USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 364 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 ASN : amide:sc= 0.164 X(o=0.33,f=0.49) USER MOD Set 1.2: A 47 THR OG1 : rot 180:sc= 0.17 USER MOD Single : A 11 SER OG : rot 164:sc= 0.727 USER MOD Single : A 15 LYS NZ :NH3+ -145:sc= 0.844 (180deg=0.241) USER MOD Single : A 16 HIS : no HE2:sc= 0.00695 K(o=0.007,f=-0.71) USER MOD Single : A 20 GLN : amide:sc= -0.403 X(o=-0.4,f=-0.87) USER MOD Single : A 23 GLN : amide:sc= 0.652 K(o=0.65,f=0) USER MOD Single : A 24 THR OG1 : rot -69:sc= 1.19 USER MOD Single : A 26 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0366) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -102:sc= -0.0974 (180deg=-1.05) USER MOD Single : A 31 ASN : amide:sc= 0.843 K(o=0.84,f=-0.56) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.412 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0209) USER MOD Single : A 40 GLN : amide:sc= 0.325 X(o=0.33,f=-0.0013) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N CYS A 7 -9.181 -13.433 -0.448 1.00 0.00 N ATOM 98 CA CYS A 7 -9.371 -12.059 -0.004 1.00 0.00 C ATOM 99 C CYS A 7 -10.400 -11.374 -0.905 1.00 0.00 C ATOM 100 O CYS A 7 -10.868 -11.963 -1.879 1.00 0.00 O ATOM 101 CB CYS A 7 -8.035 -11.308 -0.074 1.00 0.00 C ATOM 102 SG CYS A 7 -6.688 -11.888 0.984 1.00 0.00 S ATOM 0 HA CYS A 7 -9.731 -12.052 1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.687 -11.338 -1.107 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.225 -10.262 0.168 1.00 0.00 H new ATOM 107 N GLY A 8 -10.738 -10.118 -0.590 1.00 0.00 N ATOM 108 CA GLY A 8 -11.589 -9.290 -1.426 1.00 0.00 C ATOM 109 C GLY A 8 -11.347 -7.806 -1.143 1.00 0.00 C ATOM 110 O GLY A 8 -10.658 -7.474 -0.177 1.00 0.00 O ATOM 0 H GLY A 8 -10.422 -9.652 0.261 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -11.391 -9.502 -2.477 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -12.635 -9.534 -1.243 1.00 0.00 H new ATOM 114 N PRO A 9 -11.902 -6.911 -1.978 1.00 0.00 N ATOM 115 CA PRO A 9 -11.771 -5.466 -1.846 1.00 0.00 C ATOM 116 C PRO A 9 -12.209 -4.974 -0.465 1.00 0.00 C ATOM 117 O PRO A 9 -13.318 -5.271 -0.021 1.00 0.00 O ATOM 118 CB PRO A 9 -12.646 -4.866 -2.948 1.00 0.00 C ATOM 119 CG PRO A 9 -12.726 -5.973 -3.995 1.00 0.00 C ATOM 120 CD PRO A 9 -12.685 -7.245 -3.155 1.00 0.00 C ATOM 0 HA PRO A 9 -10.730 -5.161 -1.947 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.634 -4.599 -2.573 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.205 -3.958 -3.359 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -13.642 -5.907 -4.583 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.893 -5.926 -4.696 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -13.690 -7.565 -2.879 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -12.229 -8.066 -3.709 1.00 0.00 H new ATOM 128 N CYS A 10 -11.335 -4.220 0.208 1.00 0.00 N ATOM 129 CA CYS A 10 -11.577 -3.728 1.559 1.00 0.00 C ATOM 130 C CYS A 10 -12.675 -2.666 1.540 1.00 0.00 C ATOM 131 O CYS A 10 -13.624 -2.738 2.318 1.00 0.00 O ATOM 132 CB CYS A 10 -10.289 -3.165 2.173 1.00 0.00 C ATOM 133 SG CYS A 10 -8.839 -4.250 2.095 1.00 0.00 S ATOM 0 H CYS A 10 -10.434 -3.934 -0.176 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.907 -4.562 2.179 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -10.047 -2.230 1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -10.483 -2.923 3.218 1.00 0.00 H new ATOM 138 N SER A 11 -12.542 -1.687 0.636 1.00 0.00 N ATOM 139 CA SER A 11 -13.480 -0.588 0.458 1.00 0.00 C ATOM 140 C SER A 11 -14.580 -0.933 -0.562 1.00 0.00 C ATOM 141 O SER A 11 -15.191 -0.028 -1.130 1.00 0.00 O ATOM 142 CB SER A 11 -12.675 0.644 0.030 1.00 0.00 C ATOM 143 OG SER A 11 -12.060 0.400 -1.220 1.00 0.00 O ATOM 0 H SER A 11 -11.752 -1.643 -0.008 1.00 0.00 H new ATOM 0 HA SER A 11 -14.000 -0.388 1.395 1.00 0.00 H new ATOM 0 HB2 SER A 11 -13.330 1.512 -0.039 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.918 0.875 0.780 1.00 0.00 H new ATOM 0 HG SER A 11 -11.771 1.250 -1.614 1.00 0.00 H new ATOM 149 N GLU A 12 -14.828 -2.233 -0.788 1.00 0.00 N ATOM 150 CA GLU A 12 -15.802 -2.767 -1.732 1.00 0.00 C ATOM 151 C GLU A 12 -15.623 -2.145 -3.124 1.00 0.00 C ATOM 152 O GLU A 12 -14.609 -2.395 -3.774 1.00 0.00 O ATOM 153 CB GLU A 12 -17.220 -2.683 -1.132 1.00 0.00 C ATOM 154 CG GLU A 12 -18.295 -3.433 -1.938 1.00 0.00 C ATOM 155 CD GLU A 12 -17.920 -4.890 -2.201 1.00 0.00 C ATOM 156 OE1 GLU A 12 -18.098 -5.702 -1.267 1.00 0.00 O ATOM 157 OE2 GLU A 12 -17.457 -5.163 -3.330 1.00 0.00 O ATOM 0 H GLU A 12 -14.327 -2.969 -0.290 1.00 0.00 H new ATOM 0 HA GLU A 12 -15.628 -3.830 -1.899 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -17.197 -3.084 -0.119 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -17.507 -1.634 -1.054 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -19.241 -3.397 -1.397 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -18.452 -2.924 -2.889 1.00 0.00 H new ATOM 164 N ARG A 13 -16.591 -1.342 -3.581 1.00 0.00 N ATOM 165 CA ARG A 13 -16.579 -0.670 -4.872 1.00 0.00 C ATOM 166 C ARG A 13 -17.019 0.774 -4.648 1.00 0.00 C ATOM 167 O ARG A 13 -18.050 1.211 -5.157 1.00 0.00 O ATOM 168 CB ARG A 13 -17.491 -1.415 -5.864 1.00 0.00 C ATOM 169 CG ARG A 13 -16.907 -2.756 -6.331 1.00 0.00 C ATOM 170 CD ARG A 13 -15.813 -2.550 -7.385 1.00 0.00 C ATOM 171 NE ARG A 13 -15.157 -3.816 -7.736 1.00 0.00 N ATOM 172 CZ ARG A 13 -14.038 -4.295 -7.166 1.00 0.00 C ATOM 173 NH1 ARG A 13 -13.463 -3.669 -6.129 1.00 0.00 N ATOM 174 NH2 ARG A 13 -13.487 -5.420 -7.641 1.00 0.00 N ATOM 0 H ARG A 13 -17.430 -1.140 -3.038 1.00 0.00 H new ATOM 0 HA ARG A 13 -15.581 -0.671 -5.309 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -18.459 -1.591 -5.396 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -17.667 -0.781 -6.733 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -16.495 -3.293 -5.477 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -17.702 -3.377 -6.745 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -16.248 -2.104 -8.280 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -15.071 -1.847 -7.007 1.00 0.00 H new ATOM 0 HE ARG A 13 -15.585 -4.377 -8.472 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.875 -2.813 -5.758 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.614 -4.049 -5.711 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.917 -5.905 -8.429 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.638 -5.791 -7.215 1.00 0.00 H new ATOM 188 N ARG A 14 -16.214 1.505 -3.870 1.00 0.00 N ATOM 189 CA ARG A 14 -16.417 2.908 -3.549 1.00 0.00 C ATOM 190 C ARG A 14 -15.068 3.612 -3.654 1.00 0.00 C ATOM 191 O ARG A 14 -14.854 4.429 -4.550 1.00 0.00 O ATOM 192 CB ARG A 14 -17.000 3.039 -2.134 1.00 0.00 C ATOM 193 CG ARG A 14 -18.446 2.533 -2.053 1.00 0.00 C ATOM 194 CD ARG A 14 -18.937 2.498 -0.601 1.00 0.00 C ATOM 195 NE ARG A 14 -18.751 3.785 0.084 1.00 0.00 N ATOM 196 CZ ARG A 14 -19.500 4.884 -0.105 1.00 0.00 C ATOM 197 NH1 ARG A 14 -20.534 4.880 -0.959 1.00 0.00 N ATOM 198 NH2 ARG A 14 -19.209 6.003 0.572 1.00 0.00 N ATOM 0 H ARG A 14 -15.377 1.116 -3.435 1.00 0.00 H new ATOM 0 HA ARG A 14 -17.123 3.367 -4.241 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -16.381 2.477 -1.435 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -16.965 4.083 -1.824 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -19.095 3.179 -2.644 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -18.510 1.535 -2.486 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -19.993 2.230 -0.584 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -18.401 1.719 -0.058 1.00 0.00 H new ATOM 0 HE ARG A 14 -17.989 3.849 0.759 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -20.763 4.033 -1.478 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -21.091 5.724 -1.089 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -18.425 6.015 1.224 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -19.772 6.843 0.435 1.00 0.00 H new ATOM 212 N LYS A 15 -14.157 3.280 -2.734 1.00 0.00 N ATOM 213 CA LYS A 15 -12.834 3.872 -2.642 1.00 0.00 C ATOM 214 C LYS A 15 -11.871 3.046 -3.492 1.00 0.00 C ATOM 215 O LYS A 15 -10.995 2.350 -2.986 1.00 0.00 O ATOM 216 CB LYS A 15 -12.446 4.092 -1.176 1.00 0.00 C ATOM 217 CG LYS A 15 -13.605 4.714 -0.375 1.00 0.00 C ATOM 218 CD LYS A 15 -13.236 5.046 1.075 1.00 0.00 C ATOM 219 CE LYS A 15 -13.105 3.791 1.944 1.00 0.00 C ATOM 220 NZ LYS A 15 -12.885 4.143 3.356 1.00 0.00 N ATOM 0 H LYS A 15 -14.331 2.574 -2.019 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.800 4.877 -3.062 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -12.161 3.141 -0.727 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -11.574 4.744 -1.123 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -13.935 5.625 -0.875 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -14.450 4.025 -0.378 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -12.295 5.596 1.091 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -13.996 5.702 1.500 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -14.008 3.187 1.853 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.276 3.181 1.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.250 3.445 3.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.454 5.088 3.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -13.795 4.146 3.859 1.00 0.00 H new ATOM 234 N HIS A 16 -12.057 3.150 -4.814 1.00 0.00 N ATOM 235 CA HIS A 16 -11.221 2.526 -5.834 1.00 0.00 C ATOM 236 C HIS A 16 -9.791 3.083 -5.819 1.00 0.00 C ATOM 237 O HIS A 16 -8.889 2.476 -6.393 1.00 0.00 O ATOM 238 CB HIS A 16 -11.866 2.732 -7.209 1.00 0.00 C ATOM 239 CG HIS A 16 -13.263 2.170 -7.317 1.00 0.00 C ATOM 240 ND1 HIS A 16 -14.395 2.916 -7.023 1.00 0.00 N ATOM 241 CD2 HIS A 16 -13.734 0.935 -7.694 1.00 0.00 C ATOM 242 CE1 HIS A 16 -15.461 2.134 -7.255 1.00 0.00 C ATOM 243 NE2 HIS A 16 -15.125 0.908 -7.661 1.00 0.00 N ATOM 0 H HIS A 16 -12.824 3.692 -5.212 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.149 1.460 -5.617 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -11.896 3.799 -7.430 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -11.237 2.267 -7.968 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -14.414 3.881 -6.692 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -13.110 0.100 -7.977 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -16.482 2.462 -7.127 1.00 0.00 H new ATOM 251 N LEU A 17 -9.581 4.224 -5.148 1.00 0.00 N ATOM 252 CA LEU A 17 -8.275 4.816 -4.891 1.00 0.00 C ATOM 253 C LEU A 17 -7.404 3.924 -3.992 1.00 0.00 C ATOM 254 O LEU A 17 -6.208 4.179 -3.860 1.00 0.00 O ATOM 255 CB LEU A 17 -8.473 6.202 -4.257 1.00 0.00 C ATOM 256 CG LEU A 17 -9.379 7.143 -5.073 1.00 0.00 C ATOM 257 CD1 LEU A 17 -9.492 8.490 -4.354 1.00 0.00 C ATOM 258 CD2 LEU A 17 -8.845 7.374 -6.493 1.00 0.00 C ATOM 0 H LEU A 17 -10.347 4.774 -4.759 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.746 4.914 -5.839 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.900 6.077 -3.262 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.499 6.674 -4.129 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.356 6.668 -5.157 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.133 9.157 -4.930 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.922 8.339 -3.364 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.501 8.934 -4.255 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.517 8.044 -7.030 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.853 7.822 -6.440 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.786 6.421 -7.019 1.00 0.00 H new ATOM 270 N PHE A 18 -7.985 2.878 -3.390 1.00 0.00 N ATOM 271 CA PHE A 18 -7.272 1.897 -2.592 1.00 0.00 C ATOM 272 C PHE A 18 -6.788 0.764 -3.498 1.00 0.00 C ATOM 273 O PHE A 18 -7.463 0.404 -4.461 1.00 0.00 O ATOM 274 CB PHE A 18 -8.200 1.321 -1.517 1.00 0.00 C ATOM 275 CG PHE A 18 -8.557 2.237 -0.356 1.00 0.00 C ATOM 276 CD1 PHE A 18 -9.274 3.439 -0.550 1.00 0.00 C ATOM 277 CD2 PHE A 18 -8.282 1.801 0.956 1.00 0.00 C ATOM 278 CE1 PHE A 18 -9.666 4.203 0.564 1.00 0.00 C ATOM 279 CE2 PHE A 18 -8.790 2.504 2.061 1.00 0.00 C ATOM 280 CZ PHE A 18 -9.515 3.689 1.860 1.00 0.00 C ATOM 0 H PHE A 18 -8.987 2.695 -3.451 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.420 2.378 -2.111 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.126 1.008 -2.000 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -7.733 0.424 -1.111 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.520 3.769 -1.548 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.677 0.920 1.113 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.084 5.188 0.421 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.623 2.134 3.062 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.955 4.204 2.701 1.00 0.00 H new ATOM 290 N VAL A 19 -5.622 0.201 -3.162 1.00 0.00 N ATOM 291 CA VAL A 19 -5.061 -0.994 -3.777 1.00 0.00 C ATOM 292 C VAL A 19 -4.921 -2.072 -2.701 1.00 0.00 C ATOM 293 O VAL A 19 -4.665 -1.759 -1.539 1.00 0.00 O ATOM 294 CB VAL A 19 -3.729 -0.688 -4.485 1.00 0.00 C ATOM 295 CG1 VAL A 19 -3.974 0.191 -5.716 1.00 0.00 C ATOM 296 CG2 VAL A 19 -2.694 -0.009 -3.577 1.00 0.00 C ATOM 0 H VAL A 19 -5.026 0.583 -2.427 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.729 -1.362 -4.555 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.315 -1.653 -4.778 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.024 0.401 -6.208 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.635 -0.330 -6.409 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -4.437 1.128 -5.408 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.781 0.177 -4.142 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.094 0.937 -3.213 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.471 -0.658 -2.730 1.00 0.00 H new ATOM 306 N GLN A 20 -5.121 -3.336 -3.093 1.00 0.00 N ATOM 307 CA GLN A 20 -5.241 -4.477 -2.195 1.00 0.00 C ATOM 308 C GLN A 20 -3.972 -5.332 -2.210 1.00 0.00 C ATOM 309 O GLN A 20 -3.275 -5.400 -3.222 1.00 0.00 O ATOM 310 CB GLN A 20 -6.470 -5.291 -2.624 1.00 0.00 C ATOM 311 CG GLN A 20 -6.708 -6.524 -1.742 1.00 0.00 C ATOM 312 CD GLN A 20 -7.957 -7.299 -2.147 1.00 0.00 C ATOM 313 OE1 GLN A 20 -8.822 -6.794 -2.859 1.00 0.00 O ATOM 314 NE2 GLN A 20 -8.044 -8.547 -1.692 1.00 0.00 N ATOM 0 H GLN A 20 -5.206 -3.595 -4.076 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.367 -4.131 -1.169 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.352 -4.652 -2.591 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -6.345 -5.610 -3.659 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.841 -7.182 -1.801 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.800 -6.211 -0.702 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.303 -8.928 -1.103 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.851 -9.122 -1.932 1.00 0.00 H new ATOM 323 N ASP A 21 -3.703 -6.000 -1.081 1.00 0.00 N ATOM 324 CA ASP A 21 -2.682 -7.022 -0.930 1.00 0.00 C ATOM 325 C ASP A 21 -3.399 -8.368 -0.778 1.00 0.00 C ATOM 326 O ASP A 21 -4.030 -8.589 0.254 1.00 0.00 O ATOM 327 CB ASP A 21 -1.840 -6.730 0.315 1.00 0.00 C ATOM 328 CG ASP A 21 -0.821 -7.840 0.546 1.00 0.00 C ATOM 329 OD1 ASP A 21 0.170 -7.882 -0.216 1.00 0.00 O ATOM 330 OD2 ASP A 21 -1.060 -8.639 1.474 1.00 0.00 O ATOM 0 H ASP A 21 -4.217 -5.829 -0.217 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.018 -7.039 -1.794 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.326 -5.776 0.198 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.489 -6.638 1.186 1.00 0.00 H new ATOM 335 N PRO A 22 -3.326 -9.275 -1.765 1.00 0.00 N ATOM 336 CA PRO A 22 -4.057 -10.536 -1.739 1.00 0.00 C ATOM 337 C PRO A 22 -3.417 -11.585 -0.817 1.00 0.00 C ATOM 338 O PRO A 22 -3.925 -12.701 -0.737 1.00 0.00 O ATOM 339 CB PRO A 22 -4.072 -11.000 -3.198 1.00 0.00 C ATOM 340 CG PRO A 22 -2.742 -10.473 -3.733 1.00 0.00 C ATOM 341 CD PRO A 22 -2.591 -9.134 -3.012 1.00 0.00 C ATOM 0 HA PRO A 22 -5.059 -10.403 -1.330 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.139 -12.085 -3.277 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.920 -10.588 -3.745 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.918 -11.150 -3.505 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.763 -10.349 -4.816 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.542 -8.906 -2.825 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.992 -8.318 -3.613 1.00 0.00 H new ATOM 349 N GLN A 23 -2.324 -11.247 -0.119 1.00 0.00 N ATOM 350 CA GLN A 23 -1.602 -12.165 0.752 1.00 0.00 C ATOM 351 C GLN A 23 -2.183 -12.105 2.165 1.00 0.00 C ATOM 352 O GLN A 23 -2.397 -13.147 2.781 1.00 0.00 O ATOM 353 CB GLN A 23 -0.108 -11.816 0.766 1.00 0.00 C ATOM 354 CG GLN A 23 0.510 -11.832 -0.637 1.00 0.00 C ATOM 355 CD GLN A 23 1.961 -11.361 -0.604 1.00 0.00 C ATOM 356 OE1 GLN A 23 2.882 -12.169 -0.683 1.00 0.00 O ATOM 357 NE2 GLN A 23 2.169 -10.047 -0.489 1.00 0.00 N ATOM 0 H GLN A 23 -1.916 -10.313 -0.149 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.713 -13.181 0.372 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.027 -10.829 1.208 1.00 0.00 H new ATOM 0 HB3 GLN A 23 0.422 -12.526 1.401 1.00 0.00 H new ATOM 0 HG2 GLN A 23 0.461 -12.840 -1.048 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.069 -11.189 -1.300 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.376 -9.409 -0.426 1.00 0.00 H new ATOM 0 HE22 GLN A 23 3.121 -9.682 -0.464 1.00 0.00 H new ATOM 366 N THR A 24 -2.434 -10.891 2.674 1.00 0.00 N ATOM 367 CA THR A 24 -2.989 -10.640 4.001 1.00 0.00 C ATOM 368 C THR A 24 -4.461 -10.221 3.930 1.00 0.00 C ATOM 369 O THR A 24 -5.188 -10.421 4.900 1.00 0.00 O ATOM 370 CB THR A 24 -2.173 -9.549 4.708 1.00 0.00 C ATOM 371 OG1 THR A 24 -2.303 -8.321 4.020 1.00 0.00 O ATOM 372 CG2 THR A 24 -0.691 -9.926 4.816 1.00 0.00 C ATOM 0 H THR A 24 -2.249 -10.034 2.153 1.00 0.00 H new ATOM 0 HA THR A 24 -2.933 -11.570 4.567 1.00 0.00 H new ATOM 0 HB THR A 24 -2.568 -9.448 5.719 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.842 -8.379 3.157 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.148 -9.128 5.322 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.591 -10.850 5.385 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.278 -10.068 3.817 1.00 0.00 H new ATOM 380 N CYS A 25 -4.875 -9.622 2.803 1.00 0.00 N ATOM 381 CA CYS A 25 -6.174 -8.994 2.566 1.00 0.00 C ATOM 382 C CYS A 25 -6.203 -7.546 3.069 1.00 0.00 C ATOM 383 O CYS A 25 -7.267 -6.929 3.074 1.00 0.00 O ATOM 384 CB CYS A 25 -7.373 -9.794 3.113 1.00 0.00 C ATOM 385 SG CYS A 25 -7.420 -11.593 2.868 1.00 0.00 S ATOM 0 H CYS A 25 -4.270 -9.562 1.984 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.292 -8.989 1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.431 -9.607 4.185 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.276 -9.378 2.667 1.00 0.00 H new ATOM 390 N LYS A 26 -5.052 -6.989 3.473 1.00 0.00 N ATOM 391 CA LYS A 26 -4.929 -5.576 3.803 1.00 0.00 C ATOM 392 C LYS A 26 -5.072 -4.746 2.525 1.00 0.00 C ATOM 393 O LYS A 26 -4.808 -5.244 1.432 1.00 0.00 O ATOM 394 CB LYS A 26 -3.568 -5.339 4.479 1.00 0.00 C ATOM 395 CG LYS A 26 -3.316 -3.865 4.823 1.00 0.00 C ATOM 396 CD LYS A 26 -2.049 -3.707 5.670 1.00 0.00 C ATOM 397 CE LYS A 26 -1.659 -2.231 5.817 1.00 0.00 C ATOM 398 NZ LYS A 26 -2.703 -1.445 6.496 1.00 0.00 N ATOM 0 H LYS A 26 -4.183 -7.513 3.578 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.715 -5.272 4.494 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.514 -5.933 5.391 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.775 -5.693 3.820 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.219 -3.285 3.905 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.172 -3.463 5.365 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.211 -4.143 6.656 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.229 -4.258 5.209 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.728 -2.157 6.379 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.471 -1.807 4.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.362 -0.474 6.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.559 -1.423 5.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.926 -1.882 7.413 1.00 0.00 H new ATOM 412 N CYS A 27 -5.480 -3.480 2.666 1.00 0.00 N ATOM 413 CA CYS A 27 -5.462 -2.503 1.588 1.00 0.00 C ATOM 414 C CYS A 27 -4.730 -1.249 2.050 1.00 0.00 C ATOM 415 O CYS A 27 -4.662 -0.967 3.247 1.00 0.00 O ATOM 416 CB CYS A 27 -6.880 -2.154 1.128 1.00 0.00 C ATOM 417 SG CYS A 27 -7.833 -3.541 0.457 1.00 0.00 S ATOM 0 H CYS A 27 -5.835 -3.107 3.546 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.938 -2.937 0.737 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.426 -1.733 1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.817 -1.375 0.368 1.00 0.00 H new ATOM 422 N SER A 28 -4.189 -0.504 1.081 1.00 0.00 N ATOM 423 CA SER A 28 -3.467 0.738 1.295 1.00 0.00 C ATOM 424 C SER A 28 -3.876 1.726 0.208 1.00 0.00 C ATOM 425 O SER A 28 -4.091 1.337 -0.938 1.00 0.00 O ATOM 426 CB SER A 28 -1.959 0.478 1.245 1.00 0.00 C ATOM 427 OG SER A 28 -1.587 -0.464 2.230 1.00 0.00 O ATOM 0 H SER A 28 -4.248 -0.764 0.096 1.00 0.00 H new ATOM 0 HA SER A 28 -3.708 1.151 2.274 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.680 0.110 0.258 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.418 1.411 1.402 1.00 0.00 H new ATOM 0 HG SER A 28 -0.621 -0.621 2.184 1.00 0.00 H new ATOM 433 N CYS A 29 -3.986 3.005 0.574 1.00 0.00 N ATOM 434 CA CYS A 29 -4.355 4.067 -0.348 1.00 0.00 C ATOM 435 C CYS A 29 -3.208 4.400 -1.297 1.00 0.00 C ATOM 436 O CYS A 29 -2.090 4.665 -0.858 1.00 0.00 O ATOM 437 CB CYS A 29 -4.825 5.301 0.419 1.00 0.00 C ATOM 438 SG CYS A 29 -6.396 5.016 1.264 1.00 0.00 S ATOM 0 H CYS A 29 -3.819 3.329 1.527 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.185 3.715 -0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.067 5.584 1.149 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.931 6.138 -0.271 1.00 0.00 H new ATOM 443 N LYS A 30 -3.506 4.395 -2.601 1.00 0.00 N ATOM 444 CA LYS A 30 -2.590 4.800 -3.657 1.00 0.00 C ATOM 445 C LYS A 30 -2.230 6.279 -3.485 1.00 0.00 C ATOM 446 O LYS A 30 -1.066 6.656 -3.599 1.00 0.00 O ATOM 447 CB LYS A 30 -3.272 4.539 -5.006 1.00 0.00 C ATOM 448 CG LYS A 30 -2.330 4.705 -6.202 1.00 0.00 C ATOM 449 CD LYS A 30 -3.075 4.706 -7.546 1.00 0.00 C ATOM 450 CE LYS A 30 -3.890 3.433 -7.821 1.00 0.00 C ATOM 451 NZ LYS A 30 -5.237 3.478 -7.219 1.00 0.00 N ATOM 0 H LYS A 30 -4.417 4.100 -2.954 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.663 4.229 -3.611 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -3.679 3.528 -5.010 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.114 5.222 -5.118 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.777 5.638 -6.097 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.598 3.898 -6.198 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.745 5.565 -7.575 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.350 4.839 -8.349 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.982 3.291 -8.898 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.351 2.570 -7.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.248 2.908 -6.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.483 4.463 -6.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.931 3.095 -7.892 1.00 0.00 H new ATOM 465 N ASN A 31 -3.244 7.105 -3.202 1.00 0.00 N ATOM 466 CA ASN A 31 -3.103 8.523 -2.921 1.00 0.00 C ATOM 467 C ASN A 31 -2.664 8.689 -1.465 1.00 0.00 C ATOM 468 O ASN A 31 -3.435 8.391 -0.554 1.00 0.00 O ATOM 469 CB ASN A 31 -4.451 9.202 -3.184 1.00 0.00 C ATOM 470 CG ASN A 31 -4.428 10.706 -2.926 1.00 0.00 C ATOM 471 OD1 ASN A 31 -3.390 11.355 -3.034 1.00 0.00 O ATOM 472 ND2 ASN A 31 -5.592 11.259 -2.584 1.00 0.00 N ATOM 0 H ASN A 31 -4.212 6.787 -3.163 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.351 8.986 -3.560 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.745 9.022 -4.218 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.211 8.743 -2.552 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.646 12.261 -2.400 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.428 10.680 -2.507 1.00 0.00 H new ATOM 479 N THR A 32 -1.426 9.148 -1.256 1.00 0.00 N ATOM 480 CA THR A 32 -0.809 9.284 0.058 1.00 0.00 C ATOM 481 C THR A 32 -0.797 10.745 0.513 1.00 0.00 C ATOM 482 O THR A 32 -1.087 11.658 -0.260 1.00 0.00 O ATOM 483 CB THR A 32 0.623 8.729 0.001 1.00 0.00 C ATOM 484 OG1 THR A 32 1.370 9.430 -0.972 1.00 0.00 O ATOM 485 CG2 THR A 32 0.632 7.231 -0.323 1.00 0.00 C ATOM 0 H THR A 32 -0.814 9.441 -2.018 1.00 0.00 H new ATOM 0 HA THR A 32 -1.393 8.718 0.783 1.00 0.00 H new ATOM 0 HB THR A 32 1.075 8.866 0.983 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.282 9.074 -1.003 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.661 6.872 -0.355 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.083 6.689 0.447 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.159 7.065 -1.291 1.00 0.00 H new ATOM 493 N ASP A 33 -0.427 10.955 1.783 1.00 0.00 N ATOM 494 CA ASP A 33 -0.149 12.271 2.340 1.00 0.00 C ATOM 495 C ASP A 33 0.980 12.949 1.563 1.00 0.00 C ATOM 496 O ASP A 33 0.910 14.147 1.310 1.00 0.00 O ATOM 497 CB ASP A 33 0.179 12.155 3.835 1.00 0.00 C ATOM 498 CG ASP A 33 1.452 11.351 4.099 1.00 0.00 C ATOM 499 OD1 ASP A 33 1.392 10.115 3.917 1.00 0.00 O ATOM 500 OD2 ASP A 33 2.462 11.986 4.471 1.00 0.00 O ATOM 0 H ASP A 33 -0.313 10.198 2.457 1.00 0.00 H new ATOM 0 HA ASP A 33 -1.037 12.896 2.243 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.291 13.154 4.257 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.657 11.683 4.351 1.00 0.00 H new ATOM 505 N SER A 34 2.004 12.180 1.173 1.00 0.00 N ATOM 506 CA SER A 34 3.111 12.652 0.357 1.00 0.00 C ATOM 507 C SER A 34 2.618 13.108 -1.017 1.00 0.00 C ATOM 508 O SER A 34 3.041 14.155 -1.501 1.00 0.00 O ATOM 509 CB SER A 34 4.159 11.544 0.223 1.00 0.00 C ATOM 510 OG SER A 34 4.558 11.103 1.504 1.00 0.00 O ATOM 0 H SER A 34 2.080 11.195 1.425 1.00 0.00 H new ATOM 0 HA SER A 34 3.569 13.513 0.844 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.749 10.710 -0.347 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.023 11.913 -0.330 1.00 0.00 H new ATOM 0 HG SER A 34 5.227 10.393 1.412 1.00 0.00 H new ATOM 516 N ARG A 35 1.723 12.329 -1.638 1.00 0.00 N ATOM 517 CA ARG A 35 1.120 12.655 -2.923 1.00 0.00 C ATOM 518 C ARG A 35 0.363 13.983 -2.839 1.00 0.00 C ATOM 519 O ARG A 35 0.568 14.860 -3.677 1.00 0.00 O ATOM 520 CB ARG A 35 0.204 11.500 -3.357 1.00 0.00 C ATOM 521 CG ARG A 35 -0.603 11.756 -4.638 1.00 0.00 C ATOM 522 CD ARG A 35 0.235 11.840 -5.918 1.00 0.00 C ATOM 523 NE ARG A 35 0.927 13.127 -6.053 1.00 0.00 N ATOM 524 CZ ARG A 35 1.721 13.453 -7.086 1.00 0.00 C ATOM 525 NH1 ARG A 35 1.908 12.599 -8.103 1.00 0.00 N ATOM 526 NH2 ARG A 35 2.337 14.642 -7.107 1.00 0.00 N ATOM 0 H ARG A 35 1.397 11.443 -1.251 1.00 0.00 H new ATOM 0 HA ARG A 35 1.898 12.779 -3.676 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.814 10.608 -3.502 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.491 11.283 -2.546 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.338 10.959 -4.753 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.158 12.687 -4.522 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.969 11.034 -5.921 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.411 11.686 -6.782 1.00 0.00 H new ATOM 0 HE ARG A 35 0.797 13.819 -5.315 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.445 11.690 -8.098 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.513 12.858 -8.882 1.00 0.00 H new ATOM 0 HH21 ARG A 35 2.203 15.299 -6.339 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.940 14.890 -7.891 1.00 0.00 H new ATOM 540 N CYS A 36 -0.508 14.137 -1.835 1.00 0.00 N ATOM 541 CA CYS A 36 -1.267 15.366 -1.647 1.00 0.00 C ATOM 542 C CYS A 36 -0.344 16.549 -1.360 1.00 0.00 C ATOM 543 O CYS A 36 -0.520 17.608 -1.951 1.00 0.00 O ATOM 544 CB CYS A 36 -2.314 15.199 -0.541 1.00 0.00 C ATOM 545 SG CYS A 36 -3.605 13.976 -0.877 1.00 0.00 S ATOM 0 H CYS A 36 -0.701 13.417 -1.139 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.794 15.579 -2.577 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.803 14.920 0.381 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.788 16.164 -0.363 1.00 0.00 H new ATOM 550 N LYS A 37 0.641 16.370 -0.473 1.00 0.00 N ATOM 551 CA LYS A 37 1.616 17.390 -0.105 1.00 0.00 C ATOM 552 C LYS A 37 2.418 17.858 -1.320 1.00 0.00 C ATOM 553 O LYS A 37 2.660 19.054 -1.463 1.00 0.00 O ATOM 554 CB LYS A 37 2.516 16.830 1.004 1.00 0.00 C ATOM 555 CG LYS A 37 3.604 17.820 1.438 1.00 0.00 C ATOM 556 CD LYS A 37 4.314 17.367 2.722 1.00 0.00 C ATOM 557 CE LYS A 37 4.874 15.940 2.658 1.00 0.00 C ATOM 558 NZ LYS A 37 5.759 15.739 1.498 1.00 0.00 N ATOM 0 H LYS A 37 0.782 15.487 0.019 1.00 0.00 H new ATOM 0 HA LYS A 37 1.101 18.273 0.272 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.903 16.569 1.867 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.985 15.910 0.656 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.336 17.928 0.638 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.158 18.802 1.597 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.130 18.057 2.936 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.614 17.434 3.555 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.425 15.727 3.574 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.049 15.230 2.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.193 14.795 1.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.205 15.816 0.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.505 16.463 1.501 1.00 0.00 H new ATOM 572 N ALA A 38 2.813 16.931 -2.201 1.00 0.00 N ATOM 573 CA ALA A 38 3.464 17.255 -3.464 1.00 0.00 C ATOM 574 C ALA A 38 2.566 18.133 -4.344 1.00 0.00 C ATOM 575 O ALA A 38 3.076 18.964 -5.095 1.00 0.00 O ATOM 576 CB ALA A 38 3.868 15.966 -4.184 1.00 0.00 C ATOM 0 H ALA A 38 2.686 15.930 -2.051 1.00 0.00 H new ATOM 0 HA ALA A 38 4.365 17.832 -3.256 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.354 16.213 -5.128 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.558 15.400 -3.558 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.980 15.365 -4.380 1.00 0.00 H new ATOM 582 N ARG A 39 1.240 17.976 -4.227 1.00 0.00 N ATOM 583 CA ARG A 39 0.249 18.785 -4.929 1.00 0.00 C ATOM 584 C ARG A 39 -0.306 19.895 -4.018 1.00 0.00 C ATOM 585 O ARG A 39 -1.357 20.459 -4.313 1.00 0.00 O ATOM 586 CB ARG A 39 -0.868 17.868 -5.457 1.00 0.00 C ATOM 587 CG ARG A 39 -0.301 16.840 -6.444 1.00 0.00 C ATOM 588 CD ARG A 39 -1.393 16.005 -7.117 1.00 0.00 C ATOM 589 NE ARG A 39 -2.027 15.055 -6.190 1.00 0.00 N ATOM 590 CZ ARG A 39 -3.009 14.210 -6.551 1.00 0.00 C ATOM 591 NH1 ARG A 39 -3.506 14.233 -7.796 1.00 0.00 N ATOM 592 NH2 ARG A 39 -3.504 13.331 -5.670 1.00 0.00 N ATOM 0 H ARG A 39 0.823 17.265 -3.626 1.00 0.00 H new ATOM 0 HA ARG A 39 0.722 19.283 -5.776 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.348 17.354 -4.624 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.636 18.466 -5.948 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.279 17.357 -7.209 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.386 16.177 -5.918 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.153 16.670 -7.527 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.962 15.457 -7.955 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.705 15.036 -5.222 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.139 14.896 -8.479 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.251 13.588 -8.060 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.136 13.300 -4.719 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.249 12.693 -5.950 1.00 0.00 H new ATOM 606 N GLN A 40 0.413 20.225 -2.933 1.00 0.00 N ATOM 607 CA GLN A 40 0.140 21.326 -2.017 1.00 0.00 C ATOM 608 C GLN A 40 -1.241 21.226 -1.353 1.00 0.00 C ATOM 609 O GLN A 40 -1.956 22.219 -1.239 1.00 0.00 O ATOM 610 CB GLN A 40 0.360 22.679 -2.719 1.00 0.00 C ATOM 611 CG GLN A 40 1.641 22.737 -3.568 1.00 0.00 C ATOM 612 CD GLN A 40 2.884 22.308 -2.790 1.00 0.00 C ATOM 613 OE1 GLN A 40 3.217 22.908 -1.772 1.00 0.00 O ATOM 614 NE2 GLN A 40 3.574 21.268 -3.264 1.00 0.00 N ATOM 0 H GLN A 40 1.244 19.698 -2.664 1.00 0.00 H new ATOM 0 HA GLN A 40 0.855 21.253 -1.198 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.498 22.890 -3.358 1.00 0.00 H new ATOM 0 HB3 GLN A 40 0.398 23.466 -1.966 1.00 0.00 H new ATOM 0 HG2 GLN A 40 1.523 22.094 -4.440 1.00 0.00 H new ATOM 0 HG3 GLN A 40 1.781 23.753 -3.938 1.00 0.00 H new ATOM 0 HE21 GLN A 40 3.265 20.795 -4.113 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.410 20.946 -2.777 1.00 0.00 H new ATOM 623 N LEU A 41 -1.600 20.016 -0.911 1.00 0.00 N ATOM 624 CA LEU A 41 -2.839 19.679 -0.220 1.00 0.00 C ATOM 625 C LEU A 41 -2.508 18.679 0.895 1.00 0.00 C ATOM 626 O LEU A 41 -1.343 18.333 1.087 1.00 0.00 O ATOM 627 CB LEU A 41 -3.829 19.071 -1.229 1.00 0.00 C ATOM 628 CG LEU A 41 -4.297 20.031 -2.337 1.00 0.00 C ATOM 629 CD1 LEU A 41 -5.081 19.248 -3.395 1.00 0.00 C ATOM 630 CD2 LEU A 41 -5.186 21.155 -1.793 1.00 0.00 C ATOM 0 H LEU A 41 -0.996 19.203 -1.035 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.298 20.566 0.218 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.363 18.202 -1.694 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.703 18.712 -0.686 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.406 20.485 -2.772 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.412 19.928 -4.180 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.441 18.479 -3.828 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.949 18.779 -2.931 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.491 21.806 -2.612 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.070 20.724 -1.323 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.630 21.735 -1.056 1.00 0.00 H new ATOM 642 N GLU A 42 -3.523 18.201 1.625 1.00 0.00 N ATOM 643 CA GLU A 42 -3.378 17.138 2.616 1.00 0.00 C ATOM 644 C GLU A 42 -4.441 16.068 2.382 1.00 0.00 C ATOM 645 O GLU A 42 -5.527 16.364 1.891 1.00 0.00 O ATOM 646 CB GLU A 42 -3.463 17.704 4.039 1.00 0.00 C ATOM 647 CG GLU A 42 -2.242 18.579 4.359 1.00 0.00 C ATOM 648 CD GLU A 42 -2.221 19.059 5.809 1.00 0.00 C ATOM 649 OE1 GLU A 42 -2.701 18.300 6.680 1.00 0.00 O ATOM 650 OE2 GLU A 42 -1.719 20.183 6.025 1.00 0.00 O ATOM 0 H GLU A 42 -4.478 18.549 1.540 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.395 16.681 2.505 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.374 18.292 4.146 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.526 16.886 4.756 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.332 18.014 4.155 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.236 19.443 3.695 1.00 0.00 H new ATOM 657 N LEU A 43 -4.112 14.819 2.729 1.00 0.00 N ATOM 658 CA LEU A 43 -4.954 13.655 2.497 1.00 0.00 C ATOM 659 C LEU A 43 -6.027 13.540 3.581 1.00 0.00 C ATOM 660 O LEU A 43 -5.732 13.706 4.763 1.00 0.00 O ATOM 661 CB LEU A 43 -4.064 12.401 2.503 1.00 0.00 C ATOM 662 CG LEU A 43 -4.790 11.101 2.114 1.00 0.00 C ATOM 663 CD1 LEU A 43 -4.969 11.013 0.595 1.00 0.00 C ATOM 664 CD2 LEU A 43 -3.987 9.888 2.596 1.00 0.00 C ATOM 0 H LEU A 43 -3.231 14.591 3.189 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.457 13.755 1.535 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.233 12.558 1.816 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.636 12.279 3.498 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.772 11.106 2.588 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.484 10.086 0.342 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.558 11.862 0.248 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.992 11.028 0.112 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.508 8.972 2.316 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.999 9.899 2.135 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.882 9.929 3.680 1.00 0.00 H new ATOM 676 N ASN A 44 -7.262 13.229 3.172 1.00 0.00 N ATOM 677 CA ASN A 44 -8.329 12.838 4.080 1.00 0.00 C ATOM 678 C ASN A 44 -8.234 11.322 4.209 1.00 0.00 C ATOM 679 O ASN A 44 -8.510 10.616 3.246 1.00 0.00 O ATOM 680 CB ASN A 44 -9.698 13.232 3.511 1.00 0.00 C ATOM 681 CG ASN A 44 -10.845 12.656 4.345 1.00 0.00 C ATOM 682 OD1 ASN A 44 -10.707 12.441 5.547 1.00 0.00 O ATOM 683 ND2 ASN A 44 -11.985 12.392 3.709 1.00 0.00 N ATOM 0 H ASN A 44 -7.544 13.244 2.192 1.00 0.00 H new ATOM 0 HA ASN A 44 -8.227 13.335 5.045 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -9.780 14.318 3.480 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -9.781 12.877 2.484 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -12.775 12.000 4.221 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -12.068 12.582 2.710 1.00 0.00 H new ATOM 690 N GLU A 45 -7.844 10.820 5.383 1.00 0.00 N ATOM 691 CA GLU A 45 -7.589 9.401 5.607 1.00 0.00 C ATOM 692 C GLU A 45 -8.832 8.524 5.402 1.00 0.00 C ATOM 693 O GLU A 45 -8.691 7.310 5.269 1.00 0.00 O ATOM 694 CB GLU A 45 -7.004 9.189 7.013 1.00 0.00 C ATOM 695 CG GLU A 45 -5.532 9.614 7.128 1.00 0.00 C ATOM 696 CD GLU A 45 -5.295 11.100 6.868 1.00 0.00 C ATOM 697 OE1 GLU A 45 -6.052 11.911 7.446 1.00 0.00 O ATOM 698 OE2 GLU A 45 -4.359 11.398 6.095 1.00 0.00 O ATOM 0 H GLU A 45 -7.696 11.396 6.212 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.865 9.086 4.855 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.595 9.753 7.734 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.093 8.136 7.281 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.170 9.368 8.126 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.940 9.033 6.421 1.00 0.00 H new ATOM 705 N ARG A 46 -10.039 9.109 5.381 1.00 0.00 N ATOM 706 CA ARG A 46 -11.278 8.357 5.247 1.00 0.00 C ATOM 707 C ARG A 46 -11.513 7.982 3.783 1.00 0.00 C ATOM 708 O ARG A 46 -11.649 6.803 3.466 1.00 0.00 O ATOM 709 CB ARG A 46 -12.452 9.167 5.816 1.00 0.00 C ATOM 710 CG ARG A 46 -12.255 9.674 7.256 1.00 0.00 C ATOM 711 CD ARG A 46 -12.080 8.558 8.294 1.00 0.00 C ATOM 712 NE ARG A 46 -10.735 7.972 8.246 1.00 0.00 N ATOM 713 CZ ARG A 46 -10.370 6.825 8.842 1.00 0.00 C ATOM 714 NH1 ARG A 46 -11.220 6.162 9.637 1.00 0.00 N ATOM 715 NH2 ARG A 46 -9.139 6.339 8.635 1.00 0.00 N ATOM 0 H ARG A 46 -10.175 10.117 5.457 1.00 0.00 H new ATOM 0 HA ARG A 46 -11.201 7.433 5.819 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -12.631 10.024 5.166 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.349 8.549 5.784 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -11.380 10.323 7.285 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -13.114 10.284 7.536 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -12.267 8.957 9.291 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -12.822 7.779 8.118 1.00 0.00 H new ATOM 0 HE ARG A 46 -10.022 8.475 7.719 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -12.159 6.527 9.797 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -10.928 5.292 10.083 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -8.488 6.839 8.029 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.852 5.469 9.083 1.00 0.00 H new ATOM 729 N THR A 47 -11.557 8.982 2.896 1.00 0.00 N ATOM 730 CA THR A 47 -11.842 8.796 1.476 1.00 0.00 C ATOM 731 C THR A 47 -10.565 8.544 0.669 1.00 0.00 C ATOM 732 O THR A 47 -10.631 7.980 -0.421 1.00 0.00 O ATOM 733 CB THR A 47 -12.569 10.035 0.934 1.00 0.00 C ATOM 734 OG1 THR A 47 -11.763 11.187 1.084 1.00 0.00 O ATOM 735 CG2 THR A 47 -13.909 10.254 1.643 1.00 0.00 C ATOM 0 H THR A 47 -11.393 9.956 3.152 1.00 0.00 H new ATOM 0 HA THR A 47 -12.477 7.916 1.370 1.00 0.00 H new ATOM 0 HB THR A 47 -12.763 9.862 -0.125 1.00 0.00 H new ATOM 0 HG1 THR A 47 -12.240 11.968 0.733 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.396 11.139 1.234 1.00 0.00 H new ATOM 0 HG22 THR A 47 -14.548 9.385 1.490 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.737 10.394 2.710 1.00 0.00 H new ATOM 743 N CYS A 48 -9.416 8.980 1.200 1.00 0.00 N ATOM 744 CA CYS A 48 -8.129 9.037 0.527 1.00 0.00 C ATOM 745 C CYS A 48 -8.207 9.913 -0.719 1.00 0.00 C ATOM 746 O CYS A 48 -7.811 9.512 -1.810 1.00 0.00 O ATOM 747 CB CYS A 48 -7.534 7.646 0.301 1.00 0.00 C ATOM 748 SG CYS A 48 -6.997 6.876 1.849 1.00 0.00 S ATOM 0 H CYS A 48 -9.365 9.318 2.161 1.00 0.00 H new ATOM 0 HA CYS A 48 -7.411 9.527 1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -8.275 7.009 -0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.686 7.721 -0.380 1.00 0.00 H new ATOM 753 N ARG A 49 -8.709 11.135 -0.513 1.00 0.00 N ATOM 754 CA ARG A 49 -8.751 12.215 -1.484 1.00 0.00 C ATOM 755 C ARG A 49 -7.998 13.402 -0.887 1.00 0.00 C ATOM 756 O ARG A 49 -7.914 13.528 0.334 1.00 0.00 O ATOM 757 CB ARG A 49 -10.206 12.594 -1.778 1.00 0.00 C ATOM 758 CG ARG A 49 -10.959 11.436 -2.447 1.00 0.00 C ATOM 759 CD ARG A 49 -12.432 11.787 -2.670 1.00 0.00 C ATOM 760 NE ARG A 49 -12.580 12.935 -3.573 1.00 0.00 N ATOM 761 CZ ARG A 49 -13.749 13.522 -3.877 1.00 0.00 C ATOM 762 NH1 ARG A 49 -14.901 13.063 -3.368 1.00 0.00 N ATOM 763 NH2 ARG A 49 -13.763 14.578 -4.701 1.00 0.00 N ATOM 0 H ARG A 49 -9.116 11.403 0.383 1.00 0.00 H new ATOM 0 HA ARG A 49 -8.288 11.911 -2.423 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.707 12.869 -0.850 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.232 13.470 -2.426 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.491 11.198 -3.402 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -10.885 10.544 -1.825 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -12.954 10.925 -3.087 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.903 12.012 -1.713 1.00 0.00 H new ATOM 0 HE ARG A 49 -11.735 13.314 -4.000 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -14.897 12.258 -2.741 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -15.782 13.519 -3.607 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -12.890 14.931 -5.093 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -14.647 15.029 -4.937 1.00 0.00 H new ATOM 777 N CYS A 50 -7.457 14.275 -1.744 1.00 0.00 N ATOM 778 CA CYS A 50 -6.704 15.439 -1.301 1.00 0.00 C ATOM 779 C CYS A 50 -7.658 16.613 -1.104 1.00 0.00 C ATOM 780 O CYS A 50 -8.558 16.827 -1.915 1.00 0.00 O ATOM 781 CB CYS A 50 -5.622 15.805 -2.319 1.00 0.00 C ATOM 782 SG CYS A 50 -4.395 14.530 -2.689 1.00 0.00 S ATOM 0 H CYS A 50 -7.532 14.190 -2.758 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.214 15.204 -0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -6.112 16.087 -3.251 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -5.097 16.688 -1.955 1.00 0.00 H new ATOM 787 N ASP A 51 -7.454 17.362 -0.016 1.00 0.00 N ATOM 788 CA ASP A 51 -8.265 18.503 0.375 1.00 0.00 C ATOM 789 C ASP A 51 -7.367 19.612 0.918 1.00 0.00 C ATOM 790 O ASP A 51 -6.244 19.356 1.353 1.00 0.00 O ATOM 791 CB ASP A 51 -9.295 18.070 1.428 1.00 0.00 C ATOM 792 CG ASP A 51 -8.631 17.593 2.720 1.00 0.00 C ATOM 793 OD1 ASP A 51 -8.346 16.379 2.801 1.00 0.00 O ATOM 794 OD2 ASP A 51 -8.420 18.452 3.604 1.00 0.00 O ATOM 0 H ASP A 51 -6.691 17.178 0.635 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.800 18.886 -0.494 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -9.959 18.905 1.649 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -9.913 17.270 1.022 1.00 0.00 H new ATOM 799 N LYS A 52 -7.875 20.847 0.901 1.00 0.00 N ATOM 800 CA LYS A 52 -7.191 21.988 1.484 1.00 0.00 C ATOM 801 C LYS A 52 -7.283 21.875 3.011 1.00 0.00 C ATOM 802 O LYS A 52 -8.376 21.638 3.527 1.00 0.00 O ATOM 803 CB LYS A 52 -7.839 23.288 0.992 1.00 0.00 C ATOM 804 CG LYS A 52 -7.636 23.493 -0.513 1.00 0.00 C ATOM 805 CD LYS A 52 -8.305 24.795 -0.962 1.00 0.00 C ATOM 806 CE LYS A 52 -8.101 25.014 -2.464 1.00 0.00 C ATOM 807 NZ LYS A 52 -8.744 26.259 -2.914 1.00 0.00 N ATOM 0 H LYS A 52 -8.775 21.077 0.480 1.00 0.00 H new ATOM 0 HA LYS A 52 -6.143 22.001 1.184 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -8.906 23.269 1.215 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -7.415 24.133 1.534 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.571 23.524 -0.743 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.056 22.651 -1.063 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -9.371 24.760 -0.735 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.888 25.635 -0.406 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -7.035 25.052 -2.687 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.513 24.169 -3.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -8.589 26.380 -3.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -9.765 26.211 -2.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.333 27.066 -2.403 1.00 0.00 H new ATOM 821 N PRO A 53 -6.172 22.030 3.750 1.00 0.00 N ATOM 822 CA PRO A 53 -6.154 21.903 5.200 1.00 0.00 C ATOM 823 C PRO A 53 -6.703 23.173 5.862 1.00 0.00 C ATOM 824 O PRO A 53 -5.950 23.970 6.420 1.00 0.00 O ATOM 825 CB PRO A 53 -4.687 21.635 5.544 1.00 0.00 C ATOM 826 CG PRO A 53 -3.934 22.416 4.467 1.00 0.00 C ATOM 827 CD PRO A 53 -4.826 22.234 3.238 1.00 0.00 C ATOM 0 HA PRO A 53 -6.792 21.100 5.569 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -4.437 21.985 6.546 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -4.452 20.571 5.510 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -3.820 23.467 4.733 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -2.932 22.018 4.303 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.783 23.110 2.591 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -4.501 21.381 2.642 1.00 0.00 H new