USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 370 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 15 THR OG1 : rot 180:sc= 0.0183 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0266 USER MOD Single : A 18 GLN : amide:sc= 1.21 K(o=1.2,f=-1.7) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0141) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.155 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.024 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0.721 K(o=0.72,f=-0.033) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= -0.169 X(o=-0.17,f=-0.56) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 172 N ALA A 13 13.314 0.903 -3.218 1.00 24.24 N ATOM 173 CA ALA A 13 12.171 1.289 -2.397 1.00 0.22 C ATOM 174 C ALA A 13 11.482 0.104 -1.697 1.00 55.34 C ATOM 175 O ALA A 13 11.538 0.030 -0.470 1.00 43.22 O ATOM 176 CB ALA A 13 11.206 2.174 -3.191 1.00 22.02 C ATOM 0 HA ALA A 13 12.558 1.889 -1.574 1.00 0.22 H new ATOM 0 HB1 ALA A 13 10.362 2.450 -2.559 1.00 22.02 H new ATOM 0 HB2 ALA A 13 11.724 3.076 -3.518 1.00 22.02 H new ATOM 0 HB3 ALA A 13 10.844 1.628 -4.062 1.00 22.02 H new ATOM 182 N PHE A 14 10.853 -0.809 -2.437 1.00 71.01 N ATOM 183 CA PHE A 14 10.028 -1.926 -1.970 1.00 61.23 C ATOM 184 C PHE A 14 10.535 -3.222 -2.621 1.00 12.43 C ATOM 185 O PHE A 14 11.676 -3.254 -3.096 1.00 33.40 O ATOM 186 CB PHE A 14 8.553 -1.618 -2.256 1.00 1.34 C ATOM 187 CG PHE A 14 8.098 -0.357 -1.550 1.00 31.40 C ATOM 188 CD1 PHE A 14 8.277 0.895 -2.161 1.00 62.31 C ATOM 189 CD2 PHE A 14 7.536 -0.424 -0.266 1.00 40.42 C ATOM 190 CE1 PHE A 14 7.928 2.075 -1.481 1.00 23.10 C ATOM 191 CE2 PHE A 14 7.134 0.749 0.397 1.00 52.34 C ATOM 192 CZ PHE A 14 7.347 2.005 -0.203 1.00 71.12 C ATOM 0 H PHE A 14 10.910 -0.786 -3.455 1.00 71.01 H new ATOM 0 HA PHE A 14 10.108 -2.065 -0.892 1.00 61.23 H new ATOM 0 HB2 PHE A 14 8.406 -1.507 -3.330 1.00 1.34 H new ATOM 0 HB3 PHE A 14 7.937 -2.458 -1.935 1.00 1.34 H new ATOM 0 HD1 PHE A 14 8.685 0.952 -3.159 1.00 62.31 H new ATOM 0 HD2 PHE A 14 7.411 -1.382 0.216 1.00 40.42 H new ATOM 0 HE1 PHE A 14 8.106 3.036 -1.941 1.00 23.10 H new ATOM 0 HE2 PHE A 14 6.662 0.687 1.366 1.00 52.34 H new ATOM 0 HZ PHE A 14 7.066 2.909 0.316 1.00 71.12 H new ATOM 201 N THR A 15 9.760 -4.305 -2.597 1.00 71.25 N ATOM 202 CA THR A 15 9.964 -5.468 -3.454 1.00 53.25 C ATOM 203 C THR A 15 8.617 -5.819 -4.101 1.00 42.52 C ATOM 204 O THR A 15 7.598 -5.216 -3.759 1.00 62.35 O ATOM 205 CB THR A 15 10.566 -6.648 -2.668 1.00 63.03 C ATOM 206 OG1 THR A 15 9.593 -7.244 -1.833 1.00 41.53 O ATOM 207 CG2 THR A 15 11.786 -6.282 -1.815 1.00 1.23 C ATOM 0 H THR A 15 8.960 -4.399 -1.971 1.00 71.25 H new ATOM 0 HA THR A 15 10.688 -5.240 -4.236 1.00 53.25 H new ATOM 0 HB THR A 15 10.906 -7.348 -3.432 1.00 63.03 H new ATOM 0 HG1 THR A 15 9.995 -7.992 -1.344 1.00 41.53 H new ATOM 0 HG21 THR A 15 12.146 -7.170 -1.296 1.00 1.23 H new ATOM 0 HG22 THR A 15 12.575 -5.892 -2.458 1.00 1.23 H new ATOM 0 HG23 THR A 15 11.505 -5.524 -1.084 1.00 1.23 H new ATOM 215 N SER A 16 8.582 -6.792 -5.014 1.00 25.03 N ATOM 216 CA SER A 16 7.339 -7.255 -5.626 1.00 1.23 C ATOM 217 C SER A 16 6.341 -7.774 -4.600 1.00 31.23 C ATOM 218 O SER A 16 5.153 -7.482 -4.718 1.00 12.41 O ATOM 219 CB SER A 16 7.623 -8.344 -6.661 1.00 32.21 C ATOM 220 OG SER A 16 8.610 -9.239 -6.182 1.00 63.01 O ATOM 0 H SER A 16 9.414 -7.279 -5.348 1.00 25.03 H new ATOM 0 HA SER A 16 6.891 -6.390 -6.115 1.00 1.23 H new ATOM 0 HB2 SER A 16 6.706 -8.890 -6.884 1.00 32.21 H new ATOM 0 HB3 SER A 16 7.958 -7.889 -7.593 1.00 32.21 H new ATOM 0 HG SER A 16 8.779 -9.931 -6.855 1.00 63.01 H new ATOM 225 N GLU A 17 6.825 -8.549 -3.632 1.00 64.24 N ATOM 226 CA GLU A 17 6.023 -9.168 -2.591 1.00 70.34 C ATOM 227 C GLU A 17 5.458 -8.091 -1.674 1.00 21.11 C ATOM 228 O GLU A 17 4.249 -8.071 -1.451 1.00 65.42 O ATOM 229 CB GLU A 17 6.910 -10.157 -1.831 1.00 4.51 C ATOM 230 CG GLU A 17 6.992 -11.510 -2.550 1.00 33.32 C ATOM 231 CD GLU A 17 8.400 -12.091 -2.519 1.00 1.53 C ATOM 232 OE1 GLU A 17 9.234 -11.632 -3.332 1.00 70.44 O ATOM 233 OE2 GLU A 17 8.661 -13.053 -1.757 1.00 13.52 O ATOM 0 H GLU A 17 7.818 -8.767 -3.552 1.00 64.24 H new ATOM 0 HA GLU A 17 5.177 -9.709 -3.016 1.00 70.34 H new ATOM 0 HB2 GLU A 17 7.911 -9.740 -1.723 1.00 4.51 H new ATOM 0 HB3 GLU A 17 6.515 -10.302 -0.825 1.00 4.51 H new ATOM 0 HG2 GLU A 17 6.301 -12.211 -2.082 1.00 33.32 H new ATOM 0 HG3 GLU A 17 6.673 -11.390 -3.585 1.00 33.32 H new ATOM 238 N GLN A 18 6.305 -7.165 -1.207 1.00 40.35 N ATOM 239 CA GLN A 18 5.874 -6.038 -0.385 1.00 41.52 C ATOM 240 C GLN A 18 4.806 -5.232 -1.131 1.00 64.23 C ATOM 241 O GLN A 18 3.785 -4.876 -0.558 1.00 44.31 O ATOM 242 CB GLN A 18 7.080 -5.156 -0.008 1.00 14.14 C ATOM 243 CG GLN A 18 8.095 -5.867 0.907 1.00 4.11 C ATOM 244 CD GLN A 18 9.297 -4.995 1.287 1.00 55.43 C ATOM 245 OE1 GLN A 18 9.720 -4.123 0.527 1.00 51.55 O ATOM 246 NE2 GLN A 18 9.857 -5.218 2.466 1.00 14.22 N ATOM 0 H GLN A 18 7.308 -7.180 -1.391 1.00 40.35 H new ATOM 0 HA GLN A 18 5.437 -6.413 0.540 1.00 41.52 H new ATOM 0 HB2 GLN A 18 7.585 -4.836 -0.919 1.00 14.14 H new ATOM 0 HB3 GLN A 18 6.721 -4.256 0.491 1.00 14.14 H new ATOM 0 HG2 GLN A 18 7.588 -6.188 1.817 1.00 4.11 H new ATOM 0 HG3 GLN A 18 8.453 -6.767 0.407 1.00 4.11 H new ATOM 0 HE21 GLN A 18 9.487 -5.946 3.077 1.00 14.22 H new ATOM 0 HE22 GLN A 18 10.658 -4.661 2.764 1.00 14.22 H new ATOM 253 N LEU A 19 5.012 -4.965 -2.422 1.00 73.15 N ATOM 254 CA LEU A 19 4.064 -4.223 -3.248 1.00 2.32 C ATOM 255 C LEU A 19 2.770 -4.992 -3.521 1.00 21.42 C ATOM 256 O LEU A 19 1.771 -4.365 -3.874 1.00 53.43 O ATOM 257 CB LEU A 19 4.737 -3.863 -4.582 1.00 1.51 C ATOM 258 CG LEU A 19 5.713 -2.686 -4.481 1.00 45.43 C ATOM 259 CD1 LEU A 19 6.511 -2.577 -5.779 1.00 63.44 C ATOM 260 CD2 LEU A 19 4.976 -1.368 -4.239 1.00 12.54 C ATOM 0 H LEU A 19 5.848 -5.261 -2.925 1.00 73.15 H new ATOM 0 HA LEU A 19 3.786 -3.327 -2.693 1.00 2.32 H new ATOM 0 HB2 LEU A 19 5.272 -4.736 -4.956 1.00 1.51 H new ATOM 0 HB3 LEU A 19 3.966 -3.623 -5.315 1.00 1.51 H new ATOM 0 HG LEU A 19 6.378 -2.870 -3.637 1.00 45.43 H new ATOM 0 HD11 LEU A 19 7.206 -1.740 -5.710 1.00 63.44 H new ATOM 0 HD12 LEU A 19 7.069 -3.499 -5.942 1.00 63.44 H new ATOM 0 HD13 LEU A 19 5.829 -2.413 -6.613 1.00 63.44 H new ATOM 0 HD21 LEU A 19 5.698 -0.554 -4.172 1.00 12.54 H new ATOM 0 HD22 LEU A 19 4.290 -1.178 -5.064 1.00 12.54 H new ATOM 0 HD23 LEU A 19 4.414 -1.431 -3.307 1.00 12.54 H new ATOM 271 N LEU A 20 2.769 -6.323 -3.433 1.00 31.14 N ATOM 272 CA LEU A 20 1.586 -7.148 -3.662 1.00 24.02 C ATOM 273 C LEU A 20 0.757 -7.188 -2.381 1.00 74.32 C ATOM 274 O LEU A 20 -0.460 -7.022 -2.424 1.00 44.21 O ATOM 275 CB LEU A 20 2.024 -8.543 -4.151 1.00 4.31 C ATOM 276 CG LEU A 20 0.915 -9.526 -4.578 1.00 32.04 C ATOM 277 CD1 LEU A 20 0.248 -10.229 -3.394 1.00 10.33 C ATOM 278 CD2 LEU A 20 -0.150 -8.888 -5.484 1.00 22.43 C ATOM 0 H LEU A 20 3.601 -6.863 -3.198 1.00 31.14 H new ATOM 0 HA LEU A 20 0.952 -6.727 -4.443 1.00 24.02 H new ATOM 0 HB2 LEU A 20 2.698 -8.407 -4.997 1.00 4.31 H new ATOM 0 HB3 LEU A 20 2.602 -9.013 -3.355 1.00 4.31 H new ATOM 0 HG LEU A 20 1.437 -10.281 -5.165 1.00 32.04 H new ATOM 0 HD11 LEU A 20 -0.523 -10.907 -3.761 1.00 10.33 H new ATOM 0 HD12 LEU A 20 0.996 -10.796 -2.839 1.00 10.33 H new ATOM 0 HD13 LEU A 20 -0.205 -9.486 -2.738 1.00 10.33 H new ATOM 0 HD21 LEU A 20 -0.899 -9.635 -5.747 1.00 22.43 H new ATOM 0 HD22 LEU A 20 -0.629 -8.063 -4.957 1.00 22.43 H new ATOM 0 HD23 LEU A 20 0.322 -8.513 -6.392 1.00 22.43 H new ATOM 289 N GLU A 21 1.402 -7.351 -1.231 1.00 1.43 N ATOM 290 CA GLU A 21 0.741 -7.326 0.068 1.00 51.34 C ATOM 291 C GLU A 21 0.241 -5.924 0.453 1.00 0.50 C ATOM 292 O GLU A 21 -0.540 -5.780 1.395 1.00 15.11 O ATOM 293 CB GLU A 21 1.711 -7.878 1.111 1.00 35.00 C ATOM 294 CG GLU A 21 1.878 -9.402 0.975 1.00 11.31 C ATOM 295 CD GLU A 21 1.953 -10.084 2.337 1.00 3.11 C ATOM 296 OE1 GLU A 21 0.911 -10.149 3.037 1.00 1.31 O ATOM 297 OE2 GLU A 21 3.070 -10.458 2.758 1.00 52.23 O ATOM 0 H GLU A 21 2.409 -7.506 -1.174 1.00 1.43 H new ATOM 0 HA GLU A 21 -0.152 -7.950 0.019 1.00 51.34 H new ATOM 0 HB2 GLU A 21 2.681 -7.393 1.000 1.00 35.00 H new ATOM 0 HB3 GLU A 21 1.348 -7.638 2.110 1.00 35.00 H new ATOM 0 HG2 GLU A 21 1.041 -9.811 0.409 1.00 11.31 H new ATOM 0 HG3 GLU A 21 2.783 -9.620 0.408 1.00 11.31 H new ATOM 302 N LEU A 22 0.653 -4.887 -0.278 1.00 44.44 N ATOM 303 CA LEU A 22 0.247 -3.508 -0.039 1.00 71.43 C ATOM 304 C LEU A 22 -1.110 -3.257 -0.684 1.00 74.32 C ATOM 305 O LEU A 22 -2.013 -2.723 -0.033 1.00 0.40 O ATOM 306 CB LEU A 22 1.340 -2.558 -0.568 1.00 53.24 C ATOM 307 CG LEU A 22 2.142 -1.796 0.517 1.00 64.34 C ATOM 308 CD1 LEU A 22 2.572 -2.618 1.739 1.00 14.23 C ATOM 309 CD2 LEU A 22 3.412 -1.196 -0.108 1.00 71.32 C ATOM 0 H LEU A 22 1.291 -4.988 -1.068 1.00 44.44 H new ATOM 0 HA LEU A 22 0.136 -3.318 1.029 1.00 71.43 H new ATOM 0 HB2 LEU A 22 2.039 -3.137 -1.172 1.00 53.24 H new ATOM 0 HB3 LEU A 22 0.874 -1.828 -1.230 1.00 53.24 H new ATOM 0 HG LEU A 22 1.445 -1.042 0.884 1.00 64.34 H new ATOM 0 HD11 LEU A 22 3.125 -1.981 2.429 1.00 14.23 H new ATOM 0 HD12 LEU A 22 1.689 -3.015 2.240 1.00 14.23 H new ATOM 0 HD13 LEU A 22 3.208 -3.443 1.417 1.00 14.23 H new ATOM 0 HD21 LEU A 22 3.975 -0.660 0.656 1.00 71.32 H new ATOM 0 HD22 LEU A 22 4.028 -1.996 -0.519 1.00 71.32 H new ATOM 0 HD23 LEU A 22 3.134 -0.506 -0.905 1.00 71.32 H new ATOM 320 N GLU A 23 -1.289 -3.654 -1.949 1.00 50.52 N ATOM 321 CA GLU A 23 -2.578 -3.545 -2.615 1.00 34.21 C ATOM 322 C GLU A 23 -3.632 -4.448 -1.980 1.00 43.14 C ATOM 323 O GLU A 23 -4.804 -4.061 -1.952 1.00 1.42 O ATOM 324 CB GLU A 23 -2.440 -3.769 -4.121 1.00 64.41 C ATOM 325 CG GLU A 23 -1.897 -5.145 -4.520 1.00 23.33 C ATOM 326 CD GLU A 23 -2.564 -5.610 -5.815 1.00 43.40 C ATOM 327 OE1 GLU A 23 -2.366 -4.930 -6.848 1.00 45.13 O ATOM 328 OE2 GLU A 23 -3.391 -6.554 -5.763 1.00 74.04 O ATOM 0 H GLU A 23 -0.551 -4.054 -2.528 1.00 50.52 H new ATOM 0 HA GLU A 23 -2.936 -2.525 -2.475 1.00 34.21 H new ATOM 0 HB2 GLU A 23 -3.416 -3.631 -4.585 1.00 64.41 H new ATOM 0 HB3 GLU A 23 -1.782 -3.002 -4.529 1.00 64.41 H new ATOM 0 HG2 GLU A 23 -0.817 -5.095 -4.655 1.00 23.33 H new ATOM 0 HG3 GLU A 23 -2.086 -5.865 -3.724 1.00 23.33 H new ATOM 333 N LYS A 24 -3.207 -5.578 -1.406 1.00 23.14 N ATOM 334 CA LYS A 24 -4.027 -6.533 -0.673 1.00 70.01 C ATOM 335 C LYS A 24 -4.879 -5.818 0.369 1.00 41.15 C ATOM 336 O LYS A 24 -6.071 -6.085 0.496 1.00 32.03 O ATOM 337 CB LYS A 24 -3.072 -7.547 -0.012 1.00 64.11 C ATOM 338 CG LYS A 24 -3.696 -8.927 0.210 1.00 53.21 C ATOM 339 CD LYS A 24 -2.926 -10.054 -0.500 1.00 42.14 C ATOM 340 CE LYS A 24 -2.928 -9.926 -2.033 1.00 41.54 C ATOM 341 NZ LYS A 24 -4.243 -10.186 -2.655 1.00 52.12 N ATOM 0 H LYS A 24 -2.228 -5.861 -1.446 1.00 23.14 H new ATOM 0 HA LYS A 24 -4.714 -7.048 -1.344 1.00 70.01 H new ATOM 0 HB2 LYS A 24 -2.184 -7.656 -0.635 1.00 64.11 H new ATOM 0 HB3 LYS A 24 -2.741 -7.149 0.947 1.00 64.11 H new ATOM 0 HG2 LYS A 24 -3.732 -9.136 1.279 1.00 53.21 H new ATOM 0 HG3 LYS A 24 -4.726 -8.916 -0.147 1.00 53.21 H new ATOM 0 HD2 LYS A 24 -1.895 -10.059 -0.145 1.00 42.14 H new ATOM 0 HD3 LYS A 24 -3.363 -11.013 -0.223 1.00 42.14 H new ATOM 0 HE2 LYS A 24 -2.601 -8.922 -2.304 1.00 41.54 H new ATOM 0 HE3 LYS A 24 -2.198 -10.622 -2.447 1.00 41.54 H new ATOM 0 HZ1 LYS A 24 -4.166 -10.081 -3.687 1.00 52.12 H new ATOM 0 HZ2 LYS A 24 -4.550 -11.153 -2.427 1.00 52.12 H new ATOM 0 HZ3 LYS A 24 -4.940 -9.507 -2.289 1.00 52.12 H new ATOM 351 N GLU A 25 -4.275 -4.868 1.082 1.00 35.24 N ATOM 352 CA GLU A 25 -4.902 -4.169 2.187 1.00 54.33 C ATOM 353 C GLU A 25 -6.057 -3.263 1.734 1.00 22.30 C ATOM 354 O GLU A 25 -6.835 -2.803 2.569 1.00 73.45 O ATOM 355 CB GLU A 25 -3.819 -3.341 2.904 1.00 55.13 C ATOM 356 CG GLU A 25 -4.032 -3.276 4.414 1.00 34.54 C ATOM 357 CD GLU A 25 -3.822 -4.637 5.069 1.00 34.20 C ATOM 358 OE1 GLU A 25 -2.819 -5.318 4.775 1.00 75.25 O ATOM 359 OE2 GLU A 25 -4.701 -5.040 5.864 1.00 53.11 O ATOM 0 H GLU A 25 -3.319 -4.562 0.899 1.00 35.24 H new ATOM 0 HA GLU A 25 -5.340 -4.905 2.862 1.00 54.33 H new ATOM 0 HB2 GLU A 25 -2.840 -3.774 2.697 1.00 55.13 H new ATOM 0 HB3 GLU A 25 -3.812 -2.329 2.498 1.00 55.13 H new ATOM 0 HG2 GLU A 25 -3.343 -2.552 4.849 1.00 34.54 H new ATOM 0 HG3 GLU A 25 -5.041 -2.922 4.625 1.00 34.54 H new ATOM 364 N PHE A 26 -6.167 -2.941 0.438 1.00 21.32 N ATOM 365 CA PHE A 26 -7.204 -2.037 -0.071 1.00 54.41 C ATOM 366 C PHE A 26 -8.521 -2.764 -0.362 1.00 10.45 C ATOM 367 O PHE A 26 -9.414 -2.176 -0.978 1.00 12.04 O ATOM 368 CB PHE A 26 -6.691 -1.255 -1.303 1.00 23.11 C ATOM 369 CG PHE A 26 -7.207 0.176 -1.432 1.00 33.32 C ATOM 370 CD1 PHE A 26 -7.242 1.025 -0.310 1.00 11.12 C ATOM 371 CD2 PHE A 26 -7.624 0.687 -2.679 1.00 43.12 C ATOM 372 CE1 PHE A 26 -7.715 2.342 -0.418 1.00 24.51 C ATOM 373 CE2 PHE A 26 -8.119 2.002 -2.782 1.00 24.35 C ATOM 374 CZ PHE A 26 -8.174 2.830 -1.647 1.00 42.14 C ATOM 0 H PHE A 26 -5.541 -3.299 -0.284 1.00 21.32 H new ATOM 0 HA PHE A 26 -7.425 -1.316 0.716 1.00 54.41 H new ATOM 0 HB2 PHE A 26 -5.602 -1.229 -1.268 1.00 23.11 H new ATOM 0 HB3 PHE A 26 -6.967 -1.805 -2.202 1.00 23.11 H new ATOM 0 HD1 PHE A 26 -6.900 0.658 0.647 1.00 11.12 H new ATOM 0 HD2 PHE A 26 -7.563 0.066 -3.561 1.00 43.12 H new ATOM 0 HE1 PHE A 26 -7.725 2.982 0.452 1.00 24.51 H new ATOM 0 HE2 PHE A 26 -8.458 2.376 -3.737 1.00 24.35 H new ATOM 0 HZ PHE A 26 -8.567 3.833 -1.723 1.00 42.14 H new ATOM 383 N HIS A 27 -8.642 -4.040 0.018 1.00 1.01 N ATOM 384 CA HIS A 27 -9.847 -4.807 -0.230 1.00 5.44 C ATOM 385 C HIS A 27 -10.913 -4.455 0.805 1.00 22.52 C ATOM 386 O HIS A 27 -11.846 -3.726 0.466 1.00 74.34 O ATOM 387 CB HIS A 27 -9.540 -6.302 -0.350 1.00 30.51 C ATOM 388 CG HIS A 27 -10.226 -6.920 -1.535 1.00 72.31 C ATOM 389 ND1 HIS A 27 -9.595 -7.507 -2.610 1.00 54.44 N ATOM 390 CD2 HIS A 27 -11.576 -6.959 -1.758 1.00 44.42 C ATOM 391 CE1 HIS A 27 -10.549 -7.894 -3.469 1.00 53.34 C ATOM 392 NE2 HIS A 27 -11.771 -7.579 -2.997 1.00 72.50 N ATOM 0 H HIS A 27 -7.909 -4.559 0.502 1.00 1.01 H new ATOM 0 HA HIS A 27 -10.266 -4.534 -1.198 1.00 5.44 H new ATOM 0 HB2 HIS A 27 -8.463 -6.446 -0.438 1.00 30.51 H new ATOM 0 HB3 HIS A 27 -9.857 -6.812 0.560 1.00 30.51 H new ATOM 0 HD2 HIS A 27 -12.346 -6.582 -1.101 1.00 44.42 H new ATOM 0 HE1 HIS A 27 -10.363 -8.390 -4.410 1.00 53.34 H new ATOM 0 HE2 HIS A 27 -12.665 -7.758 -3.454 1.00 72.50 H new ATOM 399 N CYS A 28 -10.791 -4.914 2.056 1.00 44.40 N ATOM 400 CA CYS A 28 -11.796 -4.646 3.071 1.00 12.35 C ATOM 401 C CYS A 28 -11.645 -3.205 3.531 1.00 33.42 C ATOM 402 O CYS A 28 -12.637 -2.470 3.591 1.00 11.43 O ATOM 403 CB CYS A 28 -11.657 -5.598 4.267 1.00 72.40 C ATOM 404 SG CYS A 28 -11.831 -7.327 3.746 1.00 71.33 S ATOM 0 H CYS A 28 -10.002 -5.473 2.382 1.00 44.40 H new ATOM 0 HA CYS A 28 -12.785 -4.807 2.641 1.00 12.35 H new ATOM 0 HB2 CYS A 28 -10.686 -5.453 4.741 1.00 72.40 H new ATOM 0 HB3 CYS A 28 -12.415 -5.362 5.014 1.00 72.40 H new ATOM 0 HG CYS A 28 -11.706 -8.106 4.779 1.00 71.33 H new ATOM 409 N LYS A 29 -10.417 -2.806 3.872 1.00 33.24 N ATOM 410 CA LYS A 29 -10.160 -1.510 4.472 1.00 33.42 C ATOM 411 C LYS A 29 -9.893 -0.451 3.403 1.00 71.44 C ATOM 412 O LYS A 29 -9.597 -0.771 2.248 1.00 75.31 O ATOM 413 CB LYS A 29 -9.009 -1.624 5.486 1.00 34.10 C ATOM 414 CG LYS A 29 -9.386 -2.437 6.738 1.00 64.44 C ATOM 415 CD LYS A 29 -10.140 -1.611 7.790 1.00 74.52 C ATOM 416 CE LYS A 29 -10.196 -2.405 9.099 1.00 33.32 C ATOM 417 NZ LYS A 29 -10.682 -1.590 10.232 1.00 33.23 N ATOM 0 H LYS A 29 -9.581 -3.375 3.738 1.00 33.24 H new ATOM 0 HA LYS A 29 -11.048 -1.183 5.012 1.00 33.42 H new ATOM 0 HB2 LYS A 29 -8.151 -2.090 5.002 1.00 34.10 H new ATOM 0 HB3 LYS A 29 -8.699 -0.624 5.789 1.00 34.10 H new ATOM 0 HG2 LYS A 29 -10.003 -3.285 6.441 1.00 64.44 H new ATOM 0 HG3 LYS A 29 -8.479 -2.844 7.186 1.00 64.44 H new ATOM 0 HD2 LYS A 29 -9.639 -0.656 7.950 1.00 74.52 H new ATOM 0 HD3 LYS A 29 -11.148 -1.387 7.442 1.00 74.52 H new ATOM 0 HE2 LYS A 29 -10.849 -3.268 8.970 1.00 33.32 H new ATOM 0 HE3 LYS A 29 -9.202 -2.789 9.331 1.00 33.32 H new ATOM 0 HZ1 LYS A 29 -10.702 -2.171 11.094 1.00 33.23 H new ATOM 0 HZ2 LYS A 29 -10.046 -0.780 10.375 1.00 33.23 H new ATOM 0 HZ3 LYS A 29 -11.641 -1.245 10.025 1.00 33.23 H new ATOM 427 N LYS A 30 -10.000 0.820 3.794 1.00 61.33 N ATOM 428 CA LYS A 30 -9.683 1.997 2.984 1.00 72.20 C ATOM 429 C LYS A 30 -8.550 2.810 3.606 1.00 31.22 C ATOM 430 O LYS A 30 -7.903 3.577 2.890 1.00 43.10 O ATOM 431 CB LYS A 30 -10.941 2.878 2.835 1.00 23.55 C ATOM 432 CG LYS A 30 -11.972 2.380 1.810 1.00 14.22 C ATOM 433 CD LYS A 30 -11.436 2.356 0.366 1.00 34.22 C ATOM 434 CE LYS A 30 -12.523 2.175 -0.704 1.00 34.31 C ATOM 435 NZ LYS A 30 -13.377 0.996 -0.468 1.00 23.55 N ATOM 0 H LYS A 30 -10.325 1.068 4.728 1.00 61.33 H new ATOM 0 HA LYS A 30 -9.354 1.657 2.002 1.00 72.20 H new ATOM 0 HB2 LYS A 30 -11.428 2.956 3.807 1.00 23.55 H new ATOM 0 HB3 LYS A 30 -10.629 3.884 2.553 1.00 23.55 H new ATOM 0 HG2 LYS A 30 -12.293 1.376 2.087 1.00 14.22 H new ATOM 0 HG3 LYS A 30 -12.853 3.020 1.852 1.00 14.22 H new ATOM 0 HD2 LYS A 30 -10.902 3.287 0.173 1.00 34.22 H new ATOM 0 HD3 LYS A 30 -10.711 1.547 0.272 1.00 34.22 H new ATOM 0 HE2 LYS A 30 -13.147 3.068 -0.734 1.00 34.31 H new ATOM 0 HE3 LYS A 30 -12.050 2.084 -1.682 1.00 34.31 H new ATOM 0 HZ1 LYS A 30 -14.057 0.898 -1.249 1.00 23.55 H new ATOM 0 HZ2 LYS A 30 -12.784 0.143 -0.416 1.00 23.55 H new ATOM 0 HZ3 LYS A 30 -13.892 1.114 0.427 1.00 23.55 H new ATOM 445 N TYR A 31 -8.256 2.656 4.893 1.00 73.23 N ATOM 446 CA TYR A 31 -7.228 3.394 5.622 1.00 62.51 C ATOM 447 C TYR A 31 -6.697 2.487 6.728 1.00 21.40 C ATOM 448 O TYR A 31 -7.294 1.447 7.000 1.00 74.45 O ATOM 449 CB TYR A 31 -7.826 4.693 6.191 1.00 1.10 C ATOM 450 CG TYR A 31 -9.193 4.527 6.836 1.00 71.52 C ATOM 451 CD1 TYR A 31 -9.330 3.903 8.090 1.00 23.30 C ATOM 452 CD2 TYR A 31 -10.342 4.929 6.130 1.00 34.52 C ATOM 453 CE1 TYR A 31 -10.609 3.662 8.619 1.00 64.45 C ATOM 454 CE2 TYR A 31 -11.625 4.697 6.650 1.00 41.42 C ATOM 455 CZ TYR A 31 -11.762 4.053 7.901 1.00 0.13 C ATOM 456 OH TYR A 31 -12.990 3.745 8.392 1.00 14.43 O ATOM 0 H TYR A 31 -8.748 1.985 5.483 1.00 73.23 H new ATOM 0 HA TYR A 31 -6.406 3.676 4.964 1.00 62.51 H new ATOM 0 HB2 TYR A 31 -7.137 5.103 6.930 1.00 1.10 H new ATOM 0 HB3 TYR A 31 -7.904 5.425 5.387 1.00 1.10 H new ATOM 0 HD1 TYR A 31 -8.452 3.609 8.646 1.00 23.30 H new ATOM 0 HD2 TYR A 31 -10.235 5.423 5.175 1.00 34.52 H new ATOM 0 HE1 TYR A 31 -10.712 3.176 9.578 1.00 64.45 H new ATOM 0 HE2 TYR A 31 -12.500 5.008 6.099 1.00 41.42 H new ATOM 0 HH TYR A 31 -13.680 4.083 7.784 1.00 14.43 H new ATOM 465 N LEU A 32 -5.599 2.885 7.372 1.00 42.12 N ATOM 466 CA LEU A 32 -5.008 2.177 8.503 1.00 75.45 C ATOM 467 C LEU A 32 -5.114 3.043 9.746 1.00 60.23 C ATOM 468 O LEU A 32 -5.055 4.274 9.658 1.00 12.22 O ATOM 469 CB LEU A 32 -3.514 1.899 8.241 1.00 0.11 C ATOM 470 CG LEU A 32 -3.204 0.869 7.141 1.00 40.23 C ATOM 471 CD1 LEU A 32 -1.702 0.899 6.841 1.00 55.25 C ATOM 472 CD2 LEU A 32 -3.609 -0.539 7.572 1.00 1.00 C ATOM 0 H LEU A 32 -5.086 3.728 7.114 1.00 42.12 H new ATOM 0 HA LEU A 32 -5.540 1.235 8.639 1.00 75.45 H new ATOM 0 HB2 LEU A 32 -3.030 2.840 7.978 1.00 0.11 H new ATOM 0 HB3 LEU A 32 -3.060 1.556 9.171 1.00 0.11 H new ATOM 0 HG LEU A 32 -3.775 1.128 6.250 1.00 40.23 H new ATOM 0 HD11 LEU A 32 -1.472 0.172 6.062 1.00 55.25 H new ATOM 0 HD12 LEU A 32 -1.418 1.896 6.502 1.00 55.25 H new ATOM 0 HD13 LEU A 32 -1.145 0.651 7.745 1.00 55.25 H new ATOM 0 HD21 LEU A 32 -3.378 -1.244 6.774 1.00 1.00 H new ATOM 0 HD22 LEU A 32 -3.060 -0.816 8.472 1.00 1.00 H new ATOM 0 HD23 LEU A 32 -4.679 -0.563 7.778 1.00 1.00 H new ATOM 483 N SER A 33 -5.143 2.378 10.894 1.00 14.12 N ATOM 484 CA SER A 33 -4.944 2.921 12.226 1.00 44.11 C ATOM 485 C SER A 33 -3.509 3.392 12.451 1.00 33.34 C ATOM 486 O SER A 33 -2.675 3.454 11.543 1.00 21.33 O ATOM 487 CB SER A 33 -5.356 1.815 13.194 1.00 54.02 C ATOM 488 OG SER A 33 -5.427 2.207 14.549 1.00 0.23 O ATOM 0 H SER A 33 -5.319 1.374 10.917 1.00 14.12 H new ATOM 0 HA SER A 33 -5.547 3.816 12.380 1.00 44.11 H new ATOM 0 HB2 SER A 33 -6.330 1.431 12.891 1.00 54.02 H new ATOM 0 HB3 SER A 33 -4.647 0.992 13.106 1.00 54.02 H new ATOM 0 HG SER A 33 -5.698 1.441 15.097 1.00 0.23 H new ATOM 493 N LEU A 34 -3.252 3.761 13.704 1.00 64.51 N ATOM 494 CA LEU A 34 -1.935 3.807 14.309 1.00 62.33 C ATOM 495 C LEU A 34 -1.304 2.418 14.193 1.00 1.42 C ATOM 496 O LEU A 34 -0.341 2.201 13.462 1.00 34.54 O ATOM 497 CB LEU A 34 -2.088 4.270 15.782 1.00 3.11 C ATOM 498 CG LEU A 34 -1.311 5.557 16.077 1.00 0.33 C ATOM 499 CD1 LEU A 34 -1.663 6.097 17.466 1.00 33.31 C ATOM 500 CD2 LEU A 34 0.192 5.297 16.008 1.00 13.41 C ATOM 0 H LEU A 34 -3.991 4.047 14.347 1.00 64.51 H new ATOM 0 HA LEU A 34 -1.278 4.516 13.805 1.00 62.33 H new ATOM 0 HB2 LEU A 34 -3.144 4.429 16.002 1.00 3.11 H new ATOM 0 HB3 LEU A 34 -1.740 3.479 16.446 1.00 3.11 H new ATOM 0 HG LEU A 34 -1.589 6.296 15.325 1.00 0.33 H new ATOM 0 HD11 LEU A 34 -1.100 7.011 17.654 1.00 33.31 H new ATOM 0 HD12 LEU A 34 -2.731 6.312 17.513 1.00 33.31 H new ATOM 0 HD13 LEU A 34 -1.410 5.353 18.221 1.00 33.31 H new ATOM 0 HD21 LEU A 34 0.731 6.220 16.220 1.00 13.41 H new ATOM 0 HD22 LEU A 34 0.465 4.541 16.744 1.00 13.41 H new ATOM 0 HD23 LEU A 34 0.455 4.944 15.011 1.00 13.41 H new ATOM 511 N THR A 35 -1.898 1.462 14.895 1.00 34.22 N ATOM 512 CA THR A 35 -1.288 0.182 15.216 1.00 12.23 C ATOM 513 C THR A 35 -1.168 -0.708 13.972 1.00 12.10 C ATOM 514 O THR A 35 -0.174 -1.408 13.790 1.00 0.40 O ATOM 515 CB THR A 35 -2.141 -0.472 16.322 1.00 62.42 C ATOM 516 OG1 THR A 35 -2.658 0.513 17.210 1.00 40.34 O ATOM 517 CG2 THR A 35 -1.319 -1.467 17.135 1.00 34.33 C ATOM 0 H THR A 35 -2.843 1.560 15.266 1.00 34.22 H new ATOM 0 HA THR A 35 -0.268 0.323 15.574 1.00 12.23 H new ATOM 0 HB THR A 35 -2.961 -0.994 15.828 1.00 62.42 H new ATOM 0 HG1 THR A 35 -3.197 0.078 17.903 1.00 40.34 H new ATOM 0 HG21 THR A 35 -1.946 -1.912 17.907 1.00 34.33 H new ATOM 0 HG22 THR A 35 -0.942 -2.250 16.478 1.00 34.33 H new ATOM 0 HG23 THR A 35 -0.480 -0.950 17.602 1.00 34.33 H new ATOM 525 N GLU A 36 -2.156 -0.655 13.079 1.00 33.33 N ATOM 526 CA GLU A 36 -2.220 -1.507 11.890 1.00 14.14 C ATOM 527 C GLU A 36 -1.048 -1.222 10.940 1.00 24.31 C ATOM 528 O GLU A 36 -0.533 -2.136 10.299 1.00 1.31 O ATOM 529 CB GLU A 36 -3.586 -1.294 11.215 1.00 23.14 C ATOM 530 CG GLU A 36 -4.733 -1.877 12.068 1.00 32.10 C ATOM 531 CD GLU A 36 -6.009 -1.036 12.100 1.00 1.01 C ATOM 532 OE1 GLU A 36 -6.329 -0.348 11.101 1.00 3.04 O ATOM 533 OE2 GLU A 36 -6.626 -0.962 13.192 1.00 3.30 O ATOM 0 H GLU A 36 -2.944 -0.012 13.161 1.00 33.33 H new ATOM 0 HA GLU A 36 -2.126 -2.555 12.174 1.00 14.14 H new ATOM 0 HB2 GLU A 36 -3.753 -0.229 11.057 1.00 23.14 H new ATOM 0 HB3 GLU A 36 -3.585 -1.766 10.232 1.00 23.14 H new ATOM 0 HG2 GLU A 36 -4.979 -2.869 11.689 1.00 32.10 H new ATOM 0 HG3 GLU A 36 -4.376 -2.006 13.090 1.00 32.10 H new ATOM 538 N ARG A 37 -0.562 0.027 10.896 1.00 74.53 N ATOM 539 CA ARG A 37 0.629 0.392 10.130 1.00 0.30 C ATOM 540 C ARG A 37 1.851 -0.365 10.648 1.00 13.44 C ATOM 541 O ARG A 37 2.685 -0.773 9.844 1.00 54.11 O ATOM 542 CB ARG A 37 0.826 1.917 10.214 1.00 0.10 C ATOM 543 CG ARG A 37 2.041 2.431 9.419 1.00 35.40 C ATOM 544 CD ARG A 37 2.222 3.951 9.553 1.00 12.41 C ATOM 545 NE ARG A 37 2.393 4.382 10.956 1.00 51.01 N ATOM 546 CZ ARG A 37 1.593 5.189 11.663 1.00 41.01 C ATOM 547 NH1 ARG A 37 0.565 5.824 11.112 1.00 61.42 N ATOM 548 NH2 ARG A 37 1.843 5.374 12.947 1.00 33.11 N ATOM 0 H ARG A 37 -0.987 0.810 11.392 1.00 74.53 H new ATOM 0 HA ARG A 37 0.500 0.112 9.084 1.00 0.30 H new ATOM 0 HB2 ARG A 37 -0.073 2.411 9.846 1.00 0.10 H new ATOM 0 HB3 ARG A 37 0.941 2.202 11.260 1.00 0.10 H new ATOM 0 HG2 ARG A 37 2.942 1.927 9.770 1.00 35.40 H new ATOM 0 HG3 ARG A 37 1.920 2.173 8.367 1.00 35.40 H new ATOM 0 HD2 ARG A 37 3.091 4.262 8.973 1.00 12.41 H new ATOM 0 HD3 ARG A 37 1.356 4.455 9.125 1.00 12.41 H new ATOM 0 HE ARG A 37 3.215 4.023 11.441 1.00 51.01 H new ATOM 0 HH11 ARG A 37 0.364 5.704 10.119 1.00 61.42 H new ATOM 0 HH12 ARG A 37 -0.024 6.432 11.682 1.00 61.42 H new ATOM 0 HH21 ARG A 37 2.636 4.905 13.385 1.00 33.11 H new ATOM 0 HH22 ARG A 37 1.243 5.986 13.500 1.00 33.11 H new ATOM 559 N SER A 38 1.977 -0.519 11.968 1.00 72.51 N ATOM 560 CA SER A 38 3.094 -1.215 12.582 1.00 14.44 C ATOM 561 C SER A 38 3.034 -2.703 12.214 1.00 72.12 C ATOM 562 O SER A 38 4.063 -3.258 11.837 1.00 22.24 O ATOM 563 CB SER A 38 3.063 -0.960 14.095 1.00 51.44 C ATOM 564 OG SER A 38 4.175 -1.507 14.775 1.00 24.43 O ATOM 0 H SER A 38 1.299 -0.159 12.639 1.00 72.51 H new ATOM 0 HA SER A 38 4.048 -0.841 12.210 1.00 14.44 H new ATOM 0 HB2 SER A 38 3.028 0.114 14.275 1.00 51.44 H new ATOM 0 HB3 SER A 38 2.148 -1.383 14.509 1.00 51.44 H new ATOM 0 HG SER A 38 4.101 -1.312 15.733 1.00 24.43 H new ATOM 569 N GLN A 39 1.856 -3.341 12.261 1.00 62.31 N ATOM 570 CA GLN A 39 1.738 -4.769 11.955 1.00 51.51 C ATOM 571 C GLN A 39 2.167 -5.070 10.519 1.00 35.44 C ATOM 572 O GLN A 39 2.912 -6.024 10.296 1.00 34.43 O ATOM 573 CB GLN A 39 0.316 -5.288 12.228 1.00 21.04 C ATOM 574 CG GLN A 39 -0.050 -5.114 13.706 1.00 13.42 C ATOM 575 CD GLN A 39 -1.082 -6.124 14.202 1.00 64.45 C ATOM 576 OE1 GLN A 39 -0.784 -6.997 15.009 1.00 74.02 O ATOM 577 NE2 GLN A 39 -2.336 -6.034 13.800 1.00 62.32 N ATOM 0 H GLN A 39 0.975 -2.890 12.508 1.00 62.31 H new ATOM 0 HA GLN A 39 2.417 -5.300 12.622 1.00 51.51 H new ATOM 0 HB2 GLN A 39 -0.399 -4.750 11.605 1.00 21.04 H new ATOM 0 HB3 GLN A 39 0.249 -6.341 11.953 1.00 21.04 H new ATOM 0 HG2 GLN A 39 0.854 -5.204 14.309 1.00 13.42 H new ATOM 0 HG3 GLN A 39 -0.436 -4.107 13.860 1.00 13.42 H new ATOM 0 HE21 GLN A 39 -2.606 -5.315 13.129 1.00 62.32 H new ATOM 0 HE22 GLN A 39 -3.035 -6.684 14.160 1.00 62.32 H new ATOM 584 N ILE A 40 1.730 -4.252 9.560 1.00 54.31 N ATOM 585 CA ILE A 40 2.117 -4.386 8.155 1.00 31.01 C ATOM 586 C ILE A 40 3.630 -4.185 8.028 1.00 55.55 C ATOM 587 O ILE A 40 4.302 -4.967 7.356 1.00 32.22 O ATOM 588 CB ILE A 40 1.307 -3.384 7.299 1.00 64.04 C ATOM 589 CG1 ILE A 40 -0.179 -3.806 7.317 1.00 62.12 C ATOM 590 CG2 ILE A 40 1.825 -3.299 5.851 1.00 31.32 C ATOM 591 CD1 ILE A 40 -1.126 -2.724 6.816 1.00 74.43 C ATOM 0 H ILE A 40 1.094 -3.474 9.737 1.00 54.31 H new ATOM 0 HA ILE A 40 1.888 -5.385 7.784 1.00 31.01 H new ATOM 0 HB ILE A 40 1.424 -2.390 7.730 1.00 64.04 H new ATOM 0 HG12 ILE A 40 -0.302 -4.698 6.703 1.00 62.12 H new ATOM 0 HG13 ILE A 40 -0.458 -4.079 8.335 1.00 62.12 H new ATOM 0 HG21 ILE A 40 1.224 -2.583 5.291 1.00 31.32 H new ATOM 0 HG22 ILE A 40 2.866 -2.974 5.855 1.00 31.32 H new ATOM 0 HG23 ILE A 40 1.753 -4.280 5.381 1.00 31.32 H new ATOM 0 HD11 ILE A 40 -2.152 -3.091 6.857 1.00 74.43 H new ATOM 0 HD12 ILE A 40 -1.032 -1.838 7.445 1.00 74.43 H new ATOM 0 HD13 ILE A 40 -0.873 -2.467 5.787 1.00 74.43 H new ATOM 602 N ALA A 41 4.166 -3.138 8.667 1.00 43.33 N ATOM 603 CA ALA A 41 5.587 -2.838 8.634 1.00 44.33 C ATOM 604 C ALA A 41 6.406 -4.026 9.151 1.00 3.14 C ATOM 605 O ALA A 41 7.386 -4.413 8.518 1.00 62.25 O ATOM 606 CB ALA A 41 5.861 -1.551 9.421 1.00 2.51 C ATOM 0 H ALA A 41 3.618 -2.479 9.220 1.00 43.33 H new ATOM 0 HA ALA A 41 5.900 -2.670 7.603 1.00 44.33 H new ATOM 0 HB1 ALA A 41 6.928 -1.328 9.395 1.00 2.51 H new ATOM 0 HB2 ALA A 41 5.307 -0.726 8.973 1.00 2.51 H new ATOM 0 HB3 ALA A 41 5.543 -1.682 10.455 1.00 2.51 H new ATOM 612 N HIS A 42 5.992 -4.624 10.271 1.00 64.35 N ATOM 613 CA HIS A 42 6.602 -5.823 10.827 1.00 54.51 C ATOM 614 C HIS A 42 6.570 -6.950 9.795 1.00 12.13 C ATOM 615 O HIS A 42 7.635 -7.410 9.381 1.00 0.12 O ATOM 616 CB HIS A 42 5.888 -6.233 12.127 1.00 23.31 C ATOM 617 CG HIS A 42 6.236 -5.427 13.352 1.00 23.00 C ATOM 618 ND1 HIS A 42 6.106 -5.885 14.642 1.00 73.24 N ATOM 619 CD2 HIS A 42 6.777 -4.168 13.409 1.00 12.30 C ATOM 620 CE1 HIS A 42 6.578 -4.931 15.456 1.00 62.05 C ATOM 621 NE2 HIS A 42 7.025 -3.872 14.755 1.00 62.05 N ATOM 0 H HIS A 42 5.208 -4.277 10.824 1.00 64.35 H new ATOM 0 HA HIS A 42 7.644 -5.615 11.072 1.00 54.51 H new ATOM 0 HB2 HIS A 42 4.812 -6.165 11.965 1.00 23.31 H new ATOM 0 HB3 HIS A 42 6.115 -7.280 12.328 1.00 23.31 H new ATOM 0 HD2 HIS A 42 6.976 -3.521 12.567 1.00 12.30 H new ATOM 0 HE1 HIS A 42 6.597 -5.002 16.533 1.00 62.05 H new ATOM 0 HE2 HIS A 42 7.456 -3.026 15.128 1.00 62.05 H new ATOM 628 N ALA A 43 5.371 -7.370 9.372 1.00 64.15 N ATOM 629 CA ALA A 43 5.166 -8.548 8.534 1.00 54.12 C ATOM 630 C ALA A 43 6.022 -8.485 7.277 1.00 62.21 C ATOM 631 O ALA A 43 6.680 -9.465 6.928 1.00 72.22 O ATOM 632 CB ALA A 43 3.682 -8.679 8.164 1.00 2.33 C ATOM 0 H ALA A 43 4.504 -6.889 9.609 1.00 64.15 H new ATOM 0 HA ALA A 43 5.470 -9.427 9.102 1.00 54.12 H new ATOM 0 HB1 ALA A 43 3.539 -9.560 7.539 1.00 2.33 H new ATOM 0 HB2 ALA A 43 3.088 -8.778 9.072 1.00 2.33 H new ATOM 0 HB3 ALA A 43 3.364 -7.791 7.617 1.00 2.33 H new ATOM 638 N LEU A 44 6.017 -7.333 6.603 1.00 3.54 N ATOM 639 CA LEU A 44 6.700 -7.162 5.329 1.00 55.52 C ATOM 640 C LEU A 44 8.178 -6.823 5.473 1.00 35.23 C ATOM 641 O LEU A 44 8.892 -6.882 4.474 1.00 63.23 O ATOM 642 CB LEU A 44 5.981 -6.074 4.520 1.00 14.33 C ATOM 643 CG LEU A 44 4.552 -6.472 4.113 1.00 33.00 C ATOM 644 CD1 LEU A 44 3.941 -5.350 3.274 1.00 73.01 C ATOM 645 CD2 LEU A 44 4.531 -7.774 3.307 1.00 74.04 C ATOM 0 H LEU A 44 5.537 -6.494 6.930 1.00 3.54 H new ATOM 0 HA LEU A 44 6.662 -8.119 4.809 1.00 55.52 H new ATOM 0 HB2 LEU A 44 5.943 -5.157 5.108 1.00 14.33 H new ATOM 0 HB3 LEU A 44 6.560 -5.854 3.623 1.00 14.33 H new ATOM 0 HG LEU A 44 3.973 -6.632 5.023 1.00 33.00 H new ATOM 0 HD11 LEU A 44 2.928 -5.625 2.982 1.00 73.01 H new ATOM 0 HD12 LEU A 44 3.913 -4.431 3.860 1.00 73.01 H new ATOM 0 HD13 LEU A 44 4.546 -5.192 2.381 1.00 73.01 H new ATOM 0 HD21 LEU A 44 3.503 -8.020 3.039 1.00 74.04 H new ATOM 0 HD22 LEU A 44 5.122 -7.650 2.400 1.00 74.04 H new ATOM 0 HD23 LEU A 44 4.952 -8.580 3.907 1.00 74.04 H new ATOM 656 N LYS A 45 8.655 -6.488 6.673 1.00 53.41 N ATOM 657 CA LYS A 45 9.948 -5.855 6.915 1.00 54.33 C ATOM 658 C LYS A 45 10.052 -4.533 6.147 1.00 20.00 C ATOM 659 O LYS A 45 10.926 -4.344 5.297 1.00 35.30 O ATOM 660 CB LYS A 45 11.107 -6.837 6.653 1.00 0.21 C ATOM 661 CG LYS A 45 12.268 -6.505 7.597 1.00 21.44 C ATOM 662 CD LYS A 45 13.509 -7.366 7.344 1.00 22.43 C ATOM 663 CE LYS A 45 14.677 -6.718 8.091 1.00 21.11 C ATOM 664 NZ LYS A 45 15.905 -7.530 8.053 1.00 13.24 N ATOM 0 H LYS A 45 8.131 -6.657 7.532 1.00 53.41 H new ATOM 0 HA LYS A 45 10.031 -5.593 7.970 1.00 54.33 H new ATOM 0 HB2 LYS A 45 10.774 -7.863 6.812 1.00 0.21 H new ATOM 0 HB3 LYS A 45 11.433 -6.765 5.616 1.00 0.21 H new ATOM 0 HG2 LYS A 45 12.532 -5.454 7.483 1.00 21.44 H new ATOM 0 HG3 LYS A 45 11.941 -6.642 8.628 1.00 21.44 H new ATOM 0 HD2 LYS A 45 13.347 -8.385 7.695 1.00 22.43 H new ATOM 0 HD3 LYS A 45 13.723 -7.427 6.277 1.00 22.43 H new ATOM 0 HE2 LYS A 45 14.881 -5.740 7.656 1.00 21.11 H new ATOM 0 HE3 LYS A 45 14.390 -6.552 9.129 1.00 21.11 H new ATOM 0 HZ1 LYS A 45 16.661 -7.041 8.575 1.00 13.24 H new ATOM 0 HZ2 LYS A 45 15.723 -8.455 8.492 1.00 13.24 H new ATOM 0 HZ3 LYS A 45 16.200 -7.668 7.065 1.00 13.24 H new ATOM 674 N LEU A 46 9.156 -3.604 6.463 1.00 1.33 N ATOM 675 CA LEU A 46 9.156 -2.220 6.031 1.00 73.12 C ATOM 676 C LEU A 46 9.260 -1.336 7.265 1.00 3.33 C ATOM 677 O LEU A 46 9.149 -1.788 8.403 1.00 24.03 O ATOM 678 CB LEU A 46 7.854 -1.924 5.265 1.00 0.12 C ATOM 679 CG LEU A 46 7.859 -2.436 3.819 1.00 63.33 C ATOM 680 CD1 LEU A 46 6.440 -2.385 3.246 1.00 74.11 C ATOM 681 CD2 LEU A 46 8.784 -1.620 2.909 1.00 64.41 C ATOM 0 H LEU A 46 8.362 -3.816 7.067 1.00 1.33 H new ATOM 0 HA LEU A 46 9.999 -2.023 5.368 1.00 73.12 H new ATOM 0 HB2 LEU A 46 7.018 -2.377 5.798 1.00 0.12 H new ATOM 0 HB3 LEU A 46 7.683 -0.848 5.259 1.00 0.12 H new ATOM 0 HG LEU A 46 8.231 -3.460 3.848 1.00 63.33 H new ATOM 0 HD11 LEU A 46 6.449 -2.750 2.219 1.00 74.11 H new ATOM 0 HD12 LEU A 46 5.782 -3.012 3.848 1.00 74.11 H new ATOM 0 HD13 LEU A 46 6.078 -1.357 3.263 1.00 74.11 H new ATOM 0 HD21 LEU A 46 8.749 -2.025 1.898 1.00 64.41 H new ATOM 0 HD22 LEU A 46 8.456 -0.581 2.895 1.00 64.41 H new ATOM 0 HD23 LEU A 46 9.805 -1.673 3.286 1.00 64.41 H new ATOM 692 N SER A 47 9.424 -0.043 7.017 1.00 2.12 N ATOM 693 CA SER A 47 9.341 0.985 8.042 1.00 54.44 C ATOM 694 C SER A 47 7.989 1.686 7.920 1.00 41.45 C ATOM 695 O SER A 47 7.437 1.758 6.820 1.00 53.11 O ATOM 696 CB SER A 47 10.473 1.990 7.841 1.00 2.54 C ATOM 697 OG SER A 47 11.743 1.362 7.808 1.00 73.32 O ATOM 0 H SER A 47 9.621 0.324 6.086 1.00 2.12 H new ATOM 0 HA SER A 47 9.435 0.542 9.033 1.00 54.44 H new ATOM 0 HB2 SER A 47 10.314 2.534 6.910 1.00 2.54 H new ATOM 0 HB3 SER A 47 10.453 2.724 8.646 1.00 2.54 H new ATOM 0 HG SER A 47 12.439 2.039 7.676 1.00 73.32 H new ATOM 702 N GLU A 48 7.489 2.281 9.007 1.00 1.43 N ATOM 703 CA GLU A 48 6.190 2.962 9.043 1.00 62.42 C ATOM 704 C GLU A 48 6.017 3.961 7.903 1.00 13.32 C ATOM 705 O GLU A 48 4.935 4.056 7.340 1.00 15.31 O ATOM 706 CB GLU A 48 6.035 3.749 10.349 1.00 31.40 C ATOM 707 CG GLU A 48 5.526 2.912 11.517 1.00 34.32 C ATOM 708 CD GLU A 48 5.546 3.770 12.775 1.00 63.43 C ATOM 709 OE1 GLU A 48 4.562 4.515 12.986 1.00 75.24 O ATOM 710 OE2 GLU A 48 6.580 3.754 13.487 1.00 43.02 O ATOM 0 H GLU A 48 7.982 2.304 9.900 1.00 1.43 H new ATOM 0 HA GLU A 48 5.441 2.176 8.953 1.00 62.42 H new ATOM 0 HB2 GLU A 48 6.999 4.182 10.618 1.00 31.40 H new ATOM 0 HB3 GLU A 48 5.348 4.579 10.183 1.00 31.40 H new ATOM 0 HG2 GLU A 48 4.515 2.558 11.316 1.00 34.32 H new ATOM 0 HG3 GLU A 48 6.152 2.030 11.651 1.00 34.32 H new ATOM 715 N VAL A 49 7.059 4.723 7.587 1.00 64.25 N ATOM 716 CA VAL A 49 7.023 5.791 6.599 1.00 75.23 C ATOM 717 C VAL A 49 6.880 5.181 5.213 1.00 55.24 C ATOM 718 O VAL A 49 6.082 5.684 4.429 1.00 75.32 O ATOM 719 CB VAL A 49 8.277 6.668 6.745 1.00 32.12 C ATOM 720 CG1 VAL A 49 8.539 7.581 5.548 1.00 60.33 C ATOM 721 CG2 VAL A 49 8.126 7.543 7.993 1.00 44.44 C ATOM 0 H VAL A 49 7.974 4.611 8.023 1.00 64.25 H new ATOM 0 HA VAL A 49 6.163 6.441 6.757 1.00 75.23 H new ATOM 0 HB VAL A 49 9.124 5.986 6.817 1.00 32.12 H new ATOM 0 HG11 VAL A 49 9.440 8.167 5.728 1.00 60.33 H new ATOM 0 HG12 VAL A 49 8.672 6.976 4.651 1.00 60.33 H new ATOM 0 HG13 VAL A 49 7.691 8.252 5.410 1.00 60.33 H new ATOM 0 HG21 VAL A 49 9.010 8.170 8.107 1.00 44.44 H new ATOM 0 HG22 VAL A 49 7.244 8.175 7.890 1.00 44.44 H new ATOM 0 HG23 VAL A 49 8.016 6.908 8.872 1.00 44.44 H new ATOM 731 N GLN A 50 7.591 4.090 4.916 1.00 2.04 N ATOM 732 CA GLN A 50 7.453 3.421 3.636 1.00 13.41 C ATOM 733 C GLN A 50 6.007 2.958 3.450 1.00 3.31 C ATOM 734 O GLN A 50 5.458 3.093 2.357 1.00 72.15 O ATOM 735 CB GLN A 50 8.388 2.203 3.569 1.00 34.43 C ATOM 736 CG GLN A 50 9.893 2.497 3.694 1.00 75.01 C ATOM 737 CD GLN A 50 10.757 1.922 2.567 1.00 34.30 C ATOM 738 OE1 GLN A 50 11.869 1.472 2.821 1.00 3.20 O ATOM 739 NE2 GLN A 50 10.321 1.920 1.316 1.00 61.15 N ATOM 0 H GLN A 50 8.265 3.658 5.548 1.00 2.04 H new ATOM 0 HA GLN A 50 7.720 4.121 2.844 1.00 13.41 H new ATOM 0 HB2 GLN A 50 8.107 1.511 4.362 1.00 34.43 H new ATOM 0 HB3 GLN A 50 8.216 1.690 2.623 1.00 34.43 H new ATOM 0 HG2 GLN A 50 10.036 3.577 3.727 1.00 75.01 H new ATOM 0 HG3 GLN A 50 10.249 2.099 4.644 1.00 75.01 H new ATOM 0 HE21 GLN A 50 9.397 2.293 1.097 1.00 61.15 H new ATOM 0 HE22 GLN A 50 10.909 1.546 0.572 1.00 61.15 H new ATOM 746 N VAL A 51 5.392 2.424 4.511 1.00 24.11 N ATOM 747 CA VAL A 51 3.996 1.992 4.447 1.00 13.31 C ATOM 748 C VAL A 51 3.132 3.240 4.212 1.00 72.34 C ATOM 749 O VAL A 51 2.424 3.350 3.211 1.00 20.12 O ATOM 750 CB VAL A 51 3.609 1.195 5.717 1.00 33.43 C ATOM 751 CG1 VAL A 51 2.163 0.678 5.652 1.00 52.42 C ATOM 752 CG2 VAL A 51 4.532 -0.017 5.936 1.00 74.43 C ATOM 0 H VAL A 51 5.837 2.282 5.418 1.00 24.11 H new ATOM 0 HA VAL A 51 3.831 1.302 3.620 1.00 13.31 H new ATOM 0 HB VAL A 51 3.714 1.896 6.545 1.00 33.43 H new ATOM 0 HG11 VAL A 51 1.933 0.125 6.563 1.00 52.42 H new ATOM 0 HG12 VAL A 51 1.479 1.521 5.557 1.00 52.42 H new ATOM 0 HG13 VAL A 51 2.050 0.021 4.790 1.00 52.42 H new ATOM 0 HG21 VAL A 51 4.227 -0.549 6.837 1.00 74.43 H new ATOM 0 HG22 VAL A 51 4.463 -0.686 5.079 1.00 74.43 H new ATOM 0 HG23 VAL A 51 5.561 0.325 6.048 1.00 74.43 H new ATOM 762 N LYS A 52 3.244 4.217 5.114 1.00 21.42 N ATOM 763 CA LYS A 52 2.493 5.463 5.147 1.00 60.14 C ATOM 764 C LYS A 52 2.495 6.167 3.797 1.00 51.13 C ATOM 765 O LYS A 52 1.416 6.558 3.365 1.00 4.41 O ATOM 766 CB LYS A 52 3.063 6.316 6.291 1.00 24.52 C ATOM 767 CG LYS A 52 2.559 7.757 6.401 1.00 51.03 C ATOM 768 CD LYS A 52 3.104 8.376 7.700 1.00 62.35 C ATOM 769 CE LYS A 52 3.078 9.902 7.616 1.00 53.01 C ATOM 770 NZ LYS A 52 3.457 10.527 8.907 1.00 4.34 N ATOM 0 H LYS A 52 3.905 4.150 5.888 1.00 21.42 H new ATOM 0 HA LYS A 52 1.438 5.271 5.343 1.00 60.14 H new ATOM 0 HB2 LYS A 52 2.847 5.809 7.231 1.00 24.52 H new ATOM 0 HB3 LYS A 52 4.147 6.344 6.185 1.00 24.52 H new ATOM 0 HG2 LYS A 52 2.887 8.338 5.539 1.00 51.03 H new ATOM 0 HG3 LYS A 52 1.469 7.776 6.402 1.00 51.03 H new ATOM 0 HD2 LYS A 52 2.506 8.042 8.548 1.00 62.35 H new ATOM 0 HD3 LYS A 52 4.124 8.032 7.874 1.00 62.35 H new ATOM 0 HE2 LYS A 52 3.761 10.236 6.835 1.00 53.01 H new ATOM 0 HE3 LYS A 52 2.080 10.234 7.329 1.00 53.01 H new ATOM 0 HZ1 LYS A 52 3.428 11.562 8.813 1.00 4.34 H new ATOM 0 HZ2 LYS A 52 2.790 10.228 9.647 1.00 4.34 H new ATOM 0 HZ3 LYS A 52 4.419 10.229 9.168 1.00 4.34 H new ATOM 780 N ILE A 53 3.644 6.351 3.142 1.00 35.20 N ATOM 781 CA ILE A 53 3.771 7.041 1.857 1.00 23.41 C ATOM 782 C ILE A 53 3.007 6.285 0.769 1.00 62.34 C ATOM 783 O ILE A 53 2.188 6.894 0.075 1.00 44.12 O ATOM 784 CB ILE A 53 5.269 7.240 1.503 1.00 4.23 C ATOM 785 CG1 ILE A 53 5.884 8.240 2.507 1.00 23.51 C ATOM 786 CG2 ILE A 53 5.456 7.767 0.067 1.00 74.43 C ATOM 787 CD1 ILE A 53 7.391 8.464 2.372 1.00 14.41 C ATOM 0 H ILE A 53 4.537 6.014 3.502 1.00 35.20 H new ATOM 0 HA ILE A 53 3.323 8.032 1.930 1.00 23.41 H new ATOM 0 HB ILE A 53 5.769 6.273 1.563 1.00 4.23 H new ATOM 0 HG12 ILE A 53 5.380 9.200 2.393 1.00 23.51 H new ATOM 0 HG13 ILE A 53 5.675 7.889 3.517 1.00 23.51 H new ATOM 0 HG21 ILE A 53 6.519 7.892 -0.139 1.00 74.43 H new ATOM 0 HG22 ILE A 53 5.030 7.055 -0.640 1.00 74.43 H new ATOM 0 HG23 ILE A 53 4.951 8.727 -0.037 1.00 74.43 H new ATOM 0 HD11 ILE A 53 7.721 9.182 3.123 1.00 14.41 H new ATOM 0 HD12 ILE A 53 7.914 7.519 2.520 1.00 14.41 H new ATOM 0 HD13 ILE A 53 7.614 8.850 1.377 1.00 14.41 H new ATOM 798 N TRP A 54 3.250 4.982 0.590 1.00 4.42 N ATOM 799 CA TRP A 54 2.567 4.245 -0.467 1.00 12.02 C ATOM 800 C TRP A 54 1.056 4.282 -0.237 1.00 72.31 C ATOM 801 O TRP A 54 0.299 4.592 -1.165 1.00 24.12 O ATOM 802 CB TRP A 54 3.068 2.806 -0.555 1.00 74.35 C ATOM 803 CG TRP A 54 2.433 2.045 -1.675 1.00 22.13 C ATOM 804 CD1 TRP A 54 2.903 1.926 -2.934 1.00 44.21 C ATOM 805 CD2 TRP A 54 1.185 1.303 -1.660 1.00 35.11 C ATOM 806 NE1 TRP A 54 2.092 1.084 -3.659 1.00 15.20 N ATOM 807 CE2 TRP A 54 0.981 0.709 -2.939 1.00 1.33 C ATOM 808 CE3 TRP A 54 0.211 1.070 -0.674 1.00 73.11 C ATOM 809 CZ2 TRP A 54 -0.152 -0.062 -3.233 1.00 30.42 C ATOM 810 CZ3 TRP A 54 -0.929 0.309 -0.951 1.00 51.02 C ATOM 811 CH2 TRP A 54 -1.114 -0.246 -2.227 1.00 63.31 C ATOM 0 H TRP A 54 3.899 4.431 1.151 1.00 4.42 H new ATOM 0 HA TRP A 54 2.790 4.726 -1.419 1.00 12.02 H new ATOM 0 HB2 TRP A 54 4.150 2.809 -0.690 1.00 74.35 H new ATOM 0 HB3 TRP A 54 2.866 2.296 0.387 1.00 74.35 H new ATOM 0 HD1 TRP A 54 3.785 2.419 -3.316 1.00 44.21 H new ATOM 0 HE1 TRP A 54 2.290 0.776 -4.611 1.00 15.20 H new ATOM 0 HE3 TRP A 54 0.345 1.485 0.314 1.00 73.11 H new ATOM 0 HZ2 TRP A 54 -0.282 -0.504 -4.210 1.00 30.42 H new ATOM 0 HZ3 TRP A 54 -1.669 0.148 -0.181 1.00 51.02 H new ATOM 0 HH2 TRP A 54 -2.005 -0.820 -2.437 1.00 63.31 H new ATOM 821 N PHE A 55 0.615 4.019 0.999 1.00 40.45 N ATOM 822 CA PHE A 55 -0.789 4.097 1.370 1.00 41.25 C ATOM 823 C PHE A 55 -1.318 5.494 1.049 1.00 40.45 C ATOM 824 O PHE A 55 -2.357 5.604 0.399 1.00 4.04 O ATOM 825 CB PHE A 55 -1.002 3.727 2.849 1.00 41.01 C ATOM 826 CG PHE A 55 -1.206 2.244 3.115 1.00 73.35 C ATOM 827 CD1 PHE A 55 -0.160 1.324 2.918 1.00 3.43 C ATOM 828 CD2 PHE A 55 -2.458 1.773 3.554 1.00 32.12 C ATOM 829 CE1 PHE A 55 -0.380 -0.047 3.121 1.00 1.32 C ATOM 830 CE2 PHE A 55 -2.690 0.395 3.703 1.00 13.12 C ATOM 831 CZ PHE A 55 -1.645 -0.516 3.485 1.00 11.03 C ATOM 0 H PHE A 55 1.229 3.746 1.766 1.00 40.45 H new ATOM 0 HA PHE A 55 -1.354 3.369 0.788 1.00 41.25 H new ATOM 0 HB2 PHE A 55 -0.140 4.069 3.422 1.00 41.01 H new ATOM 0 HB3 PHE A 55 -1.869 4.271 3.223 1.00 41.01 H new ATOM 0 HD1 PHE A 55 0.814 1.674 2.610 1.00 3.43 H new ATOM 0 HD2 PHE A 55 -3.246 2.476 3.778 1.00 32.12 H new ATOM 0 HE1 PHE A 55 0.435 -0.745 2.995 1.00 1.32 H new ATOM 0 HE2 PHE A 55 -3.670 0.038 3.984 1.00 13.12 H new ATOM 0 HZ PHE A 55 -1.818 -1.576 3.598 1.00 11.03 H new ATOM 840 N GLN A 56 -0.597 6.547 1.437 1.00 55.02 N ATOM 841 CA GLN A 56 -0.990 7.936 1.247 1.00 13.32 C ATOM 842 C GLN A 56 -1.296 8.213 -0.224 1.00 11.41 C ATOM 843 O GLN A 56 -2.290 8.882 -0.506 1.00 3.34 O ATOM 844 CB GLN A 56 0.093 8.905 1.774 1.00 40.34 C ATOM 845 CG GLN A 56 -0.136 9.429 3.209 1.00 62.31 C ATOM 846 CD GLN A 56 0.093 10.934 3.261 1.00 34.30 C ATOM 847 OE1 GLN A 56 -0.713 11.711 2.752 1.00 55.14 O ATOM 848 NE2 GLN A 56 1.200 11.386 3.829 1.00 14.34 N ATOM 0 H GLN A 56 0.303 6.449 1.906 1.00 55.02 H new ATOM 0 HA GLN A 56 -1.897 8.108 1.826 1.00 13.32 H new ATOM 0 HB2 GLN A 56 1.058 8.400 1.738 1.00 40.34 H new ATOM 0 HB3 GLN A 56 0.155 9.758 1.098 1.00 40.34 H new ATOM 0 HG2 GLN A 56 -1.151 9.197 3.531 1.00 62.31 H new ATOM 0 HG3 GLN A 56 0.541 8.926 3.900 1.00 62.31 H new ATOM 0 HE21 GLN A 56 1.862 10.733 4.248 1.00 14.34 H new ATOM 0 HE22 GLN A 56 1.391 12.388 3.848 1.00 14.34 H new ATOM 855 N ASN A 57 -0.490 7.692 -1.154 1.00 60.23 N ATOM 856 CA ASN A 57 -0.670 7.926 -2.580 1.00 12.43 C ATOM 857 C ASN A 57 -1.870 7.145 -3.122 1.00 3.45 C ATOM 858 O ASN A 57 -2.688 7.695 -3.858 1.00 63.51 O ATOM 859 CB ASN A 57 0.634 7.587 -3.324 1.00 1.22 C ATOM 860 CG ASN A 57 1.484 8.834 -3.549 1.00 62.43 C ATOM 861 OD1 ASN A 57 0.966 9.876 -3.948 1.00 41.41 O ATOM 862 ND2 ASN A 57 2.777 8.784 -3.290 1.00 33.52 N ATOM 0 H ASN A 57 0.307 7.095 -0.933 1.00 60.23 H new ATOM 0 HA ASN A 57 -0.891 8.980 -2.748 1.00 12.43 H new ATOM 0 HB2 ASN A 57 1.203 6.855 -2.750 1.00 1.22 H new ATOM 0 HB3 ASN A 57 0.399 7.127 -4.284 1.00 1.22 H new ATOM 0 HD21 ASN A 57 3.356 9.614 -3.420 1.00 33.52 H new ATOM 0 HD22 ASN A 57 3.198 7.916 -2.960 1.00 33.52 H new ATOM 868 N ARG A 58 -2.046 5.885 -2.712 1.00 15.34 N ATOM 869 CA ARG A 58 -3.235 5.094 -3.057 1.00 62.54 C ATOM 870 C ARG A 58 -4.508 5.796 -2.584 1.00 73.33 C ATOM 871 O ARG A 58 -5.463 5.934 -3.347 1.00 1.43 O ATOM 872 CB ARG A 58 -3.105 3.683 -2.452 1.00 74.43 C ATOM 873 CG ARG A 58 -2.761 2.608 -3.495 1.00 10.02 C ATOM 874 CD ARG A 58 -3.969 2.056 -4.278 1.00 63.24 C ATOM 875 NE ARG A 58 -3.604 0.907 -5.139 1.00 21.15 N ATOM 876 CZ ARG A 58 -2.951 0.956 -6.311 1.00 51.03 C ATOM 877 NH1 ARG A 58 -2.573 2.135 -6.802 1.00 42.00 N ATOM 878 NH2 ARG A 58 -2.659 -0.158 -6.976 1.00 50.43 N ATOM 0 H ARG A 58 -1.371 5.384 -2.133 1.00 15.34 H new ATOM 0 HA ARG A 58 -3.306 4.999 -4.141 1.00 62.54 H new ATOM 0 HB2 ARG A 58 -2.333 3.694 -1.683 1.00 74.43 H new ATOM 0 HB3 ARG A 58 -4.041 3.417 -1.961 1.00 74.43 H new ATOM 0 HG2 ARG A 58 -2.046 3.026 -4.204 1.00 10.02 H new ATOM 0 HG3 ARG A 58 -2.263 1.779 -2.991 1.00 10.02 H new ATOM 0 HD2 ARG A 58 -4.744 1.749 -3.576 1.00 63.24 H new ATOM 0 HD3 ARG A 58 -4.393 2.849 -4.894 1.00 63.24 H new ATOM 0 HE ARG A 58 -3.877 -0.018 -4.807 1.00 21.15 H new ATOM 0 HH11 ARG A 58 -2.780 2.991 -6.288 1.00 42.00 H new ATOM 0 HH12 ARG A 58 -2.076 2.181 -7.692 1.00 42.00 H new ATOM 0 HH21 ARG A 58 -2.932 -1.065 -6.597 1.00 50.43 H new ATOM 0 HH22 ARG A 58 -2.162 -0.106 -7.865 1.00 50.43 H new ATOM 889 N ARG A 59 -4.537 6.262 -1.332 1.00 33.42 N ATOM 890 CA ARG A 59 -5.694 6.993 -0.824 1.00 74.41 C ATOM 891 C ARG A 59 -5.857 8.324 -1.556 1.00 60.44 C ATOM 892 O ARG A 59 -6.992 8.709 -1.823 1.00 55.04 O ATOM 893 CB ARG A 59 -5.621 7.158 0.703 1.00 2.11 C ATOM 894 CG ARG A 59 -6.098 5.891 1.444 1.00 34.53 C ATOM 895 CD ARG A 59 -5.022 5.105 2.193 1.00 12.24 C ATOM 896 NE ARG A 59 -4.415 4.068 1.339 1.00 55.21 N ATOM 897 CZ ARG A 59 -4.606 2.745 1.403 1.00 12.23 C ATOM 898 NH1 ARG A 59 -5.517 2.246 2.226 1.00 35.54 N ATOM 899 NH2 ARG A 59 -3.858 1.938 0.661 1.00 71.20 N ATOM 0 H ARG A 59 -3.779 6.146 -0.660 1.00 33.42 H new ATOM 0 HA ARG A 59 -6.591 6.408 -1.027 1.00 74.41 H new ATOM 0 HB2 ARG A 59 -4.595 7.384 0.995 1.00 2.11 H new ATOM 0 HB3 ARG A 59 -6.233 8.007 1.006 1.00 2.11 H new ATOM 0 HG2 ARG A 59 -6.870 6.181 2.157 1.00 34.53 H new ATOM 0 HG3 ARG A 59 -6.567 5.226 0.719 1.00 34.53 H new ATOM 0 HD2 ARG A 59 -4.248 5.788 2.542 1.00 12.24 H new ATOM 0 HD3 ARG A 59 -5.459 4.640 3.077 1.00 12.24 H new ATOM 0 HE ARG A 59 -3.775 4.397 0.616 1.00 55.21 H new ATOM 0 HH11 ARG A 59 -6.073 2.870 2.811 1.00 35.54 H new ATOM 0 HH12 ARG A 59 -5.663 1.238 2.275 1.00 35.54 H new ATOM 0 HH21 ARG A 59 -3.143 2.327 0.047 1.00 71.20 H new ATOM 0 HH22 ARG A 59 -3.998 0.929 0.705 1.00 71.20 H new ATOM 910 N ALA A 60 -4.772 9.005 -1.940 1.00 43.23 N ATOM 911 CA ALA A 60 -4.849 10.222 -2.742 1.00 60.13 C ATOM 912 C ALA A 60 -5.600 9.955 -4.053 1.00 32.52 C ATOM 913 O ALA A 60 -6.535 10.692 -4.375 1.00 0.21 O ATOM 914 CB ALA A 60 -3.453 10.817 -2.984 1.00 73.13 C ATOM 0 H ALA A 60 -3.820 8.726 -1.702 1.00 43.23 H new ATOM 0 HA ALA A 60 -5.416 10.968 -2.186 1.00 60.13 H new ATOM 0 HB1 ALA A 60 -3.542 11.723 -3.584 1.00 73.13 H new ATOM 0 HB2 ALA A 60 -2.990 11.060 -2.027 1.00 73.13 H new ATOM 0 HB3 ALA A 60 -2.835 10.091 -3.512 1.00 73.13 H new ATOM 920 N LYS A 61 -5.253 8.887 -4.783 1.00 45.00 N ATOM 921 CA LYS A 61 -6.009 8.448 -5.962 1.00 43.42 C ATOM 922 C LYS A 61 -7.484 8.227 -5.612 1.00 23.14 C ATOM 923 O LYS A 61 -8.362 8.760 -6.288 1.00 31.25 O ATOM 924 CB LYS A 61 -5.339 7.208 -6.589 1.00 24.11 C ATOM 925 CG LYS A 61 -6.178 6.559 -7.705 1.00 51.33 C ATOM 926 CD LYS A 61 -5.477 5.350 -8.343 1.00 70.11 C ATOM 927 CE LYS A 61 -6.502 4.572 -9.172 1.00 72.43 C ATOM 928 NZ LYS A 61 -6.009 3.280 -9.674 1.00 5.23 N ATOM 0 H LYS A 61 -4.442 8.305 -4.573 1.00 45.00 H new ATOM 0 HA LYS A 61 -5.993 9.233 -6.718 1.00 43.42 H new ATOM 0 HB2 LYS A 61 -4.368 7.494 -6.994 1.00 24.11 H new ATOM 0 HB3 LYS A 61 -5.154 6.470 -5.808 1.00 24.11 H new ATOM 0 HG2 LYS A 61 -7.138 6.244 -7.296 1.00 51.33 H new ATOM 0 HG3 LYS A 61 -6.388 7.301 -8.475 1.00 51.33 H new ATOM 0 HD2 LYS A 61 -4.652 5.681 -8.975 1.00 70.11 H new ATOM 0 HD3 LYS A 61 -5.050 4.710 -7.571 1.00 70.11 H new ATOM 0 HE2 LYS A 61 -7.390 4.399 -8.564 1.00 72.43 H new ATOM 0 HE3 LYS A 61 -6.810 5.185 -10.019 1.00 72.43 H new ATOM 0 HZ1 LYS A 61 -6.758 2.813 -10.225 1.00 5.23 H new ATOM 0 HZ2 LYS A 61 -5.179 3.437 -10.281 1.00 5.23 H new ATOM 0 HZ3 LYS A 61 -5.741 2.675 -8.872 1.00 5.23 H new ATOM 938 N TRP A 62 -7.791 7.502 -4.531 1.00 61.40 N ATOM 939 CA TRP A 62 -9.179 7.241 -4.158 1.00 32.44 C ATOM 940 C TRP A 62 -9.966 8.533 -3.908 1.00 22.23 C ATOM 941 O TRP A 62 -11.144 8.615 -4.253 1.00 11.41 O ATOM 942 CB TRP A 62 -9.248 6.293 -2.963 1.00 23.32 C ATOM 943 CG TRP A 62 -10.609 6.121 -2.360 1.00 65.14 C ATOM 944 CD1 TRP A 62 -11.635 5.410 -2.874 1.00 61.54 C ATOM 945 CD2 TRP A 62 -11.124 6.722 -1.139 1.00 62.43 C ATOM 946 NE1 TRP A 62 -12.722 5.472 -2.026 1.00 13.25 N ATOM 947 CE2 TRP A 62 -12.458 6.270 -0.930 1.00 14.23 C ATOM 948 CE3 TRP A 62 -10.577 7.603 -0.186 1.00 72.42 C ATOM 949 CZ2 TRP A 62 -13.193 6.642 0.208 1.00 4.43 C ATOM 950 CZ3 TRP A 62 -11.311 7.994 0.949 1.00 24.32 C ATOM 951 CH2 TRP A 62 -12.607 7.490 1.164 1.00 43.20 C ATOM 0 H TRP A 62 -7.100 7.089 -3.905 1.00 61.40 H new ATOM 0 HA TRP A 62 -9.659 6.750 -5.004 1.00 32.44 H new ATOM 0 HB2 TRP A 62 -8.880 5.315 -3.274 1.00 23.32 H new ATOM 0 HB3 TRP A 62 -8.570 6.658 -2.191 1.00 23.32 H new ATOM 0 HD1 TRP A 62 -11.609 4.872 -3.810 1.00 61.54 H new ATOM 0 HE1 TRP A 62 -13.607 4.990 -2.188 1.00 13.25 H new ATOM 0 HE3 TRP A 62 -9.577 7.985 -0.329 1.00 72.42 H new ATOM 0 HZ2 TRP A 62 -14.201 6.279 0.347 1.00 4.43 H new ATOM 0 HZ3 TRP A 62 -10.878 8.684 1.658 1.00 24.32 H new ATOM 0 HH2 TRP A 62 -13.149 7.754 2.060 1.00 43.20 H new ATOM 961 N LYS A 63 -9.327 9.583 -3.386 1.00 3.02 N ATOM 962 CA LYS A 63 -9.986 10.874 -3.206 1.00 63.10 C ATOM 963 C LYS A 63 -10.348 11.569 -4.520 1.00 10.01 C ATOM 964 O LYS A 63 -11.100 12.540 -4.456 1.00 71.32 O ATOM 965 CB LYS A 63 -9.165 11.798 -2.293 1.00 24.41 C ATOM 966 CG LYS A 63 -9.083 11.237 -0.864 1.00 4.25 C ATOM 967 CD LYS A 63 -9.053 12.367 0.171 1.00 64.32 C ATOM 968 CE LYS A 63 -9.349 11.834 1.573 1.00 63.14 C ATOM 969 NZ LYS A 63 -9.601 12.940 2.517 1.00 74.32 N ATOM 0 H LYS A 63 -8.354 9.562 -3.081 1.00 3.02 H new ATOM 0 HA LYS A 63 -10.934 10.657 -2.715 1.00 63.10 H new ATOM 0 HB2 LYS A 63 -8.160 11.915 -2.699 1.00 24.41 H new ATOM 0 HB3 LYS A 63 -9.618 12.789 -2.272 1.00 24.41 H new ATOM 0 HG2 LYS A 63 -9.939 10.589 -0.675 1.00 4.25 H new ATOM 0 HG3 LYS A 63 -8.189 10.622 -0.762 1.00 4.25 H new ATOM 0 HD2 LYS A 63 -8.075 12.849 0.160 1.00 64.32 H new ATOM 0 HD3 LYS A 63 -9.787 13.128 -0.095 1.00 64.32 H new ATOM 0 HE2 LYS A 63 -10.216 11.175 1.540 1.00 63.14 H new ATOM 0 HE3 LYS A 63 -8.508 11.236 1.924 1.00 63.14 H new ATOM 0 HZ1 LYS A 63 -9.799 12.552 3.461 1.00 74.32 H new ATOM 0 HZ2 LYS A 63 -8.763 13.554 2.564 1.00 74.32 H new ATOM 0 HZ3 LYS A 63 -10.419 13.494 2.192 1.00 74.32 H new