM 519 OG SER A 4 -13.222 0.982 -0.021 1.00 0.00 O ATOM 0 H SER A 4 -11.268 3.098 -2.644 1.00 0.00 H new ATOM 0 HA SER A 4 -10.637 1.525 -0.290 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.698 2.910 -0.513 1.00 0.00 H new ATOM 0 HB3 SER A 4 -13.213 1.909 -1.857 1.00 0.00 H new ATOM 0 HG SER A 4 -14.153 1.235 0.150 1.00 0.00 H new ATOM 525 N ALA A 5 -11.006 0.206 -3.254 1.00 0.00 N ATOM 526 CA ALA A 5 -10.813 -1.009 -4.025 1.00 0.00 C ATOM 527 C ALA A 5 -9.470 -1.604 -3.666 1.00 0.00 C ATOM 528 O ALA A 5 -9.367 -2.791 -3.404 1.00 0.00 O ATOM 529 CB ALA A 5 -10.896 -0.726 -5.519 1.00 0.00 C ATOM 0 H ALA A 5 -11.099 1.051 -3.818 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.604 -1.719 -3.785 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.748 -1.653 -6.074 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.876 -0.313 -5.757 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -10.123 -0.009 -5.797 1.00 0.00 H new ATOM 535 N LEU A 6 -8.454 -0.740 -3.607 1.00 0.00 N ATOM 536 CA LEU A 6 -7.104 -1.116 -3.186 1.00 0.00 C ATOM 537 C LEU A 6 -7.146 -1.788 -1.820 1.00 0.00 C ATOM 538 O LEU A 6 -6.536 -2.837 -1.624 1.00 0.00 O ATOM 539 CB LEU A 6 -6.210 0.125 -3.094 1.00 0.00 C ATOM 540 CG LEU A 6 -4.802 -0.105 -2.525 1.00 0.00 C ATOM 541 CD1 LEU A 6 -3.931 -0.888 -3.491 1.00 0.00 C ATOM 542 CD2 LEU A 6 -4.154 1.200 -2.125 1.00 0.00 C ATOM 0 H LEU A 6 -8.546 0.246 -3.852 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.699 -1.807 -3.925 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.113 0.554 -4.091 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.714 0.868 -2.476 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.906 -0.709 -1.624 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.942 -1.032 -3.055 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.386 -1.859 -3.686 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.838 -0.336 -4.426 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.159 1.005 -1.726 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.074 1.849 -2.997 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.761 1.689 -1.363 1.00 0.00 H new ATOM 554 N ALA A 7 -7.882 -1.177 -0.893 1.00 0.00 N ATOM 555 CA ALA A 7 -8.029 -1.697 0.458 1.00 0.00 C ATOM 556 C ALA A 7 -8.570 -3.104 0.430 1.00 0.00 C ATOM 557 O ALA A 7 -7.992 -4.006 1.020 1.00 0.00 O ATOM 558 CB ALA A 7 -8.933 -0.797 1.282 1.00 0.00 C ATOM 0 H ALA A 7 -8.391 -0.309 -1.061 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.044 -1.716 0.925 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.030 -1.203 2.289 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.502 0.203 1.334 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -9.917 -0.744 0.815 1.00 0.00 H new ATOM 564 N ASN A 8 -9.654 -3.287 -0.298 1.00 0.00 N ATOM 565 CA ASN A 8 -10.290 -4.592 -0.442 1.00 0.00 C ATOM 566 C ASN A 8 -9.348 -5.580 -1.094 1.00 0.00 C ATOM 567 O ASN A 8 -9.123 -6.659 -0.572 1.00 0.00 O ATOM 568 CB ASN A 8 -11.590 -4.488 -1.252 1.00 0.00 C ATOM 569 CG ASN A 8 -12.674 -3.710 -0.534 1.00 0.00 C ATOM 570 OD1 ASN A 8 -12.763 -3.723 0.702 1.00 0.00 O ATOM 571 ND2 ASN A 8 -13.504 -3.032 -1.281 1.00 0.00 N ATOM 0 H ASN A 8 -10.123 -2.538 -0.808 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.536 -4.951 0.557 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -11.379 -4.009 -2.208 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -11.956 -5.491 -1.472 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -14.254 -2.492 -0.849 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -13.402 -3.043 -2.296 1.00 0.00 H new ATOM 578 N LYS A 9 -8.750 -5.176 -2.196 1.00 0.00 N ATOM 579 CA LYS A 9 -7.827 -6.017 -2.947 1.00 0.00 C ATOM 580 C LYS A 9 -6.647 -6.445 -2.105 1.00 0.00 C ATOM 581 O LYS A 9 -6.271 -7.600 -2.118 1.00 0.00 O ATOM 582 CB LYS A 9 -7.328 -5.299 -4.202 1.00 0.00 C ATOM 583 CG LYS A 9 -8.386 -5.054 -5.269 1.00 0.00 C ATOM 584 CD LYS A 9 -7.828 -4.230 -6.428 1.00 0.00 C ATOM 585 CE LYS A 9 -6.719 -4.965 -7.170 1.00 0.00 C ATOM 586 NZ LYS A 9 -6.114 -4.138 -8.235 1.00 0.00 N ATOM 0 H LYS A 9 -8.888 -4.251 -2.602 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.380 -6.909 -3.241 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.902 -4.340 -3.908 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.521 -5.885 -4.641 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.755 -6.009 -5.644 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.237 -4.535 -4.828 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.633 -3.991 -7.123 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.444 -3.283 -6.048 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.946 -5.263 -6.461 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.121 -5.879 -7.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.365 -4.680 -8.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.844 -3.874 -8.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.706 -3.277 -7.817 1.00 0.00 H new ATOM 600 N CYS A 10 -6.098 -5.534 -1.360 1.00 0.00 N ATOM 601 CA CYS A 10 -4.937 -5.821 -0.550 1.00 0.00 C ATOM 602 C CYS A 10 -5.333 -6.645 0.675 1.00 0.00 C ATOM 603 O CYS A 10 -4.548 -7.448 1.184 1.00 0.00 O ATOM 604 CB CYS A 10 -4.261 -4.524 -0.128 1.00 0.00 C ATOM 605 SG CYS A 10 -2.575 -4.745 0.504 1.00 0.00 S ATOM 0 H CYS A 10 -6.434 -4.574 -1.291 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.231 -6.405 -1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.233 -3.846 -0.981 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.866 -4.044 0.641 1.00 0.00 H new ATOM 610 N CYS A 11 -6.560 -6.476 1.108 1.00 0.00 N ATOM 611 CA CYS A 11 -7.066 -7.180 2.258 1.00 0.00 C ATOM 612 C CYS A 11 -7.394 -8.627 1.866 1.00 0.00 C ATOM 613 O CYS A 11 -7.404 -9.544 2.710 1.00 0.00 O ATOM 614 CB CYS A 11 -8.313 -6.462 2.796 1.00 0.00 C ATOM 615 SG CYS A 11 -8.718 -6.846 4.523 1.00 0.00 S ATOM 0 H CYS A 11 -7.234 -5.847 0.672 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.312 -7.195 3.045 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.166 -5.386 2.701 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -9.166 -6.724 2.170 1.00 0.00 H new ATOM 620 N HIS A 12 -7.666 -8.835 0.583 1.00 0.00 N ATOM 621 CA HIS A 12 -7.944 -10.160 0.075 1.00 0.00 C ATOM 622 C HIS A 12 -6.699 -10.818 -0.486 1.00 0.00 C ATOM 623 O HIS A 12 -6.157 -11.765 0.103 1.00 0.00 O ATOM 624 CB HIS A 12 -9.041 -10.142 -0.991 1.00 0.00 C ATOM 625 CG HIS A 12 -10.430 -9.948 -0.468 1.00 0.00 C ATOM 626 ND1 HIS A 12 -11.023 -8.857 0.048 1.00 0.00 N flip ATOM 627 CD2 HIS A 12 -11.394 -10.928 -0.485 1.00 0.00 C flip ATOM 628 CE1 HIS A 12 -12.348 -9.152 0.349 1.00 0.00 C flip ATOM 629 NE2 HIS A 12 -12.514 -10.418 0.004 1.00 0.00 N flip ATOM 0 H HIS A 12 -7.698 -8.097 -0.121 1.00 0.00 H new ATOM 0 HA HIS A 12 -8.296 -10.746 0.924 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.822 -9.345 -1.702 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.005 -11.081 -1.543 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -10.571 -7.954 0.196 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.261 -11.940 -0.837 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -13.086 -8.488 0.775 1.00 0.00 H new ATOM 637 N VAL A 13 -6.230 -10.308 -1.597 1.00 0.00 N ATOM 638 CA VAL A 13 -5.102 -10.891 -2.275 1.00 0.00 C ATOM 639 C VAL A 13 -3.802 -10.214 -1.889 1.00 0.00 C ATOM 640 O VAL A 13 -2.828 -10.869 -1.573 1.00 0.00 O ATOM 641 CB VAL A 13 -5.284 -10.936 -3.820 1.00 0.00 C ATOM 642 CG1 VAL A 13 -6.391 -11.909 -4.185 1.00 0.00 C ATOM 643 CG2 VAL A 13 -5.601 -9.563 -4.415 1.00 0.00 C ATOM 0 H VAL A 13 -6.617 -9.482 -2.054 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.048 -11.926 -1.939 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.335 -11.267 -4.241 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.511 -11.934 -5.268 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.133 -12.905 -3.826 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.325 -11.587 -3.724 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.718 -9.653 -5.495 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.525 -9.183 -3.980 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.786 -8.874 -4.194 1.00 0.00 H new ATOM 653 N GLY A 14 -3.803 -8.929 -1.917 1.00 0.00 N ATOM 654 CA GLY A 14 -2.658 -8.159 -1.528 1.00 0.00 C ATOM 655 C GLY A 14 -2.414 -7.035 -2.488 1.00 0.00 C ATOM 656 O GLY A 14 -3.103 -6.922 -3.518 1.00 0.00 O ATOM 0 H GLY A 14 -4.603 -8.369 -2.212 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.808 -7.759 -0.525 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.780 -8.803 -1.486 1.00 0.00 H new ATOM 660 N CYS A 15 -1.477 -6.208 -2.179 1.00 0.00 N ATOM 661 CA CYS A 15 -1.190 -5.059 -2.987 1.00 0.00 C ATOM 662 C CYS A 15 0.287 -4.831 -3.104 1.00 0.00 C ATOM 663 O CYS A 15 1.069 -5.245 -2.228 1.00 0.00 O ATOM 664 CB CYS A 15 -1.866 -3.826 -2.398 1.00 0.00 C ATOM 665 SG CYS A 15 -1.462 -3.473 -0.630 1.00 0.00 S ATOM 0 H CYS A 15 -0.882 -6.304 -1.356 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.582 -5.242 -3.987 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.589 -2.959 -2.997 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.946 -3.945 -2.490 1.00 0.00 H new ATOM 670 N THR A 16 0.684 -4.201 -4.177 1.00 0.00 N ATOM 671 CA THR A 16 2.048 -3.874 -4.361 1.00 0.00 C ATOM 672 C THR A 16 2.314 -2.519 -3.769 1.00 0.00 C ATOM 673 O THR A 16 1.453 -1.654 -3.772 1.00 0.00 O ATOM 674 CB THR A 16 2.520 -3.941 -5.840 1.00 0.00 C ATOM 675 OG1 THR A 16 1.731 -3.093 -6.682 1.00 0.00 O ATOM 676 CG2 THR A 16 2.476 -5.364 -6.362 1.00 0.00 C ATOM 0 H THR A 16 0.067 -3.908 -4.935 1.00 0.00 H new ATOM 0 HA THR A 16 2.633 -4.634 -3.843 1.00 0.00 H new ATOM 0 HB THR A 16 3.551 -3.587 -5.863 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.038 -2.167 -6.593 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.811 -5.382 -7.399 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.130 -5.993 -5.758 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.455 -5.741 -6.304 1.00 0.00 H new ATOM 684 N LYS A 17 3.480 -2.361 -3.257 1.00 0.00 N ATOM 685 CA LYS A 17 3.922 -1.154 -2.554 1.00 0.00 C ATOM 686 C LYS A 17 3.698 0.129 -3.383 1.00 0.00 C ATOM 687 O LYS A 17 3.160 1.107 -2.866 1.00 0.00 O ATOM 688 CB LYS A 17 5.379 -1.364 -2.118 1.00 0.00 C ATOM 689 CG LYS A 17 5.683 -1.006 -0.685 1.00 0.00 C ATOM 690 CD LYS A 17 5.008 -1.993 0.264 1.00 0.00 C ATOM 691 CE LYS A 17 5.273 -1.661 1.721 1.00 0.00 C ATOM 692 NZ LYS A 17 6.707 -1.571 2.019 1.00 0.00 N ATOM 0 H LYS A 17 4.200 -3.082 -3.304 1.00 0.00 H new ATOM 0 HA LYS A 17 3.312 -0.997 -1.664 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.641 -2.410 -2.277 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.024 -0.772 -2.767 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.761 -1.014 -0.522 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.336 0.006 -0.475 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.933 -1.991 0.083 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.366 -3.001 0.052 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.792 -0.715 1.969 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.820 -2.424 2.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.885 -1.929 2.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.241 -2.141 1.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.013 -0.579 1.957 1.00 0.00 H new ATOM 706 N ARG A 18 4.037 0.113 -4.663 1.00 0.00 N ATOM 707 CA ARG A 18 3.757 1.277 -5.508 1.00 0.00 C ATOM 708 C ARG A 18 2.280 1.452 -5.799 1.00 0.00 C ATOM 709 O ARG A 18 1.840 2.550 -6.124 1.00 0.00 O ATOM 710 CB ARG A 18 4.595 1.335 -6.778 1.00 0.00 C ATOM 711 CG ARG A 18 6.013 1.814 -6.533 1.00 0.00 C ATOM 712 CD ARG A 18 6.059 3.281 -6.065 1.00 0.00 C ATOM 713 NE ARG A 18 5.925 4.262 -7.167 1.00 0.00 N ATOM 714 CZ ARG A 18 4.818 4.985 -7.486 1.00 0.00 C ATOM 715 NH1 ARG A 18 3.611 4.613 -7.073 1.00 0.00 N ATOM 716 NH2 ARG A 18 4.919 6.030 -8.294 1.00 0.00 N ATOM 0 H ARG A 18 4.494 -0.667 -5.135 1.00 0.00 H new ATOM 0 HA ARG A 18 4.068 2.132 -4.908 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.626 0.344 -7.232 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.112 1.999 -7.495 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.484 1.180 -5.782 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.594 1.708 -7.449 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.260 3.448 -5.343 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.001 3.458 -5.545 1.00 0.00 H new ATOM 0 HE ARG A 18 6.750 4.411 -7.748 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.503 3.772 -6.506 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.793 5.169 -7.323 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.827 6.293 -8.677 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.089 6.572 -8.533 1.00 0.00 H new ATOM 730 N SER A 19 1.530 0.400 -5.647 1.00 0.00 N ATOM 731 CA SER A 19 0.106 0.445 -5.855 1.00 0.00 C ATOM 732 C SER A 19 -0.521 1.227 -4.711 1.00 0.00 C ATOM 733 O SER A 19 -1.388 2.058 -4.933 1.00 0.00 O ATOM 734 CB SER A 19 -0.489 -0.965 -5.957 1.00 0.00 C ATOM 735 OG SER A 19 -1.861 -0.932 -6.289 1.00 0.00 O ATOM 0 H SER A 19 1.886 -0.516 -5.375 1.00 0.00 H new ATOM 0 HA SER A 19 -0.109 0.942 -6.801 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.054 -1.535 -6.711 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.357 -1.485 -5.008 1.00 0.00 H new ATOM 0 HG SER A 19 -2.206 -1.848 -6.347 1.00 0.00 H new ATOM 741 N LEU A 20 -0.044 1.003 -3.473 1.00 0.00 N ATOM 742 CA LEU A 20 -0.539 1.818 -2.362 1.00 0.00 C ATOM 743 C LEU A 20 -0.064 3.215 -2.564 1.00 0.00 C ATOM 744 O LEU A 20 -0.803 4.165 -2.351 1.00 0.00 O ATOM 745 CB LEU A 20 -0.120 1.366 -0.941 1.00 0.00 C ATOM 746 CG LEU A 20 -0.383 -0.072 -0.501 1.00 0.00 C ATOM 747 CD1 LEU A 20 0.714 -0.982 -0.959 1.00 0.00 C ATOM 748 CD2 LEU A 20 -0.517 -0.143 1.003 1.00 0.00 C ATOM 0 H LEU A 20 0.651 0.298 -3.228 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.624 1.713 -2.389 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.950 1.547 -0.843 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.620 2.022 -0.229 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.316 -0.400 -0.959 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.502 -2.000 -0.633 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.778 -0.956 -2.047 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.661 -0.654 -0.532 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.704 -1.174 1.303 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.404 0.209 1.467 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.348 0.485 1.324 1.00 0.00 H new ATOM 760 N ALA A 21 1.155 3.314 -3.047 1.00 0.00 N ATOM 761 CA ALA A 21 1.805 4.603 -3.295 1.00 0.00 C ATOM 762 C ALA A 21 1.056 5.490 -4.305 1.00 0.00 C ATOM 763 O ALA A 21 1.195 6.712 -4.275 1.00 0.00 O ATOM 764 CB ALA A 21 3.235 4.418 -3.738 1.00 0.00 C ATOM 0 H ALA A 21 1.733 2.507 -3.283 1.00 0.00 H new ATOM 0 HA ALA A 21 1.784 5.125 -2.338 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.690 5.393 -3.914 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.791 3.893 -2.962 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.258 3.835 -4.659 1.00 0.00 H new ATOM 770 N ARG A 22 0.280 4.900 -5.206 1.00 0.00 N ATOM 771 CA ARG A 22 -0.463 5.721 -6.156 1.00 0.00 C ATOM 772 C ARG A 22 -1.774 6.203 -5.551 1.00 0.00 C ATOM 773 O ARG A 22 -2.455 7.052 -6.118 1.00 0.00 O ATOM 774 CB ARG A 22 -0.710 5.024 -7.508 1.00 0.00 C ATOM 775 CG ARG A 22 -1.573 3.787 -7.453 1.00 0.00 C ATOM 776 CD ARG A 22 -1.904 3.281 -8.844 1.00 0.00 C ATOM 777 NE ARG A 22 -0.708 2.948 -9.624 1.00 0.00 N ATOM 778 CZ ARG A 22 -0.715 2.538 -10.894 1.00 0.00 C ATOM 779 NH1 ARG A 22 -1.864 2.358 -11.540 1.00 0.00 N ATOM 780 NH2 ARG A 22 0.430 2.298 -11.513 1.00 0.00 N ATOM 0 H ARG A 22 0.150 3.893 -5.300 1.00 0.00 H new ATOM 0 HA ARG A 22 0.169 6.583 -6.367 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.174 5.740 -8.187 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.254 4.754 -7.940 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.058 3.006 -6.893 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.495 4.008 -6.916 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.538 2.398 -8.764 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.479 4.039 -9.375 1.00 0.00 H new ATOM 0 HE ARG A 22 0.197 3.036 -9.162 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.749 2.534 -11.065 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.860 2.044 -12.511 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.313 2.427 -11.019 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.429 1.984 -12.484 1.00 0.00 H new ATOM 794 N PHE A 23 -2.121 5.669 -4.405 1.00 0.00 N ATOM 795 CA PHE A 23 -3.329 6.074 -3.728 1.00 0.00 C ATOM 796 C PHE A 23 -3.009 6.822 -2.455 1.00 0.00 C ATOM 797 O PHE A 23 -2.902 8.050 -2.461 1.00 0.00 O ATOM 798 CB PHE A 23 -4.274 4.886 -3.446 1.00 0.00 C ATOM 799 CG PHE A 23 -4.864 4.240 -4.674 1.00 0.00 C ATOM 800 CD1 PHE A 23 -6.004 4.756 -5.259 1.00 0.00 C ATOM 801 CD2 PHE A 23 -4.288 3.114 -5.232 1.00 0.00 C ATOM 802 CE1 PHE A 23 -6.555 4.163 -6.376 1.00 0.00 C ATOM 803 CE2 PHE A 23 -4.835 2.515 -6.349 1.00 0.00 C ATOM 804 CZ PHE A 23 -5.971 3.041 -6.921 1.00 0.00 C ATOM 0 H PHE A 23 -1.582 4.951 -3.921 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.859 6.747 -4.402 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.726 4.130 -2.883 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.088 5.231 -2.808 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.470 5.634 -4.837 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.397 2.697 -4.787 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.445 4.579 -6.824 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.373 1.636 -6.773 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.403 2.575 -7.794 1.00 0.00 H new ATOM 814 N CYS A 24 -2.746 6.060 -1.409 1.00 0.00 N ATOM 815 CA CYS A 24 -2.525 6.574 -0.052 1.00 0.00 C ATOM 816 C CYS A 24 -3.714 7.401 0.451 1.00 0.00 C ATOM 817 O CYS A 24 -3.774 8.620 0.269 1.00 0.00 O ATOM 818 CB CYS A 24 -1.184 7.328 0.074 1.00 0.00 C ATOM 819 SG CYS A 24 0.277 6.255 -0.156 1.00 0.00 S ATOM 0 H CYS A 24 -2.677 5.044 -1.471 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.452 5.708 0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.156 8.130 -0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.130 7.797 1.057 1.00 0.00 H new HETATM 824 N NH2 A 25 -4.676 6.730 1.050 1.00 0.00 N TER 827 NH2 A 25