USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 488 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 SER OG : rot -37:sc= 0.0704 USER MOD Single : A 21 LYS NZ :NH3+ -144:sc= 0.331 (180deg=0.0108) USER MOD Single : A 24 ASN : amide:sc= 0.066 K(o=0.066,f=-3.1!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -82:sc= 0.305 USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.0026) USER MOD Single : A 36 MET CE :methyl 156:sc= 0 (180deg=-0.71) USER MOD Single : A 37 THR OG1 : rot 95:sc= 0.842 USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ -170:sc= -0.01 (180deg=-0.122) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.299 USER MOD Single : A 51 MET CE :methyl -165:sc= -0.0572 (180deg=-0.34) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 64 ASN : amide:sc= 0.253 K(o=0.25,f=-0.94) USER MOD Single : A 65 TYR OH : rot -12:sc= 0.291 USER MOD Single : A 70 GLN :FLIP amide:sc= -0.0378 F(o=-0.64,f=-0.038) USER MOD Single : A 71 HIS : no HD1:sc= -0.114 K(o=-0.11,f=-0.68) USER MOD Single : A 72 MET CE :methyl -179:sc= 0 (180deg=-0.00182) USER MOD Single : A 73 THR OG1 : rot -73:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 110 N SER A 8 0.793 17.384 0.491 1.00 0.00 N ATOM 111 CA SER A 8 -0.383 17.067 -0.309 1.00 0.00 C ATOM 112 C SER A 8 -0.196 15.711 -0.975 1.00 0.00 C ATOM 113 O SER A 8 0.682 14.952 -0.566 1.00 0.00 O ATOM 114 CB SER A 8 -0.584 18.174 -1.360 1.00 0.00 C ATOM 115 OG SER A 8 0.544 18.278 -2.218 1.00 0.00 O ATOM 0 HA SER A 8 -1.269 17.016 0.324 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.475 17.961 -1.951 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.753 19.128 -0.860 1.00 0.00 H new ATOM 0 HG SER A 8 1.363 18.131 -1.701 1.00 0.00 H new ATOM 121 N GLU A 9 -0.982 15.429 -2.028 1.00 0.00 N ATOM 122 CA GLU A 9 -0.875 14.175 -2.786 1.00 0.00 C ATOM 123 C GLU A 9 0.399 14.142 -3.636 1.00 0.00 C ATOM 124 O GLU A 9 0.826 13.077 -4.078 1.00 0.00 O ATOM 125 CB GLU A 9 -2.110 13.925 -3.675 1.00 0.00 C ATOM 126 CG GLU A 9 -2.337 14.923 -4.817 1.00 0.00 C ATOM 127 CD GLU A 9 -3.117 16.148 -4.395 1.00 0.00 C ATOM 128 OE1 GLU A 9 -2.499 17.128 -3.949 1.00 0.00 O ATOM 129 OE2 GLU A 9 -4.359 16.126 -4.494 1.00 0.00 O ATOM 0 H GLU A 9 -1.704 16.061 -2.374 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.825 13.373 -2.049 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.026 12.927 -4.104 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.995 13.925 -3.039 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.371 15.235 -5.215 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.869 14.423 -5.627 1.00 0.00 H new ATOM 136 N GLU A 10 1.009 15.317 -3.835 1.00 0.00 N ATOM 137 CA GLU A 10 2.289 15.438 -4.523 1.00 0.00 C ATOM 138 C GLU A 10 3.437 14.903 -3.658 1.00 0.00 C ATOM 139 O GLU A 10 4.442 14.431 -4.177 1.00 0.00 O ATOM 140 CB GLU A 10 2.550 16.893 -4.904 1.00 0.00 C ATOM 141 CG GLU A 10 1.521 17.460 -5.866 1.00 0.00 C ATOM 142 CD GLU A 10 1.710 18.936 -6.101 1.00 0.00 C ATOM 143 OE1 GLU A 10 1.208 19.733 -5.294 1.00 0.00 O ATOM 144 OE2 GLU A 10 2.363 19.313 -7.091 1.00 0.00 O ATOM 0 H GLU A 10 0.624 16.208 -3.521 1.00 0.00 H new ATOM 0 HA GLU A 10 2.241 14.836 -5.431 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.564 17.501 -3.999 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.539 16.971 -5.355 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.586 16.932 -6.817 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.521 17.282 -5.471 1.00 0.00 H new ATOM 151 N GLU A 11 3.260 14.962 -2.336 1.00 0.00 N ATOM 152 CA GLU A 11 4.209 14.365 -1.403 1.00 0.00 C ATOM 153 C GLU A 11 3.890 12.881 -1.204 1.00 0.00 C ATOM 154 O GLU A 11 4.778 12.071 -0.927 1.00 0.00 O ATOM 155 CB GLU A 11 4.185 15.095 -0.066 1.00 0.00 C ATOM 156 CG GLU A 11 5.324 14.690 0.848 1.00 0.00 C ATOM 157 CD GLU A 11 5.215 15.315 2.199 1.00 0.00 C ATOM 158 OE1 GLU A 11 5.461 16.527 2.304 1.00 0.00 O ATOM 159 OE2 GLU A 11 4.877 14.596 3.152 1.00 0.00 O ATOM 0 H GLU A 11 2.465 15.419 -1.890 1.00 0.00 H new ATOM 0 HA GLU A 11 5.210 14.458 -1.824 1.00 0.00 H new ATOM 0 HB2 GLU A 11 4.233 16.169 -0.244 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.237 14.896 0.434 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.336 13.605 0.952 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.272 14.977 0.393 1.00 0.00 H new ATOM 166 N ILE A 12 2.608 12.530 -1.385 1.00 0.00 N ATOM 167 CA ILE A 12 2.146 11.135 -1.317 1.00 0.00 C ATOM 168 C ILE A 12 2.692 10.336 -2.520 1.00 0.00 C ATOM 169 O ILE A 12 2.771 9.128 -2.464 1.00 0.00 O ATOM 170 CB ILE A 12 0.584 11.026 -1.220 1.00 0.00 C ATOM 171 CG1 ILE A 12 0.018 11.936 -0.110 1.00 0.00 C ATOM 172 CG2 ILE A 12 0.124 9.590 -0.959 1.00 0.00 C ATOM 173 CD1 ILE A 12 0.603 11.717 1.277 1.00 0.00 C ATOM 0 H ILE A 12 1.866 13.201 -1.582 1.00 0.00 H new ATOM 0 HA ILE A 12 2.541 10.700 -0.399 1.00 0.00 H new ATOM 0 HB ILE A 12 0.201 11.352 -2.187 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.184 12.975 -0.396 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.061 11.788 -0.058 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.964 9.562 -0.899 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.460 8.947 -1.773 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.548 9.237 -0.019 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.137 12.406 1.981 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.414 10.691 1.594 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.678 11.896 1.251 1.00 0.00 H new ATOM 185 N ARG A 13 3.060 11.036 -3.604 1.00 0.00 N ATOM 186 CA ARG A 13 3.814 10.443 -4.730 1.00 0.00 C ATOM 187 C ARG A 13 5.136 9.800 -4.269 1.00 0.00 C ATOM 188 O ARG A 13 5.496 8.715 -4.722 1.00 0.00 O ATOM 189 CB ARG A 13 4.120 11.513 -5.777 1.00 0.00 C ATOM 190 CG ARG A 13 2.902 11.991 -6.543 1.00 0.00 C ATOM 191 CD ARG A 13 3.160 13.269 -7.324 1.00 0.00 C ATOM 192 NE ARG A 13 4.310 13.185 -8.227 1.00 0.00 N ATOM 193 CZ ARG A 13 4.319 13.641 -9.483 1.00 0.00 C ATOM 194 NH1 ARG A 13 3.191 14.029 -10.079 1.00 0.00 N ATOM 195 NH2 ARG A 13 5.455 13.673 -10.159 1.00 0.00 N ATOM 0 H ARG A 13 2.846 12.026 -3.729 1.00 0.00 H new ATOM 0 HA ARG A 13 3.187 9.661 -5.159 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.585 12.367 -5.284 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.849 11.117 -6.484 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.582 11.209 -7.231 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.082 12.157 -5.845 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.271 13.515 -7.904 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.319 14.087 -6.622 1.00 0.00 H new ATOM 0 HE ARG A 13 5.162 12.749 -7.873 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.305 13.980 -9.576 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.214 14.375 -11.038 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.318 13.351 -9.721 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.468 14.020 -11.118 1.00 0.00 H new ATOM 209 N GLU A 14 5.845 10.478 -3.358 1.00 0.00 N ATOM 210 CA GLU A 14 7.102 9.974 -2.803 1.00 0.00 C ATOM 211 C GLU A 14 6.845 8.964 -1.679 1.00 0.00 C ATOM 212 O GLU A 14 7.583 7.990 -1.542 1.00 0.00 O ATOM 213 CB GLU A 14 7.956 11.136 -2.286 1.00 0.00 C ATOM 214 CG GLU A 14 9.352 10.717 -1.857 1.00 0.00 C ATOM 215 CD GLU A 14 10.116 11.825 -1.188 1.00 0.00 C ATOM 216 OE1 GLU A 14 10.682 12.663 -1.899 1.00 0.00 O ATOM 217 OE2 GLU A 14 10.183 11.841 0.055 1.00 0.00 O ATOM 0 H GLU A 14 5.563 11.386 -2.988 1.00 0.00 H new ATOM 0 HA GLU A 14 7.642 9.463 -3.600 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.036 11.893 -3.066 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.449 11.601 -1.441 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.278 9.870 -1.175 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.908 10.375 -2.730 1.00 0.00 H new ATOM 224 N ALA A 15 5.779 9.194 -0.893 1.00 0.00 N ATOM 225 CA ALA A 15 5.376 8.280 0.185 1.00 0.00 C ATOM 226 C ALA A 15 4.869 6.950 -0.374 1.00 0.00 C ATOM 227 O ALA A 15 4.963 5.914 0.279 1.00 0.00 O ATOM 228 CB ALA A 15 4.312 8.928 1.057 1.00 0.00 C ATOM 0 H ALA A 15 5.178 10.013 -0.987 1.00 0.00 H new ATOM 0 HA ALA A 15 6.255 8.073 0.795 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.023 8.239 1.851 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.709 9.843 1.497 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.439 9.167 0.449 1.00 0.00 H new ATOM 234 N PHE A 16 4.357 6.995 -1.601 1.00 0.00 N ATOM 235 CA PHE A 16 3.946 5.814 -2.340 1.00 0.00 C ATOM 236 C PHE A 16 5.166 4.997 -2.748 1.00 0.00 C ATOM 237 O PHE A 16 5.110 3.792 -2.787 1.00 0.00 O ATOM 238 CB PHE A 16 3.149 6.235 -3.585 1.00 0.00 C ATOM 239 CG PHE A 16 2.571 5.104 -4.383 1.00 0.00 C ATOM 240 CD1 PHE A 16 1.449 4.439 -3.938 1.00 0.00 C ATOM 241 CD2 PHE A 16 3.148 4.711 -5.581 1.00 0.00 C ATOM 242 CE1 PHE A 16 0.910 3.406 -4.663 1.00 0.00 C ATOM 243 CE2 PHE A 16 2.612 3.673 -6.309 1.00 0.00 C ATOM 244 CZ PHE A 16 1.490 3.021 -5.847 1.00 0.00 C ATOM 0 H PHE A 16 4.216 7.866 -2.113 1.00 0.00 H new ATOM 0 HA PHE A 16 3.313 5.197 -1.703 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.337 6.891 -3.273 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.800 6.821 -4.233 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.988 4.735 -3.007 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.026 5.224 -5.946 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.029 2.895 -4.302 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.070 3.371 -7.239 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.066 2.207 -6.416 1.00 0.00 H new ATOM 254 N ARG A 17 6.274 5.685 -3.011 1.00 0.00 N ATOM 255 CA ARG A 17 7.511 5.058 -3.466 1.00 0.00 C ATOM 256 C ARG A 17 8.322 4.428 -2.327 1.00 0.00 C ATOM 257 O ARG A 17 9.248 3.664 -2.584 1.00 0.00 O ATOM 258 CB ARG A 17 8.353 6.073 -4.213 1.00 0.00 C ATOM 259 CG ARG A 17 7.785 6.398 -5.577 1.00 0.00 C ATOM 260 CD ARG A 17 8.716 7.292 -6.342 1.00 0.00 C ATOM 261 NE ARG A 17 8.441 8.708 -6.097 1.00 0.00 N ATOM 262 CZ ARG A 17 9.375 9.633 -5.872 1.00 0.00 C ATOM 263 NH1 ARG A 17 10.645 9.292 -5.674 1.00 0.00 N ATOM 264 NH2 ARG A 17 9.021 10.908 -5.801 1.00 0.00 N ATOM 0 H ARG A 17 6.339 6.698 -2.914 1.00 0.00 H new ATOM 0 HA ARG A 17 7.230 4.242 -4.132 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.423 6.987 -3.624 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.366 5.688 -4.326 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.617 5.477 -6.135 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.816 6.884 -5.466 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.745 7.069 -6.061 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.624 7.084 -7.408 1.00 0.00 H new ATOM 0 HE ARG A 17 7.466 9.009 -6.098 1.00 0.00 H new ATOM 0 HH11 ARG A 17 10.918 8.309 -5.693 1.00 0.00 H new ATOM 0 HH12 ARG A 17 11.346 10.013 -5.503 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.043 11.173 -5.918 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.727 11.624 -5.629 1.00 0.00 H new ATOM 278 N VAL A 18 8.006 4.765 -1.073 1.00 0.00 N ATOM 279 CA VAL A 18 8.617 4.076 0.078 1.00 0.00 C ATOM 280 C VAL A 18 7.944 2.727 0.255 1.00 0.00 C ATOM 281 O VAL A 18 8.576 1.753 0.646 1.00 0.00 O ATOM 282 CB VAL A 18 8.474 4.817 1.434 1.00 0.00 C ATOM 283 CG1 VAL A 18 9.692 4.588 2.316 1.00 0.00 C ATOM 284 CG2 VAL A 18 8.203 6.284 1.259 1.00 0.00 C ATOM 0 H VAL A 18 7.342 5.499 -0.826 1.00 0.00 H new ATOM 0 HA VAL A 18 9.680 4.013 -0.156 1.00 0.00 H new ATOM 0 HB VAL A 18 7.604 4.392 1.935 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.563 5.119 3.259 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.804 3.522 2.512 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.583 4.959 1.809 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.111 6.756 2.237 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.025 6.743 0.710 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.275 6.419 0.703 1.00 0.00 H new ATOM 294 N PHE A 19 6.651 2.691 -0.044 1.00 0.00 N ATOM 295 CA PHE A 19 5.861 1.504 0.169 1.00 0.00 C ATOM 296 C PHE A 19 5.912 0.568 -1.048 1.00 0.00 C ATOM 297 O PHE A 19 6.078 -0.646 -0.904 1.00 0.00 O ATOM 298 CB PHE A 19 4.416 1.877 0.519 1.00 0.00 C ATOM 299 CG PHE A 19 4.232 2.325 1.945 1.00 0.00 C ATOM 300 CD1 PHE A 19 4.582 3.602 2.348 1.00 0.00 C ATOM 301 CD2 PHE A 19 3.711 1.456 2.887 1.00 0.00 C ATOM 302 CE1 PHE A 19 4.413 4.005 3.655 1.00 0.00 C ATOM 303 CE2 PHE A 19 3.540 1.852 4.198 1.00 0.00 C ATOM 304 CZ PHE A 19 3.894 3.129 4.583 1.00 0.00 C ATOM 0 H PHE A 19 6.134 3.478 -0.436 1.00 0.00 H new ATOM 0 HA PHE A 19 6.289 0.962 1.012 1.00 0.00 H new ATOM 0 HB2 PHE A 19 4.085 2.673 -0.148 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.773 1.017 0.332 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.994 4.293 1.627 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.434 0.454 2.593 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.687 5.007 3.951 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.130 1.163 4.922 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.765 3.441 5.609 1.00 0.00 H new ATOM 314 N ASP A 20 5.774 1.154 -2.240 1.00 0.00 N ATOM 315 CA ASP A 20 5.905 0.432 -3.500 1.00 0.00 C ATOM 316 C ASP A 20 7.384 0.362 -3.876 1.00 0.00 C ATOM 317 O ASP A 20 7.985 1.365 -4.269 1.00 0.00 O ATOM 318 CB ASP A 20 5.108 1.121 -4.640 1.00 0.00 C ATOM 319 CG ASP A 20 4.907 0.228 -5.868 1.00 0.00 C ATOM 320 OD1 ASP A 20 5.747 -0.628 -6.145 1.00 0.00 O ATOM 321 OD2 ASP A 20 3.877 0.330 -6.543 1.00 0.00 O ATOM 0 H ASP A 20 5.568 2.146 -2.355 1.00 0.00 H new ATOM 0 HA ASP A 20 5.496 -0.570 -3.369 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.134 1.426 -4.259 1.00 0.00 H new ATOM 0 HB3 ASP A 20 5.631 2.029 -4.942 1.00 0.00 H new ATOM 326 N LYS A 21 7.954 -0.826 -3.734 1.00 0.00 N ATOM 327 CA LYS A 21 9.359 -1.061 -4.057 1.00 0.00 C ATOM 328 C LYS A 21 9.606 -1.201 -5.561 1.00 0.00 C ATOM 329 O LYS A 21 10.649 -0.771 -6.062 1.00 0.00 O ATOM 330 CB LYS A 21 9.882 -2.298 -3.315 1.00 0.00 C ATOM 331 CG LYS A 21 9.886 -2.141 -1.801 1.00 0.00 C ATOM 332 CD LYS A 21 10.676 -0.914 -1.374 1.00 0.00 C ATOM 333 CE LYS A 21 10.670 -0.744 0.127 1.00 0.00 C ATOM 334 NZ LYS A 21 11.323 0.520 0.538 1.00 0.00 N ATOM 0 H LYS A 21 7.461 -1.652 -3.394 1.00 0.00 H new ATOM 0 HA LYS A 21 9.908 -0.180 -3.725 1.00 0.00 H new ATOM 0 HB2 LYS A 21 9.268 -3.158 -3.582 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.896 -2.513 -3.653 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.861 -2.060 -1.439 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.317 -3.031 -1.342 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.704 -1.001 -1.727 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.252 -0.026 -1.843 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.643 -0.758 0.491 1.00 0.00 H new ATOM 0 HE3 LYS A 21 11.183 -1.586 0.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.840 0.370 1.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.988 0.824 -0.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.600 1.255 0.677 1.00 0.00 H new ATOM 348 N ASP A 22 8.643 -1.771 -6.273 1.00 0.00 N ATOM 349 CA ASP A 22 8.831 -2.131 -7.684 1.00 0.00 C ATOM 350 C ASP A 22 8.407 -1.015 -8.657 1.00 0.00 C ATOM 351 O ASP A 22 8.754 -1.063 -9.837 1.00 0.00 O ATOM 352 CB ASP A 22 8.056 -3.422 -7.992 1.00 0.00 C ATOM 353 CG ASP A 22 6.616 -3.381 -7.512 1.00 0.00 C ATOM 354 OD1 ASP A 22 5.788 -2.732 -8.146 1.00 0.00 O ATOM 355 OD2 ASP A 22 6.302 -3.974 -6.482 1.00 0.00 O ATOM 0 H ASP A 22 7.720 -1.997 -5.902 1.00 0.00 H new ATOM 0 HA ASP A 22 9.900 -2.284 -7.836 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.069 -3.599 -9.067 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.565 -4.265 -7.524 1.00 0.00 H new ATOM 360 N GLY A 23 7.705 -0.004 -8.132 1.00 0.00 N ATOM 361 CA GLY A 23 7.267 1.148 -8.911 1.00 0.00 C ATOM 362 C GLY A 23 6.309 0.816 -10.056 1.00 0.00 C ATOM 363 O GLY A 23 6.509 1.302 -11.173 1.00 0.00 O ATOM 0 H GLY A 23 7.427 0.033 -7.151 1.00 0.00 H new ATOM 0 HA2 GLY A 23 6.781 1.858 -8.242 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.145 1.647 -9.322 1.00 0.00 H new ATOM 367 N ASN A 24 5.284 -0.006 -9.803 1.00 0.00 N ATOM 368 CA ASN A 24 4.318 -0.361 -10.859 1.00 0.00 C ATOM 369 C ASN A 24 3.029 0.461 -10.754 1.00 0.00 C ATOM 370 O ASN A 24 2.233 0.493 -11.695 1.00 0.00 O ATOM 371 CB ASN A 24 3.989 -1.877 -10.881 1.00 0.00 C ATOM 372 CG ASN A 24 3.128 -2.380 -9.719 1.00 0.00 C ATOM 373 OD1 ASN A 24 3.209 -1.884 -8.597 1.00 0.00 O ATOM 374 ND2 ASN A 24 2.308 -3.380 -9.979 1.00 0.00 N ATOM 0 H ASN A 24 5.100 -0.433 -8.895 1.00 0.00 H new ATOM 0 HA ASN A 24 4.806 -0.116 -11.803 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.478 -2.107 -11.816 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.926 -2.435 -10.885 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.719 -3.762 -9.239 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.263 -3.771 -10.920 1.00 0.00 H new ATOM 381 N GLY A 25 2.829 1.122 -9.615 1.00 0.00 N ATOM 382 CA GLY A 25 1.621 1.897 -9.408 1.00 0.00 C ATOM 383 C GLY A 25 0.592 1.167 -8.567 1.00 0.00 C ATOM 384 O GLY A 25 -0.547 1.609 -8.458 1.00 0.00 O ATOM 0 H GLY A 25 3.484 1.133 -8.833 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.878 2.839 -8.923 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.184 2.145 -10.375 1.00 0.00 H new ATOM 388 N TYR A 26 1.013 0.050 -7.968 1.00 0.00 N ATOM 389 CA TYR A 26 0.168 -0.763 -7.099 1.00 0.00 C ATOM 390 C TYR A 26 0.968 -1.275 -5.907 1.00 0.00 C ATOM 391 O TYR A 26 2.047 -1.839 -6.075 1.00 0.00 O ATOM 392 CB TYR A 26 -0.385 -1.993 -7.836 1.00 0.00 C ATOM 393 CG TYR A 26 -1.409 -1.726 -8.910 1.00 0.00 C ATOM 394 CD1 TYR A 26 -2.628 -1.135 -8.609 1.00 0.00 C ATOM 395 CD2 TYR A 26 -1.171 -2.112 -10.222 1.00 0.00 C ATOM 396 CE1 TYR A 26 -3.570 -0.934 -9.583 1.00 0.00 C ATOM 397 CE2 TYR A 26 -2.122 -1.919 -11.202 1.00 0.00 C ATOM 398 CZ TYR A 26 -3.318 -1.326 -10.876 1.00 0.00 C ATOM 399 OH TYR A 26 -4.276 -1.137 -11.841 1.00 0.00 O ATOM 0 H TYR A 26 1.959 -0.316 -8.076 1.00 0.00 H new ATOM 0 HA TYR A 26 -0.653 -0.124 -6.776 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.452 -2.526 -8.287 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.829 -2.662 -7.099 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.837 -0.830 -7.594 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.227 -2.570 -10.479 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.512 -0.467 -9.335 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -1.928 -2.231 -12.218 1.00 0.00 H new ATOM 0 HH TYR A 26 -3.943 -1.466 -12.702 1.00 0.00 H new ATOM 409 N ILE A 27 0.430 -1.101 -4.718 1.00 0.00 N ATOM 410 CA ILE A 27 0.974 -1.725 -3.530 1.00 0.00 C ATOM 411 C ILE A 27 0.205 -3.010 -3.274 1.00 0.00 C ATOM 412 O ILE A 27 -0.967 -2.985 -2.893 1.00 0.00 O ATOM 413 CB ILE A 27 0.901 -0.796 -2.284 1.00 0.00 C ATOM 414 CG1 ILE A 27 1.632 0.520 -2.564 1.00 0.00 C ATOM 415 CG2 ILE A 27 1.500 -1.486 -1.051 1.00 0.00 C ATOM 416 CD1 ILE A 27 1.425 1.578 -1.503 1.00 0.00 C ATOM 0 H ILE A 27 -0.394 -0.525 -4.548 1.00 0.00 H new ATOM 0 HA ILE A 27 2.031 -1.932 -3.699 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.147 -0.581 -2.077 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.699 0.318 -2.657 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.297 0.913 -3.524 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.437 -0.817 -0.193 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.945 -2.400 -0.840 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.544 -1.732 -1.243 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.975 2.479 -1.775 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.363 1.811 -1.424 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.787 1.207 -0.544 1.00 0.00 H new ATOM 428 N SER A 28 0.860 -4.128 -3.531 1.00 0.00 N ATOM 429 CA SER A 28 0.274 -5.428 -3.295 1.00 0.00 C ATOM 430 C SER A 28 0.465 -5.841 -1.832 1.00 0.00 C ATOM 431 O SER A 28 1.109 -5.131 -1.046 1.00 0.00 O ATOM 432 CB SER A 28 0.901 -6.463 -4.241 1.00 0.00 C ATOM 433 OG SER A 28 2.302 -6.559 -4.043 1.00 0.00 O ATOM 0 H SER A 28 1.808 -4.157 -3.907 1.00 0.00 H new ATOM 0 HA SER A 28 -0.796 -5.378 -3.495 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.440 -7.437 -4.075 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.696 -6.185 -5.275 1.00 0.00 H new ATOM 0 HG SER A 28 2.752 -5.842 -4.537 1.00 0.00 H new ATOM 439 N ALA A 29 -0.082 -7.001 -1.483 1.00 0.00 N ATOM 440 CA ALA A 29 0.038 -7.557 -0.142 1.00 0.00 C ATOM 441 C ALA A 29 1.463 -8.038 0.146 1.00 0.00 C ATOM 442 O ALA A 29 1.844 -8.155 1.294 1.00 0.00 O ATOM 443 CB ALA A 29 -0.955 -8.692 0.064 1.00 0.00 C ATOM 0 H ALA A 29 -0.622 -7.582 -2.124 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.193 -6.758 0.562 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.847 -9.092 1.072 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.969 -8.317 -0.071 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.761 -9.482 -0.662 1.00 0.00 H new ATOM 449 N ALA A 30 2.243 -8.309 -0.903 1.00 0.00 N ATOM 450 CA ALA A 30 3.646 -8.681 -0.749 1.00 0.00 C ATOM 451 C ALA A 30 4.500 -7.459 -0.379 1.00 0.00 C ATOM 452 O ALA A 30 5.422 -7.563 0.432 1.00 0.00 O ATOM 453 CB ALA A 30 4.160 -9.320 -2.028 1.00 0.00 C ATOM 0 H ALA A 30 1.922 -8.277 -1.871 1.00 0.00 H new ATOM 0 HA ALA A 30 3.723 -9.405 0.063 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.208 -9.594 -1.902 1.00 0.00 H new ATOM 0 HB2 ALA A 30 3.576 -10.213 -2.249 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.066 -8.612 -2.852 1.00 0.00 H new ATOM 459 N GLU A 31 4.140 -6.302 -0.950 1.00 0.00 N ATOM 460 CA GLU A 31 4.880 -5.051 -0.757 1.00 0.00 C ATOM 461 C GLU A 31 4.641 -4.458 0.626 1.00 0.00 C ATOM 462 O GLU A 31 5.594 -4.060 1.294 1.00 0.00 O ATOM 463 CB GLU A 31 4.486 -4.037 -1.828 1.00 0.00 C ATOM 464 CG GLU A 31 4.814 -4.490 -3.231 1.00 0.00 C ATOM 465 CD GLU A 31 4.219 -3.589 -4.281 1.00 0.00 C ATOM 466 OE1 GLU A 31 4.440 -2.386 -4.233 1.00 0.00 O ATOM 467 OE2 GLU A 31 3.554 -4.088 -5.207 1.00 0.00 O ATOM 0 H GLU A 31 3.327 -6.208 -1.559 1.00 0.00 H new ATOM 0 HA GLU A 31 5.942 -5.282 -0.843 1.00 0.00 H new ATOM 0 HB2 GLU A 31 3.416 -3.842 -1.758 1.00 0.00 H new ATOM 0 HB3 GLU A 31 4.995 -3.094 -1.630 1.00 0.00 H new ATOM 0 HG2 GLU A 31 5.896 -4.522 -3.355 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.446 -5.506 -3.377 1.00 0.00 H new ATOM 474 N LEU A 32 3.370 -4.441 1.063 1.00 0.00 N ATOM 475 CA LEU A 32 3.006 -3.916 2.384 1.00 0.00 C ATOM 476 C LEU A 32 3.516 -4.837 3.498 1.00 0.00 C ATOM 477 O LEU A 32 3.883 -4.373 4.572 1.00 0.00 O ATOM 478 CB LEU A 32 1.485 -3.738 2.504 1.00 0.00 C ATOM 479 CG LEU A 32 1.015 -2.994 3.763 1.00 0.00 C ATOM 480 CD1 LEU A 32 1.368 -1.518 3.676 1.00 0.00 C ATOM 481 CD2 LEU A 32 -0.475 -3.173 3.981 1.00 0.00 C ATOM 0 H LEU A 32 2.580 -4.786 0.518 1.00 0.00 H new ATOM 0 HA LEU A 32 3.480 -2.941 2.494 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.127 -3.199 1.627 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.017 -4.722 2.486 1.00 0.00 H new ATOM 0 HG LEU A 32 1.534 -3.425 4.619 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.027 -1.009 4.577 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.448 -1.407 3.584 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.882 -1.078 2.805 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.778 -2.635 4.879 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.018 -2.780 3.122 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.701 -4.233 4.099 1.00 0.00 H new ATOM 493 N ARG A 33 3.579 -6.139 3.205 1.00 0.00 N ATOM 494 CA ARG A 33 4.105 -7.145 4.133 1.00 0.00 C ATOM 495 C ARG A 33 5.600 -6.937 4.384 1.00 0.00 C ATOM 496 O ARG A 33 6.092 -7.146 5.492 1.00 0.00 O ATOM 497 CB ARG A 33 3.890 -8.524 3.523 1.00 0.00 C ATOM 498 CG ARG A 33 4.009 -9.685 4.477 1.00 0.00 C ATOM 499 CD ARG A 33 3.946 -10.989 3.705 1.00 0.00 C ATOM 500 NE ARG A 33 3.934 -12.164 4.575 1.00 0.00 N ATOM 501 CZ ARG A 33 5.017 -12.837 4.965 1.00 0.00 C ATOM 502 NH1 ARG A 33 6.236 -12.431 4.624 1.00 0.00 N ATOM 503 NH2 ARG A 33 4.869 -13.928 5.703 1.00 0.00 N ATOM 0 H ARG A 33 3.266 -6.526 2.315 1.00 0.00 H new ATOM 0 HA ARG A 33 3.582 -7.054 5.085 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.899 -8.550 3.069 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.613 -8.662 2.719 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.948 -9.622 5.027 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.206 -9.648 5.213 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.051 -10.994 3.083 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.802 -11.049 3.033 1.00 0.00 H new ATOM 0 HE ARG A 33 3.028 -12.494 4.909 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.354 -11.592 4.055 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.054 -12.958 4.931 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.935 -14.243 5.966 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.689 -14.452 6.008 1.00 0.00 H new ATOM 517 N HIS A 34 6.300 -6.480 3.346 1.00 0.00 N ATOM 518 CA HIS A 34 7.741 -6.329 3.383 1.00 0.00 C ATOM 519 C HIS A 34 8.115 -5.049 4.135 1.00 0.00 C ATOM 520 O HIS A 34 9.034 -5.060 4.950 1.00 0.00 O ATOM 521 CB HIS A 34 8.292 -6.290 1.947 1.00 0.00 C ATOM 522 CG HIS A 34 9.697 -6.804 1.797 1.00 0.00 C ATOM 523 ND1 HIS A 34 10.023 -7.847 0.959 1.00 0.00 N ATOM 524 CD2 HIS A 34 10.863 -6.400 2.353 1.00 0.00 C ATOM 525 CE1 HIS A 34 11.322 -8.061 1.007 1.00 0.00 C ATOM 526 NE2 HIS A 34 11.856 -7.196 1.844 1.00 0.00 N ATOM 0 H HIS A 34 5.877 -6.206 2.459 1.00 0.00 H new ATOM 0 HA HIS A 34 8.180 -7.178 3.907 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.635 -6.876 1.305 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.256 -5.262 1.587 1.00 0.00 H new ATOM 0 HD2 HIS A 34 10.988 -5.598 3.066 1.00 0.00 H new ATOM 0 HE1 HIS A 34 11.858 -8.818 0.454 1.00 0.00 H new ATOM 0 HE2 HIS A 34 12.847 -7.129 2.076 1.00 0.00 H new ATOM 535 N VAL A 35 7.370 -3.968 3.876 1.00 0.00 N ATOM 536 CA VAL A 35 7.691 -2.656 4.443 1.00 0.00 C ATOM 537 C VAL A 35 7.291 -2.531 5.916 1.00 0.00 C ATOM 538 O VAL A 35 7.997 -1.872 6.668 1.00 0.00 O ATOM 539 CB VAL A 35 7.092 -1.475 3.626 1.00 0.00 C ATOM 540 CG1 VAL A 35 7.700 -1.418 2.236 1.00 0.00 C ATOM 541 CG2 VAL A 35 5.574 -1.548 3.530 1.00 0.00 C ATOM 0 H VAL A 35 6.543 -3.977 3.279 1.00 0.00 H new ATOM 0 HA VAL A 35 8.777 -2.587 4.381 1.00 0.00 H new ATOM 0 HB VAL A 35 7.343 -0.561 4.165 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.266 -0.585 1.683 1.00 0.00 H new ATOM 0 HG12 VAL A 35 8.778 -1.279 2.316 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.493 -2.350 1.710 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.205 -0.702 2.950 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.285 -2.478 3.040 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.144 -1.517 4.531 1.00 0.00 H new ATOM 551 N MET A 36 6.187 -3.184 6.326 1.00 0.00 N ATOM 552 CA MET A 36 5.719 -3.134 7.720 1.00 0.00 C ATOM 553 C MET A 36 6.697 -3.831 8.647 1.00 0.00 C ATOM 554 O MET A 36 7.121 -3.250 9.648 1.00 0.00 O ATOM 555 CB MET A 36 4.331 -3.763 7.875 1.00 0.00 C ATOM 556 CG MET A 36 3.197 -2.894 7.364 1.00 0.00 C ATOM 557 SD MET A 36 3.045 -1.338 8.259 1.00 0.00 S ATOM 558 CE MET A 36 1.655 -0.609 7.402 1.00 0.00 C ATOM 0 H MET A 36 5.604 -3.751 5.710 1.00 0.00 H new ATOM 0 HA MET A 36 5.653 -2.081 7.994 1.00 0.00 H new ATOM 0 HB2 MET A 36 4.314 -4.714 7.343 1.00 0.00 H new ATOM 0 HB3 MET A 36 4.159 -3.983 8.929 1.00 0.00 H new ATOM 0 HG2 MET A 36 3.355 -2.684 6.306 1.00 0.00 H new ATOM 0 HG3 MET A 36 2.260 -3.445 7.443 1.00 0.00 H new ATOM 0 HE1 MET A 36 1.163 0.112 8.054 1.00 0.00 H new ATOM 0 HE2 MET A 36 2.006 -0.104 6.502 1.00 0.00 H new ATOM 0 HE3 MET A 36 0.947 -1.391 7.126 1.00 0.00 H new ATOM 568 N THR A 37 7.068 -5.068 8.278 1.00 0.00 N ATOM 569 CA THR A 37 8.041 -5.881 9.020 1.00 0.00 C ATOM 570 C THR A 37 9.420 -5.194 9.094 1.00 0.00 C ATOM 571 O THR A 37 10.125 -5.312 10.096 1.00 0.00 O ATOM 572 CB THR A 37 8.165 -7.279 8.362 1.00 0.00 C ATOM 573 OG1 THR A 37 6.860 -7.837 8.169 1.00 0.00 O ATOM 574 CG2 THR A 37 8.981 -8.247 9.210 1.00 0.00 C ATOM 0 H THR A 37 6.697 -5.534 7.450 1.00 0.00 H new ATOM 0 HA THR A 37 7.680 -5.993 10.042 1.00 0.00 H new ATOM 0 HB THR A 37 8.678 -7.141 7.410 1.00 0.00 H new ATOM 0 HG1 THR A 37 6.552 -7.642 7.259 1.00 0.00 H new ATOM 0 HG21 THR A 37 9.039 -9.212 8.706 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.986 -7.850 9.350 1.00 0.00 H new ATOM 0 HG23 THR A 37 8.502 -8.373 10.181 1.00 0.00 H new ATOM 582 N ASN A 38 9.761 -4.431 8.049 1.00 0.00 N ATOM 583 CA ASN A 38 11.015 -3.673 7.994 1.00 0.00 C ATOM 584 C ASN A 38 10.993 -2.462 8.946 1.00 0.00 C ATOM 585 O ASN A 38 12.023 -2.103 9.518 1.00 0.00 O ATOM 586 CB ASN A 38 11.276 -3.224 6.549 1.00 0.00 C ATOM 587 CG ASN A 38 12.594 -2.493 6.372 1.00 0.00 C ATOM 588 OD1 ASN A 38 13.634 -3.118 6.208 1.00 0.00 O ATOM 589 ND2 ASN A 38 12.550 -1.170 6.366 1.00 0.00 N ATOM 0 H ASN A 38 9.177 -4.322 7.220 1.00 0.00 H new ATOM 0 HA ASN A 38 11.825 -4.323 8.325 1.00 0.00 H new ATOM 0 HB2 ASN A 38 11.264 -4.098 5.897 1.00 0.00 H new ATOM 0 HB3 ASN A 38 10.463 -2.574 6.226 1.00 0.00 H new ATOM 0 HD21 ASN A 38 13.404 -0.632 6.221 1.00 0.00 H new ATOM 0 HD22 ASN A 38 11.662 -0.689 6.507 1.00 0.00 H new ATOM 596 N LEU A 39 9.817 -1.851 9.118 1.00 0.00 N ATOM 597 CA LEU A 39 9.651 -0.702 10.018 1.00 0.00 C ATOM 598 C LEU A 39 9.689 -1.124 11.490 1.00 0.00 C ATOM 599 O LEU A 39 10.048 -0.328 12.360 1.00 0.00 O ATOM 600 CB LEU A 39 8.334 0.032 9.726 1.00 0.00 C ATOM 601 CG LEU A 39 8.238 0.721 8.358 1.00 0.00 C ATOM 602 CD1 LEU A 39 6.848 1.306 8.159 1.00 0.00 C ATOM 603 CD2 LEU A 39 9.298 1.807 8.219 1.00 0.00 C ATOM 0 H LEU A 39 8.960 -2.134 8.643 1.00 0.00 H new ATOM 0 HA LEU A 39 10.488 -0.028 9.834 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.516 -0.684 9.809 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.180 0.783 10.501 1.00 0.00 H new ATOM 0 HG LEU A 39 8.418 -0.027 7.586 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.794 1.792 7.185 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.107 0.508 8.208 1.00 0.00 H new ATOM 0 HD13 LEU A 39 6.646 2.038 8.941 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.208 2.280 7.241 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.156 2.556 8.998 1.00 0.00 H new ATOM 0 HD23 LEU A 39 10.289 1.363 8.318 1.00 0.00 H new ATOM 615 N GLY A 40 9.342 -2.379 11.759 1.00 0.00 N ATOM 616 CA GLY A 40 9.387 -2.894 13.114 1.00 0.00 C ATOM 617 C GLY A 40 8.058 -3.466 13.557 1.00 0.00 C ATOM 618 O GLY A 40 7.960 -4.052 14.633 1.00 0.00 O ATOM 0 H GLY A 40 9.029 -3.051 11.058 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.153 -3.667 13.181 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.681 -2.095 13.794 1.00 0.00 H new ATOM 622 N GLU A 41 7.043 -3.318 12.711 1.00 0.00 N ATOM 623 CA GLU A 41 5.702 -3.771 13.022 1.00 0.00 C ATOM 624 C GLU A 41 5.495 -5.112 12.364 1.00 0.00 C ATOM 625 O GLU A 41 5.782 -5.289 11.194 1.00 0.00 O ATOM 626 CB GLU A 41 4.654 -2.794 12.509 1.00 0.00 C ATOM 627 CG GLU A 41 4.927 -1.348 12.879 1.00 0.00 C ATOM 628 CD GLU A 41 3.897 -0.409 12.311 1.00 0.00 C ATOM 629 OE1 GLU A 41 2.777 -0.351 12.856 1.00 0.00 O ATOM 630 OE2 GLU A 41 4.202 0.291 11.325 1.00 0.00 O ATOM 0 H GLU A 41 7.132 -2.881 11.794 1.00 0.00 H new ATOM 0 HA GLU A 41 5.593 -3.843 14.104 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.596 -2.876 11.424 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.679 -3.082 12.903 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.945 -1.250 13.964 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.915 -1.063 12.517 1.00 0.00 H new ATOM 637 N LYS A 42 4.983 -6.048 13.098 1.00 0.00 N ATOM 638 CA LYS A 42 4.950 -7.412 12.617 1.00 0.00 C ATOM 639 C LYS A 42 3.549 -7.793 12.176 1.00 0.00 C ATOM 640 O LYS A 42 2.805 -8.466 12.893 1.00 0.00 O ATOM 641 CB LYS A 42 5.499 -8.361 13.678 1.00 0.00 C ATOM 642 CG LYS A 42 6.945 -8.076 14.050 1.00 0.00 C ATOM 643 CD LYS A 42 7.438 -9.021 15.127 1.00 0.00 C ATOM 644 CE LYS A 42 8.860 -8.700 15.551 1.00 0.00 C ATOM 645 NZ LYS A 42 9.827 -8.866 14.435 1.00 0.00 N ATOM 0 H LYS A 42 4.583 -5.906 14.025 1.00 0.00 H new ATOM 0 HA LYS A 42 5.593 -7.495 11.741 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.880 -8.291 14.573 1.00 0.00 H new ATOM 0 HB3 LYS A 42 5.420 -9.386 13.315 1.00 0.00 H new ATOM 0 HG2 LYS A 42 7.575 -8.171 13.165 1.00 0.00 H new ATOM 0 HG3 LYS A 42 7.036 -7.047 14.398 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.778 -8.961 15.993 1.00 0.00 H new ATOM 0 HD3 LYS A 42 7.391 -10.046 14.760 1.00 0.00 H new ATOM 0 HE2 LYS A 42 8.905 -7.675 15.920 1.00 0.00 H new ATOM 0 HE3 LYS A 42 9.147 -9.350 16.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 10.797 -8.803 14.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 9.686 -9.795 13.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 9.676 -8.116 13.730 1.00 0.00 H new ATOM 659 N LEU A 43 3.181 -7.299 11.002 1.00 0.00 N ATOM 660 CA LEU A 43 1.888 -7.592 10.411 1.00 0.00 C ATOM 661 C LEU A 43 1.928 -8.932 9.713 1.00 0.00 C ATOM 662 O LEU A 43 2.751 -9.157 8.825 1.00 0.00 O ATOM 663 CB LEU A 43 1.468 -6.492 9.425 1.00 0.00 C ATOM 664 CG LEU A 43 0.429 -5.489 9.944 1.00 0.00 C ATOM 665 CD1 LEU A 43 0.974 -4.699 11.119 1.00 0.00 C ATOM 666 CD2 LEU A 43 -0.013 -4.558 8.825 1.00 0.00 C ATOM 0 H LEU A 43 3.769 -6.687 10.437 1.00 0.00 H new ATOM 0 HA LEU A 43 1.149 -7.628 11.211 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.359 -5.940 9.125 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.070 -6.967 8.528 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.440 -6.047 10.293 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.217 -3.996 11.467 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.234 -5.382 11.928 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.863 -4.151 10.808 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.750 -3.852 9.209 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.850 -4.011 8.445 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.456 -5.143 8.019 1.00 0.00 H new ATOM 678 N THR A 44 1.037 -9.815 10.133 1.00 0.00 N ATOM 679 CA THR A 44 0.917 -11.148 9.539 1.00 0.00 C ATOM 680 C THR A 44 0.205 -11.076 8.188 1.00 0.00 C ATOM 681 O THR A 44 -0.251 -10.011 7.782 1.00 0.00 O ATOM 682 CB THR A 44 0.151 -12.117 10.468 1.00 0.00 C ATOM 683 OG1 THR A 44 -1.109 -11.554 10.835 1.00 0.00 O ATOM 684 CG2 THR A 44 0.953 -12.430 11.719 1.00 0.00 C ATOM 0 H THR A 44 0.378 -9.635 10.890 1.00 0.00 H new ATOM 0 HA THR A 44 1.929 -11.528 9.397 1.00 0.00 H new ATOM 0 HB THR A 44 -0.010 -13.046 9.921 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.587 -12.176 11.422 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.388 -13.114 12.352 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.899 -12.893 11.438 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.149 -11.508 12.266 1.00 0.00 H new ATOM 692 N ASP A 45 0.084 -12.219 7.517 1.00 0.00 N ATOM 693 CA ASP A 45 -0.529 -12.293 6.182 1.00 0.00 C ATOM 694 C ASP A 45 -2.016 -11.943 6.211 1.00 0.00 C ATOM 695 O ASP A 45 -2.547 -11.417 5.237 1.00 0.00 O ATOM 696 CB ASP A 45 -0.336 -13.691 5.585 1.00 0.00 C ATOM 697 CG ASP A 45 1.113 -13.988 5.291 1.00 0.00 C ATOM 698 OD1 ASP A 45 1.847 -14.378 6.224 1.00 0.00 O ATOM 699 OD2 ASP A 45 1.531 -13.825 4.133 1.00 0.00 O ATOM 0 H ASP A 45 0.404 -13.118 7.876 1.00 0.00 H new ATOM 0 HA ASP A 45 -0.027 -11.555 5.556 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -0.725 -14.437 6.278 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -0.916 -13.776 4.666 1.00 0.00 H new ATOM 704 N GLU A 46 -2.656 -12.213 7.352 1.00 0.00 N ATOM 705 CA GLU A 46 -4.056 -11.864 7.586 1.00 0.00 C ATOM 706 C GLU A 46 -4.195 -10.355 7.746 1.00 0.00 C ATOM 707 O GLU A 46 -5.062 -9.746 7.136 1.00 0.00 O ATOM 708 CB GLU A 46 -4.614 -12.538 8.855 1.00 0.00 C ATOM 709 CG GLU A 46 -4.705 -14.062 8.816 1.00 0.00 C ATOM 710 CD GLU A 46 -3.357 -14.757 8.851 1.00 0.00 C ATOM 711 OE1 GLU A 46 -2.580 -14.512 9.796 1.00 0.00 O ATOM 712 OE2 GLU A 46 -3.050 -15.508 7.906 1.00 0.00 O ATOM 0 H GLU A 46 -2.213 -12.682 8.142 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.622 -12.217 6.724 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.988 -12.252 9.700 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -5.610 -12.139 9.047 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -5.301 -14.403 9.663 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.235 -14.362 7.912 1.00 0.00 H new ATOM 719 N GLU A 47 -3.295 -9.770 8.553 1.00 0.00 N ATOM 720 CA GLU A 47 -3.320 -8.337 8.870 1.00 0.00 C ATOM 721 C GLU A 47 -3.032 -7.476 7.655 1.00 0.00 C ATOM 722 O GLU A 47 -3.711 -6.479 7.446 1.00 0.00 O ATOM 723 CB GLU A 47 -2.306 -8.000 9.961 1.00 0.00 C ATOM 724 CG GLU A 47 -2.598 -8.651 11.288 1.00 0.00 C ATOM 725 CD GLU A 47 -1.574 -8.288 12.328 1.00 0.00 C ATOM 726 OE1 GLU A 47 -1.700 -7.210 12.926 1.00 0.00 O ATOM 727 OE2 GLU A 47 -0.633 -9.077 12.539 1.00 0.00 O ATOM 0 H GLU A 47 -2.532 -10.277 9.002 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.329 -8.119 9.221 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.314 -8.305 9.628 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.278 -6.919 10.096 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.587 -8.348 11.631 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.621 -9.734 11.164 1.00 0.00 H new ATOM 734 N VAL A 48 -2.034 -7.882 6.855 1.00 0.00 N ATOM 735 CA VAL A 48 -1.660 -7.163 5.632 1.00 0.00 C ATOM 736 C VAL A 48 -2.803 -7.199 4.608 1.00 0.00 C ATOM 737 O VAL A 48 -3.109 -6.180 4.010 1.00 0.00 O ATOM 738 CB VAL A 48 -0.352 -7.726 5.001 1.00 0.00 C ATOM 739 CG1 VAL A 48 -0.014 -7.024 3.694 1.00 0.00 C ATOM 740 CG2 VAL A 48 0.819 -7.575 5.955 1.00 0.00 C ATOM 0 H VAL A 48 -1.469 -8.711 7.037 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.471 -6.127 5.914 1.00 0.00 H new ATOM 0 HB VAL A 48 -0.528 -8.783 4.801 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.904 -7.443 3.283 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.828 -7.167 2.983 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.124 -5.959 3.878 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.720 -7.976 5.491 1.00 0.00 H new ATOM 0 HG22 VAL A 48 0.967 -6.520 6.185 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.611 -8.121 6.875 1.00 0.00 H new ATOM 750 N ASP A 49 -3.452 -8.364 4.469 1.00 0.00 N ATOM 751 CA ASP A 49 -4.596 -8.548 3.557 1.00 0.00 C ATOM 752 C ASP A 49 -5.753 -7.594 3.882 1.00 0.00 C ATOM 753 O ASP A 49 -6.334 -6.982 2.981 1.00 0.00 O ATOM 754 CB ASP A 49 -5.079 -10.000 3.639 1.00 0.00 C ATOM 755 CG ASP A 49 -6.324 -10.264 2.815 1.00 0.00 C ATOM 756 OD1 ASP A 49 -6.212 -10.415 1.583 1.00 0.00 O ATOM 757 OD2 ASP A 49 -7.419 -10.327 3.398 1.00 0.00 O ATOM 0 H ASP A 49 -3.200 -9.207 4.985 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.260 -8.318 2.546 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.281 -10.661 3.301 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.281 -10.250 4.680 1.00 0.00 H new ATOM 762 N GLU A 50 -6.057 -7.460 5.173 1.00 0.00 N ATOM 763 CA GLU A 50 -7.155 -6.617 5.640 1.00 0.00 C ATOM 764 C GLU A 50 -6.797 -5.133 5.569 1.00 0.00 C ATOM 765 O GLU A 50 -7.669 -4.305 5.344 1.00 0.00 O ATOM 766 CB GLU A 50 -7.561 -7.007 7.059 1.00 0.00 C ATOM 767 CG GLU A 50 -7.981 -8.465 7.173 1.00 0.00 C ATOM 768 CD GLU A 50 -8.498 -8.830 8.545 1.00 0.00 C ATOM 769 OE1 GLU A 50 -7.713 -8.792 9.506 1.00 0.00 O ATOM 770 OE2 GLU A 50 -9.688 -9.182 8.667 1.00 0.00 O ATOM 0 H GLU A 50 -5.550 -7.932 5.922 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.004 -6.780 4.976 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.727 -6.820 7.735 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -8.384 -6.370 7.385 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.754 -8.672 6.433 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -7.130 -9.102 6.931 1.00 0.00 H new ATOM 777 N MET A 51 -5.508 -4.806 5.717 1.00 0.00 N ATOM 778 CA MET A 51 -5.035 -3.424 5.572 1.00 0.00 C ATOM 779 C MET A 51 -5.027 -2.993 4.108 1.00 0.00 C ATOM 780 O MET A 51 -5.225 -1.820 3.807 1.00 0.00 O ATOM 781 CB MET A 51 -3.635 -3.246 6.164 1.00 0.00 C ATOM 782 CG MET A 51 -3.589 -3.284 7.686 1.00 0.00 C ATOM 783 SD MET A 51 -4.565 -1.983 8.468 1.00 0.00 S ATOM 784 CE MET A 51 -3.717 -0.505 7.905 1.00 0.00 C ATOM 0 H MET A 51 -4.774 -5.479 5.937 1.00 0.00 H new ATOM 0 HA MET A 51 -5.731 -2.792 6.124 1.00 0.00 H new ATOM 0 HB2 MET A 51 -2.986 -4.029 5.773 1.00 0.00 H new ATOM 0 HB3 MET A 51 -3.227 -2.294 5.823 1.00 0.00 H new ATOM 0 HG2 MET A 51 -3.950 -4.254 8.028 1.00 0.00 H new ATOM 0 HG3 MET A 51 -2.553 -3.196 8.013 1.00 0.00 H new ATOM 0 HE1 MET A 51 -4.032 0.347 8.508 1.00 0.00 H new ATOM 0 HE2 MET A 51 -2.640 -0.643 8.005 1.00 0.00 H new ATOM 0 HE3 MET A 51 -3.963 -0.320 6.859 1.00 0.00 H new ATOM 794 N ILE A 52 -4.795 -3.959 3.211 1.00 0.00 N ATOM 795 CA ILE A 52 -4.845 -3.730 1.770 1.00 0.00 C ATOM 796 C ILE A 52 -6.277 -3.454 1.313 1.00 0.00 C ATOM 797 O ILE A 52 -6.504 -2.470 0.638 1.00 0.00 O ATOM 798 CB ILE A 52 -4.225 -4.922 0.965 1.00 0.00 C ATOM 799 CG1 ILE A 52 -2.689 -4.949 1.112 1.00 0.00 C ATOM 800 CG2 ILE A 52 -4.604 -4.892 -0.516 1.00 0.00 C ATOM 801 CD1 ILE A 52 -1.972 -3.717 0.583 1.00 0.00 C ATOM 0 H ILE A 52 -4.568 -4.920 3.468 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.239 -2.848 1.562 1.00 0.00 H new ATOM 0 HB ILE A 52 -4.644 -5.832 1.394 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -2.442 -5.070 2.167 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.304 -5.826 0.592 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.147 -5.740 -1.026 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -5.688 -4.949 -0.615 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.247 -3.965 -0.964 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.898 -3.830 0.731 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.182 -3.602 -0.480 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.321 -2.835 1.119 1.00 0.00 H new ATOM 813 N ARG A 53 -7.235 -4.291 1.726 1.00 0.00 N ATOM 814 CA ARG A 53 -8.615 -4.183 1.234 1.00 0.00 C ATOM 815 C ARG A 53 -9.364 -2.974 1.822 1.00 0.00 C ATOM 816 O ARG A 53 -10.281 -2.453 1.188 1.00 0.00 O ATOM 817 CB ARG A 53 -9.387 -5.489 1.488 1.00 0.00 C ATOM 818 CG ARG A 53 -9.522 -5.887 2.955 1.00 0.00 C ATOM 819 CD ARG A 53 -10.310 -7.177 3.123 1.00 0.00 C ATOM 820 NE ARG A 53 -9.637 -8.339 2.526 1.00 0.00 N ATOM 821 CZ ARG A 53 -10.262 -9.300 1.835 1.00 0.00 C ATOM 822 NH1 ARG A 53 -11.566 -9.228 1.593 1.00 0.00 N ATOM 823 NH2 ARG A 53 -9.570 -10.336 1.372 1.00 0.00 N ATOM 0 H ARG A 53 -7.083 -5.046 2.395 1.00 0.00 H new ATOM 0 HA ARG A 53 -8.555 -4.016 0.159 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -10.385 -5.392 1.061 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -8.889 -6.297 0.953 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -8.530 -6.008 3.391 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -10.016 -5.086 3.504 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -10.471 -7.363 4.185 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -11.293 -7.059 2.667 1.00 0.00 H new ATOM 0 HE ARG A 53 -8.627 -8.418 2.646 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -12.105 -8.433 1.935 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -12.028 -9.968 1.065 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -8.566 -10.397 1.544 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -10.043 -11.070 0.845 1.00 0.00 H new ATOM 837 N GLU A 54 -8.957 -2.510 3.010 1.00 0.00 N ATOM 838 CA GLU A 54 -9.562 -1.329 3.632 1.00 0.00 C ATOM 839 C GLU A 54 -8.902 -0.034 3.134 1.00 0.00 C ATOM 840 O GLU A 54 -9.402 1.064 3.373 1.00 0.00 O ATOM 841 CB GLU A 54 -9.480 -1.430 5.155 1.00 0.00 C ATOM 842 CG GLU A 54 -10.413 -2.481 5.744 1.00 0.00 C ATOM 843 CD GLU A 54 -10.253 -2.631 7.241 1.00 0.00 C ATOM 844 OE1 GLU A 54 -10.610 -1.692 7.976 1.00 0.00 O ATOM 845 OE2 GLU A 54 -9.795 -3.701 7.692 1.00 0.00 O ATOM 0 H GLU A 54 -8.210 -2.936 3.559 1.00 0.00 H new ATOM 0 HA GLU A 54 -10.612 -1.295 3.342 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.455 -1.664 5.441 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -9.719 -0.459 5.589 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -11.445 -2.212 5.518 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -10.221 -3.441 5.264 1.00 0.00 H new ATOM 852 N ALA A 55 -7.779 -0.177 2.430 1.00 0.00 N ATOM 853 CA ALA A 55 -7.114 0.945 1.770 1.00 0.00 C ATOM 854 C ALA A 55 -7.452 0.972 0.278 1.00 0.00 C ATOM 855 O ALA A 55 -7.195 1.964 -0.411 1.00 0.00 O ATOM 856 CB ALA A 55 -5.614 0.833 1.954 1.00 0.00 C ATOM 0 H ALA A 55 -7.306 -1.072 2.302 1.00 0.00 H new ATOM 0 HA ALA A 55 -7.467 1.872 2.222 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.123 1.672 1.460 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -5.376 0.848 3.018 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.263 -0.102 1.517 1.00 0.00 H new ATOM 862 N ASP A 56 -8.020 -0.133 -0.203 1.00 0.00 N ATOM 863 CA ASP A 56 -8.325 -0.313 -1.610 1.00 0.00 C ATOM 864 C ASP A 56 -9.766 0.080 -1.893 1.00 0.00 C ATOM 865 O ASP A 56 -10.708 -0.461 -1.307 1.00 0.00 O ATOM 866 CB ASP A 56 -8.072 -1.766 -2.023 1.00 0.00 C ATOM 867 CG ASP A 56 -7.814 -1.890 -3.503 1.00 0.00 C ATOM 868 OD1 ASP A 56 -6.784 -1.417 -3.963 1.00 0.00 O ATOM 869 OD2 ASP A 56 -8.641 -2.426 -4.230 1.00 0.00 O ATOM 0 H ASP A 56 -8.280 -0.928 0.380 1.00 0.00 H new ATOM 0 HA ASP A 56 -7.672 0.333 -2.196 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -7.217 -2.157 -1.471 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -8.933 -2.376 -1.752 1.00 0.00 H new ATOM 874 N ILE A 57 -9.910 1.035 -2.787 1.00 0.00 N ATOM 875 CA ILE A 57 -11.194 1.622 -3.141 1.00 0.00 C ATOM 876 C ILE A 57 -11.975 0.726 -4.120 1.00 0.00 C ATOM 877 O ILE A 57 -13.159 0.450 -3.906 1.00 0.00 O ATOM 878 CB ILE A 57 -10.966 3.039 -3.752 1.00 0.00 C ATOM 879 CG1 ILE A 57 -10.243 3.938 -2.729 1.00 0.00 C ATOM 880 CG2 ILE A 57 -12.284 3.679 -4.190 1.00 0.00 C ATOM 881 CD1 ILE A 57 -9.751 5.252 -3.297 1.00 0.00 C ATOM 0 H ILE A 57 -9.125 1.436 -3.301 1.00 0.00 H new ATOM 0 HA ILE A 57 -11.795 1.711 -2.236 1.00 0.00 H new ATOM 0 HB ILE A 57 -10.343 2.931 -4.640 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -10.920 4.144 -1.900 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -9.394 3.392 -2.318 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -12.087 4.665 -4.611 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -12.761 3.051 -4.943 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -12.945 3.777 -3.329 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -9.255 5.824 -2.513 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -9.047 5.058 -4.106 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -10.597 5.822 -3.682 1.00 0.00 H new ATOM 893 N ASP A 58 -11.301 0.243 -5.165 1.00 0.00 N ATOM 894 CA ASP A 58 -11.973 -0.470 -6.260 1.00 0.00 C ATOM 895 C ASP A 58 -12.150 -1.985 -5.978 1.00 0.00 C ATOM 896 O ASP A 58 -12.906 -2.657 -6.673 1.00 0.00 O ATOM 897 CB ASP A 58 -11.187 -0.254 -7.584 1.00 0.00 C ATOM 898 CG ASP A 58 -9.707 -0.607 -7.477 1.00 0.00 C ATOM 899 OD1 ASP A 58 -9.393 -1.633 -6.902 1.00 0.00 O ATOM 900 OD2 ASP A 58 -8.838 0.153 -7.939 1.00 0.00 O ATOM 0 H ASP A 58 -10.291 0.331 -5.279 1.00 0.00 H new ATOM 0 HA ASP A 58 -12.976 -0.053 -6.349 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -11.641 -0.858 -8.369 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -11.283 0.788 -7.888 1.00 0.00 H new ATOM 905 N GLY A 59 -11.474 -2.491 -4.932 1.00 0.00 N ATOM 906 CA GLY A 59 -11.555 -3.909 -4.564 1.00 0.00 C ATOM 907 C GLY A 59 -10.856 -4.867 -5.537 1.00 0.00 C ATOM 908 O GLY A 59 -11.416 -5.913 -5.873 1.00 0.00 O ATOM 0 H GLY A 59 -10.867 -1.937 -4.329 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -11.119 -4.038 -3.573 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -12.605 -4.191 -4.490 1.00 0.00 H new ATOM 912 N ASP A 60 -9.641 -4.525 -5.996 1.00 0.00 N ATOM 913 CA ASP A 60 -8.854 -5.414 -6.874 1.00 0.00 C ATOM 914 C ASP A 60 -7.776 -6.179 -6.088 1.00 0.00 C ATOM 915 O ASP A 60 -7.231 -7.173 -6.578 1.00 0.00 O ATOM 916 CB ASP A 60 -8.195 -4.634 -8.057 1.00 0.00 C ATOM 917 CG ASP A 60 -7.273 -3.480 -7.631 1.00 0.00 C ATOM 918 OD1 ASP A 60 -6.937 -3.369 -6.471 1.00 0.00 O ATOM 919 OD2 ASP A 60 -6.946 -2.611 -8.434 1.00 0.00 O ATOM 0 H ASP A 60 -9.181 -3.642 -5.776 1.00 0.00 H new ATOM 0 HA ASP A 60 -9.558 -6.135 -7.290 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -7.621 -5.336 -8.662 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -8.983 -4.235 -8.695 1.00 0.00 H new ATOM 924 N GLY A 61 -7.486 -5.716 -4.869 1.00 0.00 N ATOM 925 CA GLY A 61 -6.462 -6.332 -4.041 1.00 0.00 C ATOM 926 C GLY A 61 -5.088 -5.661 -4.137 1.00 0.00 C ATOM 927 O GLY A 61 -4.137 -6.132 -3.519 1.00 0.00 O ATOM 0 H GLY A 61 -7.950 -4.916 -4.439 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -6.791 -6.313 -3.002 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -6.363 -7.380 -4.325 1.00 0.00 H new ATOM 931 N GLN A 62 -4.963 -4.589 -4.937 1.00 0.00 N ATOM 932 CA GLN A 62 -3.711 -3.819 -5.031 1.00 0.00 C ATOM 933 C GLN A 62 -4.016 -2.322 -5.009 1.00 0.00 C ATOM 934 O GLN A 62 -4.793 -1.810 -5.829 1.00 0.00 O ATOM 935 CB GLN A 62 -2.953 -4.097 -6.331 1.00 0.00 C ATOM 936 CG GLN A 62 -3.001 -5.528 -6.829 1.00 0.00 C ATOM 937 CD GLN A 62 -2.327 -5.716 -8.171 1.00 0.00 C ATOM 938 OE1 GLN A 62 -1.355 -5.055 -8.501 1.00 0.00 O ATOM 939 NE2 GLN A 62 -2.861 -6.614 -8.964 1.00 0.00 N ATOM 0 H GLN A 62 -5.715 -4.235 -5.529 1.00 0.00 H new ATOM 0 HA GLN A 62 -3.100 -4.122 -4.181 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -3.354 -3.448 -7.109 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -1.909 -3.817 -6.188 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -2.523 -6.177 -6.096 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -4.041 -5.845 -6.905 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -3.673 -7.148 -8.655 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -2.464 -6.778 -9.889 1.00 0.00 H new ATOM 948 N VAL A 63 -3.300 -1.620 -4.166 1.00 0.00 N ATOM 949 CA VAL A 63 -3.583 -0.232 -3.850 1.00 0.00 C ATOM 950 C VAL A 63 -2.830 0.694 -4.808 1.00 0.00 C ATOM 951 O VAL A 63 -1.611 0.799 -4.741 1.00 0.00 O ATOM 952 CB VAL A 63 -3.191 0.056 -2.366 1.00 0.00 C ATOM 953 CG1 VAL A 63 -3.507 1.477 -1.952 1.00 0.00 C ATOM 954 CG2 VAL A 63 -3.890 -0.915 -1.419 1.00 0.00 C ATOM 0 H VAL A 63 -2.492 -1.997 -3.670 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.650 -0.042 -3.971 1.00 0.00 H new ATOM 0 HB VAL A 63 -2.112 -0.083 -2.300 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -3.216 1.626 -0.912 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -2.957 2.172 -2.586 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -4.577 1.658 -2.059 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -3.600 -0.693 -0.392 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -4.970 -0.810 -1.522 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -3.600 -1.936 -1.666 1.00 0.00 H new ATOM 964 N ASN A 64 -3.570 1.361 -5.706 1.00 0.00 N ATOM 965 CA ASN A 64 -2.994 2.335 -6.650 1.00 0.00 C ATOM 966 C ASN A 64 -2.393 3.545 -5.940 1.00 0.00 C ATOM 967 O ASN A 64 -2.477 3.686 -4.719 1.00 0.00 O ATOM 968 CB ASN A 64 -4.034 2.949 -7.591 1.00 0.00 C ATOM 969 CG ASN A 64 -4.562 2.125 -8.721 1.00 0.00 C ATOM 970 OD1 ASN A 64 -3.953 2.070 -9.786 1.00 0.00 O ATOM 971 ND2 ASN A 64 -5.753 1.598 -8.556 1.00 0.00 N ATOM 0 H ASN A 64 -4.579 1.243 -5.800 1.00 0.00 H new ATOM 0 HA ASN A 64 -2.250 1.749 -7.190 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -4.885 3.260 -6.984 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -3.599 3.853 -8.017 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -6.210 1.118 -9.331 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -6.221 1.668 -7.652 1.00 0.00 H new ATOM 978 N TYR A 65 -1.833 4.450 -6.748 1.00 0.00 N ATOM 979 CA TYR A 65 -1.487 5.792 -6.302 1.00 0.00 C ATOM 980 C TYR A 65 -2.743 6.513 -5.773 1.00 0.00 C ATOM 981 O TYR A 65 -2.706 7.053 -4.679 1.00 0.00 O ATOM 982 CB TYR A 65 -0.819 6.575 -7.453 1.00 0.00 C ATOM 983 CG TYR A 65 -0.745 8.073 -7.232 1.00 0.00 C ATOM 984 CD1 TYR A 65 0.101 8.629 -6.279 1.00 0.00 C ATOM 985 CD2 TYR A 65 -1.549 8.928 -7.972 1.00 0.00 C ATOM 986 CE1 TYR A 65 0.133 9.993 -6.072 1.00 0.00 C ATOM 987 CE2 TYR A 65 -1.517 10.287 -7.774 1.00 0.00 C ATOM 988 CZ TYR A 65 -0.678 10.818 -6.823 1.00 0.00 C ATOM 989 OH TYR A 65 -0.659 12.177 -6.619 1.00 0.00 O ATOM 0 H TYR A 65 -1.609 4.268 -7.726 1.00 0.00 H new ATOM 0 HA TYR A 65 -0.771 5.731 -5.483 1.00 0.00 H new ATOM 0 HB2 TYR A 65 0.191 6.191 -7.599 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.369 6.383 -8.374 1.00 0.00 H new ATOM 0 HD1 TYR A 65 0.741 7.986 -5.694 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.213 8.517 -8.718 1.00 0.00 H new ATOM 0 HE1 TYR A 65 0.790 10.413 -5.325 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -2.148 10.936 -8.363 1.00 0.00 H new ATOM 0 HH TYR A 65 -0.170 12.377 -5.793 1.00 0.00 H new ATOM 999 N GLU A 66 -3.857 6.446 -6.537 1.00 0.00 N ATOM 1000 CA GLU A 66 -5.152 7.058 -6.148 1.00 0.00 C ATOM 1001 C GLU A 66 -5.680 6.511 -4.815 1.00 0.00 C ATOM 1002 O GLU A 66 -6.162 7.267 -3.972 1.00 0.00 O ATOM 1003 CB GLU A 66 -6.219 6.836 -7.243 1.00 0.00 C ATOM 1004 CG GLU A 66 -6.312 5.414 -7.763 1.00 0.00 C ATOM 1005 CD GLU A 66 -7.480 5.173 -8.686 1.00 0.00 C ATOM 1006 OE1 GLU A 66 -8.631 5.314 -8.240 1.00 0.00 O ATOM 1007 OE2 GLU A 66 -7.252 4.830 -9.857 1.00 0.00 O ATOM 0 H GLU A 66 -3.886 5.968 -7.438 1.00 0.00 H new ATOM 0 HA GLU A 66 -4.962 8.125 -6.029 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -7.192 7.127 -6.847 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -6.004 7.500 -8.080 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -5.390 5.170 -8.290 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -6.385 4.732 -6.916 1.00 0.00 H new ATOM 1014 N GLU A 67 -5.535 5.201 -4.628 1.00 0.00 N ATOM 1015 CA GLU A 67 -6.073 4.505 -3.475 1.00 0.00 C ATOM 1016 C GLU A 67 -5.232 4.734 -2.224 1.00 0.00 C ATOM 1017 O GLU A 67 -5.770 4.814 -1.131 1.00 0.00 O ATOM 1018 CB GLU A 67 -6.191 3.028 -3.820 1.00 0.00 C ATOM 1019 CG GLU A 67 -7.145 2.808 -4.972 1.00 0.00 C ATOM 1020 CD GLU A 67 -7.288 1.370 -5.354 1.00 0.00 C ATOM 1021 OE1 GLU A 67 -6.350 0.794 -5.911 1.00 0.00 O ATOM 1022 OE2 GLU A 67 -8.347 0.802 -5.120 1.00 0.00 O ATOM 0 H GLU A 67 -5.037 4.594 -5.279 1.00 0.00 H new ATOM 0 HA GLU A 67 -7.060 4.903 -3.240 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -5.208 2.633 -4.078 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -6.538 2.475 -2.947 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -8.124 3.205 -4.705 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -6.797 3.374 -5.836 1.00 0.00 H new ATOM 1029 N PHE A 68 -3.917 4.886 -2.405 1.00 0.00 N ATOM 1030 CA PHE A 68 -2.990 5.183 -1.309 1.00 0.00 C ATOM 1031 C PHE A 68 -3.081 6.654 -0.914 1.00 0.00 C ATOM 1032 O PHE A 68 -2.883 6.966 0.242 1.00 0.00 O ATOM 1033 CB PHE A 68 -1.553 4.812 -1.729 1.00 0.00 C ATOM 1034 CG PHE A 68 -0.502 4.971 -0.654 1.00 0.00 C ATOM 1035 CD1 PHE A 68 -0.436 4.089 0.408 1.00 0.00 C ATOM 1036 CD2 PHE A 68 0.425 5.995 -0.719 1.00 0.00 C ATOM 1037 CE1 PHE A 68 0.532 4.226 1.387 1.00 0.00 C ATOM 1038 CE2 PHE A 68 1.393 6.139 0.255 1.00 0.00 C ATOM 1039 CZ PHE A 68 1.446 5.253 1.309 1.00 0.00 C ATOM 0 H PHE A 68 -3.465 4.807 -3.316 1.00 0.00 H new ATOM 0 HA PHE A 68 -3.264 4.587 -0.438 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -1.548 3.776 -2.068 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -1.271 5.428 -2.583 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -1.150 3.281 0.475 1.00 0.00 H new ATOM 0 HD2 PHE A 68 0.391 6.692 -1.543 1.00 0.00 H new ATOM 0 HE1 PHE A 68 0.571 3.529 2.211 1.00 0.00 H new ATOM 0 HE2 PHE A 68 2.108 6.946 0.191 1.00 0.00 H new ATOM 0 HZ PHE A 68 2.202 5.364 2.072 1.00 0.00 H new ATOM 1049 N VAL A 69 -3.406 7.542 -1.865 1.00 0.00 N ATOM 1050 CA VAL A 69 -3.641 8.962 -1.560 1.00 0.00 C ATOM 1051 C VAL A 69 -4.859 9.109 -0.656 1.00 0.00 C ATOM 1052 O VAL A 69 -4.773 9.771 0.355 1.00 0.00 O ATOM 1053 CB VAL A 69 -3.807 9.828 -2.853 1.00 0.00 C ATOM 1054 CG1 VAL A 69 -4.406 11.208 -2.575 1.00 0.00 C ATOM 1055 CG2 VAL A 69 -2.469 10.008 -3.536 1.00 0.00 C ATOM 0 H VAL A 69 -3.512 7.303 -2.851 1.00 0.00 H new ATOM 0 HA VAL A 69 -2.759 9.335 -1.039 1.00 0.00 H new ATOM 0 HB VAL A 69 -4.500 9.287 -3.497 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -4.496 11.761 -3.510 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -5.392 11.093 -2.125 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -3.757 11.755 -1.891 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -2.597 10.612 -4.434 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -1.779 10.509 -2.857 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -2.066 9.033 -3.809 1.00 0.00 H new ATOM 1065 N GLN A 70 -5.958 8.428 -0.992 1.00 0.00 N ATOM 1066 CA GLN A 70 -7.198 8.491 -0.202 1.00 0.00 C ATOM 1067 C GLN A 70 -7.061 7.766 1.144 1.00 0.00 C ATOM 1068 O GLN A 70 -7.751 8.076 2.108 1.00 0.00 O ATOM 1069 CB GLN A 70 -8.347 7.894 -1.010 1.00 0.00 C ATOM 1070 CG GLN A 70 -8.653 8.666 -2.289 1.00 0.00 C ATOM 1071 CD GLN A 70 -9.168 10.079 -2.053 1.00 0.00 C ATOM 1072 OE1 GLN A 70 -9.969 10.275 -1.011 1.00 0.00 O flip ATOM 1073 NE2 GLN A 70 -8.882 10.983 -2.831 1.00 0.00 N flip ATOM 0 H GLN A 70 -6.017 7.822 -1.810 1.00 0.00 H new ATOM 0 HA GLN A 70 -7.405 9.539 0.017 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -8.104 6.863 -1.266 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -9.242 7.866 -0.389 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -7.749 8.717 -2.895 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -9.393 8.113 -2.867 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -8.264 10.799 -3.621 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -9.262 11.919 -2.688 1.00 0.00 H new ATOM 1082 N HIS A 71 -6.138 6.816 1.183 1.00 0.00 N ATOM 1083 CA HIS A 71 -5.750 6.102 2.394 1.00 0.00 C ATOM 1084 C HIS A 71 -4.896 7.012 3.316 1.00 0.00 C ATOM 1085 O HIS A 71 -5.002 6.937 4.538 1.00 0.00 O ATOM 1086 CB HIS A 71 -5.060 4.788 1.900 1.00 0.00 C ATOM 1087 CG HIS A 71 -4.052 4.070 2.759 1.00 0.00 C ATOM 1088 ND1 HIS A 71 -3.083 3.252 2.220 1.00 0.00 N ATOM 1089 CD2 HIS A 71 -3.903 3.982 4.087 1.00 0.00 C ATOM 1090 CE1 HIS A 71 -2.386 2.697 3.193 1.00 0.00 C ATOM 1091 NE2 HIS A 71 -2.866 3.124 4.339 1.00 0.00 N ATOM 0 H HIS A 71 -5.625 6.512 0.355 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.590 5.829 3.033 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.854 4.075 1.676 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -4.566 5.022 0.957 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -4.496 4.497 4.828 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -1.562 2.010 3.069 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -2.523 2.860 5.263 1.00 0.00 H new ATOM 1100 N MET A 72 -4.107 7.895 2.718 1.00 0.00 N ATOM 1101 CA MET A 72 -3.178 8.758 3.453 1.00 0.00 C ATOM 1102 C MET A 72 -3.809 10.097 3.844 1.00 0.00 C ATOM 1103 O MET A 72 -3.364 10.738 4.793 1.00 0.00 O ATOM 1104 CB MET A 72 -1.930 8.995 2.595 1.00 0.00 C ATOM 1105 CG MET A 72 -0.974 7.814 2.575 1.00 0.00 C ATOM 1106 SD MET A 72 -0.040 7.603 4.098 1.00 0.00 S ATOM 1107 CE MET A 72 1.340 8.706 3.792 1.00 0.00 C ATOM 0 H MET A 72 -4.090 8.037 1.708 1.00 0.00 H new ATOM 0 HA MET A 72 -2.911 8.251 4.380 1.00 0.00 H new ATOM 0 HB2 MET A 72 -2.238 9.220 1.574 1.00 0.00 H new ATOM 0 HB3 MET A 72 -1.403 9.873 2.969 1.00 0.00 H new ATOM 0 HG2 MET A 72 -1.541 6.904 2.380 1.00 0.00 H new ATOM 0 HG3 MET A 72 -0.276 7.939 1.747 1.00 0.00 H new ATOM 0 HE1 MET A 72 2.025 8.676 4.640 1.00 0.00 H new ATOM 0 HE2 MET A 72 1.865 8.391 2.890 1.00 0.00 H new ATOM 0 HE3 MET A 72 0.971 9.723 3.660 1.00 0.00 H new ATOM 1117 N THR A 73 -4.841 10.516 3.116 1.00 0.00 N ATOM 1118 CA THR A 73 -5.485 11.805 3.367 1.00 0.00 C ATOM 1119 C THR A 73 -6.723 11.660 4.254 1.00 0.00 C ATOM 1120 O THR A 73 -7.177 12.633 4.864 1.00 0.00 O ATOM 1121 CB THR A 73 -5.872 12.528 2.056 1.00 0.00 C ATOM 1122 OG1 THR A 73 -6.648 11.666 1.215 1.00 0.00 O ATOM 1123 CG2 THR A 73 -4.631 13.005 1.302 1.00 0.00 C ATOM 0 H THR A 73 -5.250 9.983 2.348 1.00 0.00 H new ATOM 0 HA THR A 73 -4.747 12.411 3.891 1.00 0.00 H new ATOM 0 HB THR A 73 -6.471 13.399 2.323 1.00 0.00 H new ATOM 0 HG1 THR A 73 -6.068 10.976 0.830 1.00 0.00 H new ATOM 0 HG21 THR A 73 -4.934 13.510 0.385 1.00 0.00 H new ATOM 0 HG22 THR A 73 -4.069 13.698 1.928 1.00 0.00 H new ATOM 0 HG23 THR A 73 -4.004 12.148 1.055 1.00 0.00 H new