USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 369 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 12 GLN : amide:sc= 0.888 X(o=0.89,f=0.89) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.0361 X(o=-0.036,f=0) USER MOD Single : A 14 GLN : amide:sc= 1.1 K(o=1.1,f=0) USER MOD Single : A 19 THR OG1 : rot 77:sc= 1.24 USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 23 ASN : amide:sc= 0.402 K(o=0.4,f=-2.7!) USER MOD Single : A 25 TYR OH : rot 30:sc= 0.604 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 115:sc= 1.24 USER MOD Single : A 38 THR OG1 : rot -78:sc= 1.3 USER MOD Single : A 39 ASN : amide:sc= -0.129 K(o=-0.13,f=-1.2!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= 0.454 X(o=0.45,f=-0.0072) USER MOD ----------------------------------------------------------------- ATOM 178 N THR A 9 22.507 23.135 28.230 1.00 0.00 N ATOM 179 CA THR A 9 21.662 22.513 27.195 1.00 0.00 C ATOM 180 C THR A 9 21.435 23.440 25.999 1.00 0.00 C ATOM 181 O THR A 9 21.584 24.663 26.098 1.00 0.00 O ATOM 182 CB THR A 9 20.313 22.063 27.772 1.00 0.00 C ATOM 183 OG1 THR A 9 19.460 23.170 27.966 1.00 0.00 O ATOM 184 CG2 THR A 9 20.452 21.302 29.093 1.00 0.00 C ATOM 0 HA THR A 9 22.204 21.636 26.841 1.00 0.00 H new ATOM 0 HB THR A 9 19.884 21.381 27.038 1.00 0.00 H new ATOM 0 HG1 THR A 9 18.605 22.863 28.333 1.00 0.00 H new ATOM 0 HG21 THR A 9 19.464 21.010 29.451 1.00 0.00 H new ATOM 0 HG22 THR A 9 21.059 20.410 28.937 1.00 0.00 H new ATOM 0 HG23 THR A 9 20.931 21.943 29.833 1.00 0.00 H new ATOM 192 N SER A 10 21.026 22.887 24.853 1.00 0.00 N ATOM 193 CA SER A 10 20.815 23.659 23.620 1.00 0.00 C ATOM 194 C SER A 10 19.739 24.742 23.782 1.00 0.00 C ATOM 195 O SER A 10 19.892 25.834 23.232 1.00 0.00 O ATOM 196 CB SER A 10 20.460 22.725 22.457 1.00 0.00 C ATOM 197 OG SER A 10 21.547 21.856 22.173 1.00 0.00 O ATOM 0 H SER A 10 20.831 21.891 24.752 1.00 0.00 H new ATOM 0 HA SER A 10 21.753 24.169 23.399 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.575 22.141 22.708 1.00 0.00 H new ATOM 0 HB3 SER A 10 20.214 23.312 21.572 1.00 0.00 H new ATOM 0 HG SER A 10 21.307 21.264 21.430 1.00 0.00 H new ATOM 203 N GLN A 11 18.711 24.494 24.608 1.00 0.00 N ATOM 204 CA GLN A 11 17.650 25.462 24.916 1.00 0.00 C ATOM 205 C GLN A 11 18.149 26.637 25.776 1.00 0.00 C ATOM 206 O GLN A 11 17.711 27.768 25.556 1.00 0.00 O ATOM 207 CB GLN A 11 16.480 24.730 25.599 1.00 0.00 C ATOM 208 CG GLN A 11 15.256 25.612 25.918 1.00 0.00 C ATOM 209 CD GLN A 11 14.508 26.098 24.683 1.00 0.00 C ATOM 210 OE1 GLN A 11 13.490 25.539 24.290 1.00 0.00 O ATOM 211 NE2 GLN A 11 14.980 27.105 23.987 1.00 0.00 N ATOM 0 H GLN A 11 18.593 23.601 25.087 1.00 0.00 H new ATOM 0 HA GLN A 11 17.311 25.901 23.978 1.00 0.00 H new ATOM 0 HB2 GLN A 11 16.160 23.910 24.957 1.00 0.00 H new ATOM 0 HB3 GLN A 11 16.841 24.286 26.527 1.00 0.00 H new ATOM 0 HG2 GLN A 11 14.569 25.048 26.549 1.00 0.00 H new ATOM 0 HG3 GLN A 11 15.584 26.476 26.496 1.00 0.00 H new ATOM 0 HE21 GLN A 11 15.826 27.586 24.294 1.00 0.00 H new ATOM 0 HE22 GLN A 11 14.501 27.407 23.139 1.00 0.00 H new ATOM 220 N GLN A 12 19.078 26.409 26.713 1.00 0.00 N ATOM 221 CA GLN A 12 19.734 27.490 27.467 1.00 0.00 C ATOM 222 C GLN A 12 20.650 28.310 26.551 1.00 0.00 C ATOM 223 O GLN A 12 20.590 29.540 26.535 1.00 0.00 O ATOM 224 CB GLN A 12 20.558 26.911 28.626 1.00 0.00 C ATOM 225 CG GLN A 12 19.722 26.210 29.705 1.00 0.00 C ATOM 226 CD GLN A 12 20.630 25.568 30.749 1.00 0.00 C ATOM 227 OE1 GLN A 12 21.478 24.750 30.430 1.00 0.00 O ATOM 228 NE2 GLN A 12 20.544 25.946 32.004 1.00 0.00 N ATOM 0 H GLN A 12 19.396 25.475 26.971 1.00 0.00 H new ATOM 0 HA GLN A 12 18.957 28.141 27.867 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.280 26.201 28.224 1.00 0.00 H new ATOM 0 HB3 GLN A 12 21.127 27.716 29.090 1.00 0.00 H new ATOM 0 HG2 GLN A 12 19.058 26.930 30.184 1.00 0.00 H new ATOM 0 HG3 GLN A 12 19.090 25.449 29.247 1.00 0.00 H new ATOM 0 HE21 GLN A 12 19.840 26.629 32.284 1.00 0.00 H new ATOM 0 HE22 GLN A 12 21.181 25.557 32.699 1.00 0.00 H new ATOM 237 N LEU A 13 21.461 27.623 25.737 1.00 0.00 N ATOM 238 CA LEU A 13 22.387 28.249 24.791 1.00 0.00 C ATOM 239 C LEU A 13 21.668 29.128 23.756 1.00 0.00 C ATOM 240 O LEU A 13 22.231 30.136 23.347 1.00 0.00 O ATOM 241 CB LEU A 13 23.234 27.156 24.111 1.00 0.00 C ATOM 242 CG LEU A 13 24.240 26.443 25.038 1.00 0.00 C ATOM 243 CD1 LEU A 13 24.871 25.260 24.304 1.00 0.00 C ATOM 244 CD2 LEU A 13 25.367 27.371 25.498 1.00 0.00 C ATOM 0 H LEU A 13 21.491 26.604 25.718 1.00 0.00 H new ATOM 0 HA LEU A 13 23.041 28.920 25.348 1.00 0.00 H new ATOM 0 HB2 LEU A 13 22.563 26.410 23.684 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.781 27.604 23.282 1.00 0.00 H new ATOM 0 HG LEU A 13 23.682 26.112 25.914 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.581 24.760 24.963 1.00 0.00 H new ATOM 0 HD12 LEU A 13 24.092 24.557 24.009 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.391 25.618 23.416 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.048 26.822 26.148 1.00 0.00 H new ATOM 0 HD22 LEU A 13 25.912 27.739 24.629 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.944 28.214 26.045 1.00 0.00 H new ATOM 256 N GLN A 14 20.421 28.813 23.382 1.00 0.00 N ATOM 257 CA GLN A 14 19.644 29.589 22.405 1.00 0.00 C ATOM 258 C GLN A 14 19.387 31.056 22.815 1.00 0.00 C ATOM 259 O GLN A 14 19.468 31.924 21.945 1.00 0.00 O ATOM 260 CB GLN A 14 18.333 28.849 22.074 1.00 0.00 C ATOM 261 CG GLN A 14 18.485 27.758 20.998 1.00 0.00 C ATOM 262 CD GLN A 14 18.502 28.311 19.575 1.00 0.00 C ATOM 263 OE1 GLN A 14 17.496 28.345 18.877 1.00 0.00 O ATOM 264 NE2 GLN A 14 19.626 28.764 19.068 1.00 0.00 N ATOM 0 H GLN A 14 19.919 28.006 23.752 1.00 0.00 H new ATOM 0 HA GLN A 14 20.257 29.662 21.507 1.00 0.00 H new ATOM 0 HB2 GLN A 14 17.944 28.395 22.985 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.592 29.575 21.739 1.00 0.00 H new ATOM 0 HG2 GLN A 14 19.408 27.207 21.177 1.00 0.00 H new ATOM 0 HG3 GLN A 14 17.665 27.046 21.094 1.00 0.00 H new ATOM 0 HE21 GLN A 14 20.480 28.748 19.626 1.00 0.00 H new ATOM 0 HE22 GLN A 14 19.645 29.131 18.117 1.00 0.00 H new ATOM 273 N GLU A 15 19.130 31.385 24.089 1.00 0.00 N ATOM 274 CA GLU A 15 18.988 32.800 24.511 1.00 0.00 C ATOM 275 C GLU A 15 20.352 33.504 24.589 1.00 0.00 C ATOM 276 O GLU A 15 20.485 34.672 24.215 1.00 0.00 O ATOM 277 CB GLU A 15 18.269 32.923 25.875 1.00 0.00 C ATOM 278 CG GLU A 15 16.875 33.566 25.802 1.00 0.00 C ATOM 279 CD GLU A 15 16.866 34.997 25.235 1.00 0.00 C ATOM 280 OE1 GLU A 15 17.191 35.967 25.964 1.00 0.00 O ATOM 281 OE2 GLU A 15 16.438 35.169 24.071 1.00 0.00 O ATOM 0 H GLU A 15 19.016 30.706 24.842 1.00 0.00 H new ATOM 0 HA GLU A 15 18.379 33.289 23.750 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.175 31.929 26.313 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.892 33.511 26.549 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.231 32.939 25.185 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.442 33.581 26.802 1.00 0.00 H new ATOM 288 N LEU A 16 21.378 32.784 25.048 1.00 0.00 N ATOM 289 CA LEU A 16 22.745 33.292 25.170 1.00 0.00 C ATOM 290 C LEU A 16 23.341 33.629 23.793 1.00 0.00 C ATOM 291 O LEU A 16 23.915 34.702 23.618 1.00 0.00 O ATOM 292 CB LEU A 16 23.593 32.249 25.924 1.00 0.00 C ATOM 293 CG LEU A 16 23.264 32.142 27.425 1.00 0.00 C ATOM 294 CD1 LEU A 16 23.725 30.802 27.996 1.00 0.00 C ATOM 295 CD2 LEU A 16 23.955 33.252 28.219 1.00 0.00 C ATOM 0 H LEU A 16 21.280 31.815 25.350 1.00 0.00 H new ATOM 0 HA LEU A 16 22.741 34.223 25.737 1.00 0.00 H new ATOM 0 HB2 LEU A 16 23.448 31.273 25.460 1.00 0.00 H new ATOM 0 HB3 LEU A 16 24.647 32.502 25.811 1.00 0.00 H new ATOM 0 HG LEU A 16 22.182 32.234 27.516 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.480 30.755 29.057 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.222 29.990 27.471 1.00 0.00 H new ATOM 0 HD13 LEU A 16 24.803 30.704 27.868 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.706 33.153 29.275 1.00 0.00 H new ATOM 0 HD22 LEU A 16 25.035 33.172 28.092 1.00 0.00 H new ATOM 0 HD23 LEU A 16 23.618 34.223 27.856 1.00 0.00 H new ATOM 307 N GLU A 17 23.142 32.771 22.789 1.00 0.00 N ATOM 308 CA GLU A 17 23.684 32.953 21.438 1.00 0.00 C ATOM 309 C GLU A 17 22.825 33.849 20.527 1.00 0.00 C ATOM 310 O GLU A 17 23.361 34.466 19.604 1.00 0.00 O ATOM 311 CB GLU A 17 24.014 31.584 20.828 1.00 0.00 C ATOM 312 CG GLU A 17 22.815 30.784 20.294 1.00 0.00 C ATOM 313 CD GLU A 17 23.127 29.283 20.172 1.00 0.00 C ATOM 314 OE1 GLU A 17 24.314 28.898 20.035 1.00 0.00 O ATOM 315 OE2 GLU A 17 22.181 28.458 20.156 1.00 0.00 O ATOM 0 H GLU A 17 22.592 31.918 22.892 1.00 0.00 H new ATOM 0 HA GLU A 17 24.612 33.518 21.527 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.721 31.732 20.012 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.520 30.983 21.583 1.00 0.00 H new ATOM 0 HG2 GLU A 17 21.962 30.923 20.958 1.00 0.00 H new ATOM 0 HG3 GLU A 17 22.526 31.174 19.318 1.00 0.00 H new ATOM 322 N ALA A 18 21.527 34.001 20.823 1.00 0.00 N ATOM 323 CA ALA A 18 20.699 35.071 20.258 1.00 0.00 C ATOM 324 C ALA A 18 21.084 36.445 20.828 1.00 0.00 C ATOM 325 O ALA A 18 21.134 37.429 20.094 1.00 0.00 O ATOM 326 CB ALA A 18 19.226 34.770 20.533 1.00 0.00 C ATOM 0 H ALA A 18 21.023 33.385 21.461 1.00 0.00 H new ATOM 0 HA ALA A 18 20.870 35.108 19.182 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.608 35.564 20.114 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.957 33.819 20.073 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.061 34.712 21.609 1.00 0.00 H new ATOM 332 N THR A 19 21.433 36.510 22.119 1.00 0.00 N ATOM 333 CA THR A 19 21.997 37.727 22.718 1.00 0.00 C ATOM 334 C THR A 19 23.363 38.035 22.103 1.00 0.00 C ATOM 335 O THR A 19 23.560 39.131 21.588 1.00 0.00 O ATOM 336 CB THR A 19 22.099 37.627 24.248 1.00 0.00 C ATOM 337 OG1 THR A 19 20.849 37.289 24.812 1.00 0.00 O ATOM 338 CG2 THR A 19 22.525 38.959 24.866 1.00 0.00 C ATOM 0 H THR A 19 21.334 35.732 22.771 1.00 0.00 H new ATOM 0 HA THR A 19 21.314 38.548 22.498 1.00 0.00 H new ATOM 0 HB THR A 19 22.842 36.858 24.460 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.681 36.332 24.686 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.588 38.854 25.949 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.500 39.248 24.472 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.792 39.726 24.618 1.00 0.00 H new ATOM 346 N PHE A 20 24.285 37.065 22.067 1.00 0.00 N ATOM 347 CA PHE A 20 25.661 37.250 21.585 1.00 0.00 C ATOM 348 C PHE A 20 25.743 37.771 20.143 1.00 0.00 C ATOM 349 O PHE A 20 26.601 38.605 19.840 1.00 0.00 O ATOM 350 CB PHE A 20 26.416 35.920 21.726 1.00 0.00 C ATOM 351 CG PHE A 20 27.907 36.010 21.463 1.00 0.00 C ATOM 352 CD1 PHE A 20 28.747 36.620 22.414 1.00 0.00 C ATOM 353 CD2 PHE A 20 28.461 35.481 20.281 1.00 0.00 C ATOM 354 CE1 PHE A 20 30.131 36.711 22.186 1.00 0.00 C ATOM 355 CE2 PHE A 20 29.847 35.564 20.054 1.00 0.00 C ATOM 356 CZ PHE A 20 30.680 36.178 21.005 1.00 0.00 C ATOM 0 H PHE A 20 24.093 36.112 22.377 1.00 0.00 H new ATOM 0 HA PHE A 20 26.124 38.022 22.200 1.00 0.00 H new ATOM 0 HB2 PHE A 20 26.261 35.534 22.733 1.00 0.00 H new ATOM 0 HB3 PHE A 20 25.982 35.196 21.037 1.00 0.00 H new ATOM 0 HD1 PHE A 20 28.325 37.020 23.324 1.00 0.00 H new ATOM 0 HD2 PHE A 20 27.821 35.011 19.548 1.00 0.00 H new ATOM 0 HE1 PHE A 20 30.770 37.188 22.914 1.00 0.00 H new ATOM 0 HE2 PHE A 20 30.271 35.156 19.149 1.00 0.00 H new ATOM 0 HZ PHE A 20 31.744 36.241 20.829 1.00 0.00 H new ATOM 366 N GLN A 21 24.829 37.359 19.252 1.00 0.00 N ATOM 367 CA GLN A 21 24.845 37.816 17.856 1.00 0.00 C ATOM 368 C GLN A 21 24.565 39.327 17.707 1.00 0.00 C ATOM 369 O GLN A 21 25.081 39.936 16.766 1.00 0.00 O ATOM 370 CB GLN A 21 23.943 36.921 16.986 1.00 0.00 C ATOM 371 CG GLN A 21 22.441 37.264 16.992 1.00 0.00 C ATOM 372 CD GLN A 21 22.022 38.068 15.766 1.00 0.00 C ATOM 373 OE1 GLN A 21 21.784 39.271 15.817 1.00 0.00 O ATOM 374 NE2 GLN A 21 21.939 37.436 14.616 1.00 0.00 N ATOM 0 H GLN A 21 24.072 36.712 19.473 1.00 0.00 H new ATOM 0 HA GLN A 21 25.861 37.703 17.479 1.00 0.00 H new ATOM 0 HB2 GLN A 21 24.302 36.968 15.958 1.00 0.00 H new ATOM 0 HB3 GLN A 21 24.061 35.889 17.318 1.00 0.00 H new ATOM 0 HG2 GLN A 21 21.861 36.342 17.034 1.00 0.00 H new ATOM 0 HG3 GLN A 21 22.204 37.831 17.893 1.00 0.00 H new ATOM 0 HE21 GLN A 21 22.136 36.436 14.568 1.00 0.00 H new ATOM 0 HE22 GLN A 21 21.678 37.945 13.772 1.00 0.00 H new ATOM 383 N ARG A 22 23.860 39.956 18.666 1.00 0.00 N ATOM 384 CA ARG A 22 23.576 41.410 18.709 1.00 0.00 C ATOM 385 C ARG A 22 24.383 42.187 19.763 1.00 0.00 C ATOM 386 O ARG A 22 24.793 43.320 19.511 1.00 0.00 O ATOM 387 CB ARG A 22 22.053 41.639 18.815 1.00 0.00 C ATOM 388 CG ARG A 22 21.384 41.122 20.103 1.00 0.00 C ATOM 389 CD ARG A 22 19.864 41.335 20.066 1.00 0.00 C ATOM 390 NE ARG A 22 19.245 41.029 21.371 1.00 0.00 N ATOM 391 CZ ARG A 22 18.619 39.922 21.739 1.00 0.00 C ATOM 392 NH1 ARG A 22 18.393 38.914 20.958 1.00 0.00 N ATOM 393 NH2 ARG A 22 18.181 39.797 22.950 1.00 0.00 N1+ ATOM 0 H ARG A 22 23.458 39.455 19.458 1.00 0.00 H new ATOM 0 HA ARG A 22 23.927 41.835 17.769 1.00 0.00 H new ATOM 0 HB2 ARG A 22 21.859 42.708 18.732 1.00 0.00 H new ATOM 0 HB3 ARG A 22 21.573 41.160 17.962 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.602 40.061 20.228 1.00 0.00 H new ATOM 0 HG3 ARG A 22 21.805 41.638 20.966 1.00 0.00 H new ATOM 0 HD2 ARG A 22 19.646 42.367 19.792 1.00 0.00 H new ATOM 0 HD3 ARG A 22 19.425 40.701 19.296 1.00 0.00 H new ATOM 0 HE ARG A 22 19.307 41.762 22.077 1.00 0.00 H new ATOM 0 HH11 ARG A 22 18.705 38.941 19.987 1.00 0.00 H new ATOM 0 HH12 ARG A 22 17.903 38.093 21.314 1.00 0.00 H new ATOM 0 HH21 ARG A 22 18.318 40.552 23.622 1.00 0.00 H new ATOM 0 HH22 ARG A 22 17.699 38.944 23.232 1.00 0.00 H new ATOM 407 N ASN A 23 24.683 41.580 20.910 1.00 0.00 N ATOM 408 CA ASN A 23 25.422 42.169 22.031 1.00 0.00 C ATOM 409 C ASN A 23 26.393 41.147 22.648 1.00 0.00 C ATOM 410 O ASN A 23 25.976 40.253 23.386 1.00 0.00 O ATOM 411 CB ASN A 23 24.400 42.671 23.072 1.00 0.00 C ATOM 412 CG ASN A 23 25.034 43.400 24.246 1.00 0.00 C ATOM 413 OD1 ASN A 23 26.204 43.766 24.241 1.00 0.00 O ATOM 414 ND2 ASN A 23 24.273 43.648 25.285 1.00 0.00 N ATOM 0 H ASN A 23 24.404 40.616 21.094 1.00 0.00 H new ATOM 0 HA ASN A 23 26.027 43.005 21.680 1.00 0.00 H new ATOM 0 HB2 ASN A 23 23.692 43.338 22.581 1.00 0.00 H new ATOM 0 HB3 ASN A 23 23.830 41.821 23.448 1.00 0.00 H new ATOM 0 HD21 ASN A 23 24.655 44.146 26.089 1.00 0.00 H new ATOM 0 HD22 ASN A 23 23.300 43.343 25.289 1.00 0.00 H new ATOM 421 N ARG A 24 27.699 41.299 22.395 1.00 0.00 N ATOM 422 CA ARG A 24 28.735 40.479 23.055 1.00 0.00 C ATOM 423 C ARG A 24 28.984 40.845 24.528 1.00 0.00 C ATOM 424 O ARG A 24 29.622 40.061 25.222 1.00 0.00 O ATOM 425 CB ARG A 24 30.068 40.535 22.287 1.00 0.00 C ATOM 426 CG ARG A 24 30.008 39.984 20.853 1.00 0.00 C ATOM 427 CD ARG A 24 31.396 39.547 20.354 1.00 0.00 C ATOM 428 NE ARG A 24 32.412 40.614 20.463 1.00 0.00 N ATOM 429 CZ ARG A 24 32.697 41.541 19.571 1.00 0.00 C ATOM 430 NH1 ARG A 24 32.082 41.638 18.431 1.00 0.00 N ATOM 431 NH2 ARG A 24 33.623 42.411 19.834 1.00 0.00 N1+ ATOM 0 H ARG A 24 28.069 41.984 21.736 1.00 0.00 H new ATOM 0 HA ARG A 24 28.336 39.465 23.040 1.00 0.00 H new ATOM 0 HB2 ARG A 24 30.407 41.570 22.250 1.00 0.00 H new ATOM 0 HB3 ARG A 24 30.817 39.974 22.846 1.00 0.00 H new ATOM 0 HG2 ARG A 24 29.325 39.136 20.817 1.00 0.00 H new ATOM 0 HG3 ARG A 24 29.605 40.746 20.187 1.00 0.00 H new ATOM 0 HD2 ARG A 24 31.725 38.680 20.927 1.00 0.00 H new ATOM 0 HD3 ARG A 24 31.319 39.231 19.314 1.00 0.00 H new ATOM 0 HE ARG A 24 32.954 40.636 21.327 1.00 0.00 H new ATOM 0 HH11 ARG A 24 31.341 40.978 18.193 1.00 0.00 H new ATOM 0 HH12 ARG A 24 32.340 42.374 17.774 1.00 0.00 H new ATOM 0 HH21 ARG A 24 34.121 42.372 20.723 1.00 0.00 H new ATOM 0 HH22 ARG A 24 33.853 43.133 19.152 1.00 0.00 H new ATOM 445 N TYR A 25 28.520 42.009 24.997 1.00 0.00 N ATOM 446 CA TYR A 25 28.948 42.608 26.269 1.00 0.00 C ATOM 447 C TYR A 25 27.759 43.148 27.098 1.00 0.00 C ATOM 448 O TYR A 25 27.564 44.367 27.207 1.00 0.00 O ATOM 449 CB TYR A 25 30.019 43.678 25.979 1.00 0.00 C ATOM 450 CG TYR A 25 31.163 43.210 25.094 1.00 0.00 C ATOM 451 CD1 TYR A 25 31.954 42.113 25.488 1.00 0.00 C ATOM 452 CD2 TYR A 25 31.411 43.844 23.859 1.00 0.00 C ATOM 453 CE1 TYR A 25 32.986 41.649 24.653 1.00 0.00 C ATOM 454 CE2 TYR A 25 32.447 43.386 23.023 1.00 0.00 C ATOM 455 CZ TYR A 25 33.245 42.294 23.430 1.00 0.00 C ATOM 456 OH TYR A 25 34.263 41.860 22.645 1.00 0.00 O ATOM 0 H TYR A 25 27.828 42.569 24.499 1.00 0.00 H new ATOM 0 HA TYR A 25 29.391 41.836 26.898 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.538 44.534 25.505 1.00 0.00 H new ATOM 0 HB3 TYR A 25 30.430 44.027 26.926 1.00 0.00 H new ATOM 0 HD1 TYR A 25 31.767 41.627 26.434 1.00 0.00 H new ATOM 0 HD2 TYR A 25 30.804 44.684 23.554 1.00 0.00 H new ATOM 0 HE1 TYR A 25 33.580 40.797 24.951 1.00 0.00 H new ATOM 0 HE2 TYR A 25 32.631 43.868 22.074 1.00 0.00 H new ATOM 0 HH TYR A 25 34.392 40.898 22.779 1.00 0.00 H new ATOM 466 N PRO A 26 26.919 42.264 27.670 1.00 0.00 N ATOM 467 CA PRO A 26 25.814 42.659 28.543 1.00 0.00 C ATOM 468 C PRO A 26 26.286 43.230 29.893 1.00 0.00 C ATOM 469 O PRO A 26 27.370 42.915 30.388 1.00 0.00 O ATOM 470 CB PRO A 26 24.960 41.400 28.711 1.00 0.00 C ATOM 471 CG PRO A 26 25.978 40.270 28.560 1.00 0.00 C ATOM 472 CD PRO A 26 26.947 40.814 27.515 1.00 0.00 C ATOM 0 HA PRO A 26 25.243 43.476 28.102 1.00 0.00 H new ATOM 0 HB2 PRO A 26 24.468 41.373 29.683 1.00 0.00 H new ATOM 0 HB3 PRO A 26 24.176 41.340 27.956 1.00 0.00 H new ATOM 0 HG2 PRO A 26 26.481 40.053 29.502 1.00 0.00 H new ATOM 0 HG3 PRO A 26 25.507 39.344 28.229 1.00 0.00 H new ATOM 0 HD2 PRO A 26 27.952 40.423 27.671 1.00 0.00 H new ATOM 0 HD3 PRO A 26 26.644 40.521 26.510 1.00 0.00 H new ATOM 480 N ASP A 27 25.442 44.055 30.510 1.00 0.00 N ATOM 481 CA ASP A 27 25.585 44.606 31.869 1.00 0.00 C ATOM 482 C ASP A 27 24.957 43.693 32.936 1.00 0.00 C ATOM 483 O ASP A 27 24.075 42.895 32.619 1.00 0.00 O ATOM 484 CB ASP A 27 24.936 45.997 31.917 1.00 0.00 C ATOM 485 CG ASP A 27 23.422 45.961 31.670 1.00 0.00 C ATOM 486 OD1 ASP A 27 22.995 45.712 30.512 1.00 0.00 O ATOM 487 OD2 ASP A 27 22.641 46.182 32.621 1.00 0.00 O ATOM 0 H ASP A 27 24.589 44.379 30.054 1.00 0.00 H new ATOM 0 HA ASP A 27 26.649 44.677 32.095 1.00 0.00 H new ATOM 0 HB2 ASP A 27 25.129 46.449 32.890 1.00 0.00 H new ATOM 0 HB3 ASP A 27 25.405 46.637 31.170 1.00 0.00 H new ATOM 492 N MET A 28 25.353 43.833 34.206 1.00 0.00 N ATOM 493 CA MET A 28 24.852 43.010 35.325 1.00 0.00 C ATOM 494 C MET A 28 23.319 42.898 35.396 1.00 0.00 C ATOM 495 O MET A 28 22.787 41.802 35.575 1.00 0.00 O ATOM 496 CB MET A 28 25.438 43.525 36.654 1.00 0.00 C ATOM 497 CG MET A 28 24.790 44.786 37.255 1.00 0.00 C ATOM 498 SD MET A 28 24.745 46.272 36.207 1.00 0.00 S ATOM 499 CE MET A 28 26.476 46.790 36.345 1.00 0.00 C ATOM 0 H MET A 28 26.040 44.529 34.495 1.00 0.00 H new ATOM 0 HA MET A 28 25.196 41.993 35.138 1.00 0.00 H new ATOM 0 HB2 MET A 28 25.368 42.724 37.389 1.00 0.00 H new ATOM 0 HB3 MET A 28 26.498 43.727 36.502 1.00 0.00 H new ATOM 0 HG2 MET A 28 23.766 44.539 37.537 1.00 0.00 H new ATOM 0 HG3 MET A 28 25.322 45.035 38.173 1.00 0.00 H new ATOM 0 HE1 MET A 28 26.633 47.696 35.759 1.00 0.00 H new ATOM 0 HE2 MET A 28 26.714 46.988 37.390 1.00 0.00 H new ATOM 0 HE3 MET A 28 27.124 45.998 35.969 1.00 0.00 H new ATOM 509 N SER A 29 22.609 44.005 35.164 1.00 0.00 N ATOM 510 CA SER A 29 21.145 44.077 35.210 1.00 0.00 C ATOM 511 C SER A 29 20.480 43.361 34.025 1.00 0.00 C ATOM 512 O SER A 29 19.300 43.028 34.100 1.00 0.00 O ATOM 513 CB SER A 29 20.729 45.549 35.285 1.00 0.00 C ATOM 514 OG SER A 29 19.399 45.703 35.739 1.00 0.00 O ATOM 0 H SER A 29 23.046 44.897 34.933 1.00 0.00 H new ATOM 0 HA SER A 29 20.798 43.551 36.100 1.00 0.00 H new ATOM 0 HB2 SER A 29 21.404 46.082 35.954 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.831 46.005 34.300 1.00 0.00 H new ATOM 0 HG SER A 29 19.174 46.656 35.774 1.00 0.00 H new ATOM 520 N THR A 30 21.230 43.073 32.958 1.00 0.00 N ATOM 521 CA THR A 30 20.818 42.219 31.830 1.00 0.00 C ATOM 522 C THR A 30 21.300 40.776 32.007 1.00 0.00 C ATOM 523 O THR A 30 20.575 39.838 31.678 1.00 0.00 O ATOM 524 CB THR A 30 21.341 42.806 30.509 1.00 0.00 C ATOM 525 OG1 THR A 30 20.867 44.124 30.362 1.00 0.00 O ATOM 526 CG2 THR A 30 20.869 42.042 29.274 1.00 0.00 C ATOM 0 H THR A 30 22.176 43.439 32.848 1.00 0.00 H new ATOM 0 HA THR A 30 19.729 42.197 31.805 1.00 0.00 H new ATOM 0 HB THR A 30 22.428 42.747 30.568 1.00 0.00 H new ATOM 0 HG1 THR A 30 21.623 44.747 30.380 1.00 0.00 H new ATOM 0 HG21 THR A 30 21.276 42.511 28.378 1.00 0.00 H new ATOM 0 HG22 THR A 30 21.214 41.010 29.331 1.00 0.00 H new ATOM 0 HG23 THR A 30 19.780 42.059 29.230 1.00 0.00 H new ATOM 534 N ARG A 31 22.494 40.556 32.577 1.00 0.00 N ATOM 535 CA ARG A 31 23.028 39.209 32.849 1.00 0.00 C ATOM 536 C ARG A 31 22.185 38.447 33.874 1.00 0.00 C ATOM 537 O ARG A 31 21.980 37.250 33.692 1.00 0.00 O ATOM 538 CB ARG A 31 24.500 39.273 33.287 1.00 0.00 C ATOM 539 CG ARG A 31 25.453 39.739 32.176 1.00 0.00 C ATOM 540 CD ARG A 31 26.933 39.539 32.535 1.00 0.00 C ATOM 541 NE ARG A 31 27.317 40.193 33.797 1.00 0.00 N ATOM 542 CZ ARG A 31 27.796 41.408 33.983 1.00 0.00 C ATOM 543 NH1 ARG A 31 28.051 42.261 33.039 1.00 0.00 N ATOM 544 NH2 ARG A 31 28.013 41.822 35.190 1.00 0.00 N1+ ATOM 0 H ARG A 31 23.120 41.308 32.864 1.00 0.00 H new ATOM 0 HA ARG A 31 22.974 38.653 31.913 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.588 39.949 34.137 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.811 38.287 33.631 1.00 0.00 H new ATOM 0 HG2 ARG A 31 25.230 39.192 31.260 1.00 0.00 H new ATOM 0 HG3 ARG A 31 25.274 40.794 31.970 1.00 0.00 H new ATOM 0 HD2 ARG A 31 27.141 38.472 32.608 1.00 0.00 H new ATOM 0 HD3 ARG A 31 27.552 39.930 31.728 1.00 0.00 H new ATOM 0 HE ARG A 31 27.197 39.632 34.640 1.00 0.00 H new ATOM 0 HH11 ARG A 31 27.881 42.010 32.065 1.00 0.00 H new ATOM 0 HH12 ARG A 31 28.421 43.183 33.271 1.00 0.00 H new ATOM 0 HH21 ARG A 31 27.814 41.211 35.982 1.00 0.00 H new ATOM 0 HH22 ARG A 31 28.383 42.759 35.349 1.00 0.00 H new ATOM 558 N GLU A 32 21.638 39.114 34.895 1.00 0.00 N ATOM 559 CA GLU A 32 20.720 38.460 35.845 1.00 0.00 C ATOM 560 C GLU A 32 19.345 38.119 35.235 1.00 0.00 C ATOM 561 O GLU A 32 18.726 37.138 35.643 1.00 0.00 O ATOM 562 CB GLU A 32 20.600 39.254 37.156 1.00 0.00 C ATOM 563 CG GLU A 32 19.748 40.532 37.095 1.00 0.00 C ATOM 564 CD GLU A 32 19.657 41.240 38.461 1.00 0.00 C ATOM 565 OE1 GLU A 32 19.834 40.589 39.523 1.00 0.00 O ATOM 566 OE2 GLU A 32 19.385 42.468 38.485 1.00 0.00 O ATOM 0 H GLU A 32 21.811 40.101 35.088 1.00 0.00 H new ATOM 0 HA GLU A 32 21.171 37.498 36.089 1.00 0.00 H new ATOM 0 HB2 GLU A 32 20.180 38.597 37.918 1.00 0.00 H new ATOM 0 HB3 GLU A 32 21.603 39.525 37.486 1.00 0.00 H new ATOM 0 HG2 GLU A 32 20.175 41.216 36.361 1.00 0.00 H new ATOM 0 HG3 GLU A 32 18.745 40.281 36.751 1.00 0.00 H new ATOM 573 N GLU A 33 18.891 38.861 34.218 1.00 0.00 N ATOM 574 CA GLU A 33 17.661 38.559 33.464 1.00 0.00 C ATOM 575 C GLU A 33 17.869 37.338 32.559 1.00 0.00 C ATOM 576 O GLU A 33 17.097 36.382 32.615 1.00 0.00 O ATOM 577 CB GLU A 33 17.237 39.778 32.629 1.00 0.00 C ATOM 578 CG GLU A 33 16.782 40.960 33.498 1.00 0.00 C ATOM 579 CD GLU A 33 16.637 42.278 32.719 1.00 0.00 C ATOM 580 OE1 GLU A 33 17.012 42.369 31.526 1.00 0.00 O ATOM 581 OE2 GLU A 33 16.148 43.265 33.327 1.00 0.00 O ATOM 0 H GLU A 33 19.371 39.699 33.889 1.00 0.00 H new ATOM 0 HA GLU A 33 16.867 38.328 34.175 1.00 0.00 H new ATOM 0 HB2 GLU A 33 18.072 40.093 32.002 1.00 0.00 H new ATOM 0 HB3 GLU A 33 16.426 39.491 31.959 1.00 0.00 H new ATOM 0 HG2 GLU A 33 15.826 40.714 33.960 1.00 0.00 H new ATOM 0 HG3 GLU A 33 17.499 41.103 34.307 1.00 0.00 H new ATOM 588 N ILE A 34 18.974 37.309 31.805 1.00 0.00 N ATOM 589 CA ILE A 34 19.393 36.143 31.006 1.00 0.00 C ATOM 590 C ILE A 34 19.570 34.905 31.899 1.00 0.00 C ATOM 591 O ILE A 34 19.217 33.793 31.496 1.00 0.00 O ATOM 592 CB ILE A 34 20.678 36.493 30.222 1.00 0.00 C ATOM 593 CG1 ILE A 34 20.373 37.570 29.155 1.00 0.00 C ATOM 594 CG2 ILE A 34 21.296 35.253 29.547 1.00 0.00 C ATOM 595 CD1 ILE A 34 21.626 38.220 28.556 1.00 0.00 C ATOM 0 H ILE A 34 19.612 38.101 31.729 1.00 0.00 H new ATOM 0 HA ILE A 34 18.616 35.895 30.283 1.00 0.00 H new ATOM 0 HB ILE A 34 21.403 36.879 30.939 1.00 0.00 H new ATOM 0 HG12 ILE A 34 19.790 37.118 28.352 1.00 0.00 H new ATOM 0 HG13 ILE A 34 19.751 38.346 29.602 1.00 0.00 H new ATOM 0 HG21 ILE A 34 22.197 35.544 29.007 1.00 0.00 H new ATOM 0 HG22 ILE A 34 21.551 34.514 30.307 1.00 0.00 H new ATOM 0 HG23 ILE A 34 20.578 34.823 28.849 1.00 0.00 H new ATOM 0 HD11 ILE A 34 21.331 38.964 27.816 1.00 0.00 H new ATOM 0 HD12 ILE A 34 22.199 38.702 29.348 1.00 0.00 H new ATOM 0 HD13 ILE A 34 22.239 37.456 28.078 1.00 0.00 H new ATOM 607 N ALA A 35 20.054 35.086 33.133 1.00 0.00 N ATOM 608 CA ALA A 35 20.121 34.022 34.126 1.00 0.00 C ATOM 609 C ALA A 35 18.731 33.488 34.522 1.00 0.00 C ATOM 610 O ALA A 35 18.577 32.274 34.600 1.00 0.00 O ATOM 611 CB ALA A 35 20.926 34.517 35.330 1.00 0.00 C ATOM 0 H ALA A 35 20.411 35.981 33.467 1.00 0.00 H new ATOM 0 HA ALA A 35 20.632 33.165 33.687 1.00 0.00 H new ATOM 0 HB1 ALA A 35 20.982 33.728 36.080 1.00 0.00 H new ATOM 0 HB2 ALA A 35 21.933 34.785 35.009 1.00 0.00 H new ATOM 0 HB3 ALA A 35 20.437 35.391 35.760 1.00 0.00 H new ATOM 617 N VAL A 36 17.699 34.331 34.674 1.00 0.00 N ATOM 618 CA VAL A 36 16.311 33.852 34.871 1.00 0.00 C ATOM 619 C VAL A 36 15.813 33.098 33.636 1.00 0.00 C ATOM 620 O VAL A 36 15.286 31.993 33.769 1.00 0.00 O ATOM 621 CB VAL A 36 15.344 35.000 35.241 1.00 0.00 C ATOM 622 CG1 VAL A 36 13.887 34.533 35.358 1.00 0.00 C ATOM 623 CG2 VAL A 36 15.715 35.613 36.597 1.00 0.00 C ATOM 0 H VAL A 36 17.793 35.347 34.665 1.00 0.00 H new ATOM 0 HA VAL A 36 16.328 33.162 35.715 1.00 0.00 H new ATOM 0 HB VAL A 36 15.436 35.726 34.433 1.00 0.00 H new ATOM 0 HG11 VAL A 36 13.253 35.380 35.620 1.00 0.00 H new ATOM 0 HG12 VAL A 36 13.561 34.116 34.405 1.00 0.00 H new ATOM 0 HG13 VAL A 36 13.811 33.770 36.133 1.00 0.00 H new ATOM 0 HG21 VAL A 36 15.020 36.418 36.835 1.00 0.00 H new ATOM 0 HG22 VAL A 36 15.660 34.846 37.370 1.00 0.00 H new ATOM 0 HG23 VAL A 36 16.729 36.011 36.551 1.00 0.00 H new ATOM 633 N TRP A 37 16.026 33.632 32.428 1.00 0.00 N ATOM 634 CA TRP A 37 15.545 33.026 31.173 1.00 0.00 C ATOM 635 C TRP A 37 16.157 31.650 30.879 1.00 0.00 C ATOM 636 O TRP A 37 15.527 30.817 30.226 1.00 0.00 O ATOM 637 CB TRP A 37 15.851 33.955 29.990 1.00 0.00 C ATOM 638 CG TRP A 37 15.443 35.398 30.080 1.00 0.00 C ATOM 639 CD1 TRP A 37 16.033 36.380 29.363 1.00 0.00 C ATOM 640 CD2 TRP A 37 14.425 36.065 30.906 1.00 0.00 C ATOM 641 NE1 TRP A 37 15.465 37.593 29.681 1.00 0.00 N ATOM 642 CE2 TRP A 37 14.502 37.470 30.656 1.00 0.00 C ATOM 643 CE3 TRP A 37 13.458 35.650 31.851 1.00 0.00 C ATOM 644 CZ2 TRP A 37 13.705 38.408 31.332 1.00 0.00 C ATOM 645 CZ3 TRP A 37 12.667 36.583 32.554 1.00 0.00 C ATOM 646 CH2 TRP A 37 12.797 37.960 32.304 1.00 0.00 C ATOM 0 H TRP A 37 16.540 34.502 32.289 1.00 0.00 H new ATOM 0 HA TRP A 37 14.472 32.887 31.302 1.00 0.00 H new ATOM 0 HB2 TRP A 37 16.927 33.926 29.817 1.00 0.00 H new ATOM 0 HB3 TRP A 37 15.375 33.532 29.106 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.830 36.235 28.648 1.00 0.00 H new ATOM 0 HE1 TRP A 37 15.727 38.478 29.246 1.00 0.00 H new ATOM 0 HE3 TRP A 37 13.322 34.595 32.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 13.790 39.461 31.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.956 36.237 33.290 1.00 0.00 H new ATOM 0 HH2 TRP A 37 12.201 38.670 32.857 1.00 0.00 H new ATOM 657 N THR A 38 17.376 31.400 31.354 1.00 0.00 N ATOM 658 CA THR A 38 18.125 30.143 31.147 1.00 0.00 C ATOM 659 C THR A 38 18.227 29.279 32.411 1.00 0.00 C ATOM 660 O THR A 38 18.802 28.190 32.378 1.00 0.00 O ATOM 661 CB THR A 38 19.520 30.437 30.577 1.00 0.00 C ATOM 662 OG1 THR A 38 20.236 31.288 31.441 1.00 0.00 O ATOM 663 CG2 THR A 38 19.460 31.122 29.213 1.00 0.00 C ATOM 0 H THR A 38 17.893 32.081 31.911 1.00 0.00 H new ATOM 0 HA THR A 38 17.554 29.559 30.425 1.00 0.00 H new ATOM 0 HB THR A 38 20.013 29.470 30.474 1.00 0.00 H new ATOM 0 HG1 THR A 38 19.928 32.210 31.321 1.00 0.00 H new ATOM 0 HG21 THR A 38 20.472 31.308 28.854 1.00 0.00 H new ATOM 0 HG22 THR A 38 18.937 30.479 28.506 1.00 0.00 H new ATOM 0 HG23 THR A 38 18.928 32.069 29.305 1.00 0.00 H new ATOM 671 N ASN A 39 17.654 29.740 33.525 1.00 0.00 N ATOM 672 CA ASN A 39 17.792 29.181 34.873 1.00 0.00 C ATOM 673 C ASN A 39 19.242 29.114 35.419 1.00 0.00 C ATOM 674 O ASN A 39 19.533 28.362 36.352 1.00 0.00 O ATOM 675 CB ASN A 39 17.002 27.862 34.973 1.00 0.00 C ATOM 676 CG ASN A 39 16.666 27.479 36.400 1.00 0.00 C ATOM 677 OD1 ASN A 39 16.495 28.321 37.277 1.00 0.00 O ATOM 678 ND2 ASN A 39 16.531 26.203 36.663 1.00 0.00 N ATOM 0 H ASN A 39 17.047 30.560 33.510 1.00 0.00 H new ATOM 0 HA ASN A 39 17.341 29.893 35.564 1.00 0.00 H new ATOM 0 HB2 ASN A 39 16.079 27.954 34.400 1.00 0.00 H new ATOM 0 HB3 ASN A 39 17.583 27.061 34.515 1.00 0.00 H new ATOM 0 HD21 ASN A 39 16.281 25.900 37.604 1.00 0.00 H new ATOM 0 HD22 ASN A 39 16.676 25.512 35.926 1.00 0.00 H new ATOM 685 N LEU A 40 20.160 29.913 34.866 1.00 0.00 N ATOM 686 CA LEU A 40 21.516 30.158 35.380 1.00 0.00 C ATOM 687 C LEU A 40 21.489 31.112 36.601 1.00 0.00 C ATOM 688 O LEU A 40 20.435 31.410 37.170 1.00 0.00 O ATOM 689 CB LEU A 40 22.388 30.687 34.209 1.00 0.00 C ATOM 690 CG LEU A 40 23.201 29.609 33.468 1.00 0.00 C ATOM 691 CD1 LEU A 40 22.334 28.522 32.840 1.00 0.00 C ATOM 692 CD2 LEU A 40 24.022 30.267 32.357 1.00 0.00 C ATOM 0 H LEU A 40 19.972 30.432 34.008 1.00 0.00 H new ATOM 0 HA LEU A 40 21.959 29.233 35.750 1.00 0.00 H new ATOM 0 HB2 LEU A 40 21.740 31.190 33.491 1.00 0.00 H new ATOM 0 HB3 LEU A 40 23.076 31.437 34.598 1.00 0.00 H new ATOM 0 HG LEU A 40 23.837 29.134 34.215 1.00 0.00 H new ATOM 0 HD11 LEU A 40 22.970 27.796 32.334 1.00 0.00 H new ATOM 0 HD12 LEU A 40 21.759 28.021 33.618 1.00 0.00 H new ATOM 0 HD13 LEU A 40 21.653 28.972 32.118 1.00 0.00 H new ATOM 0 HD21 LEU A 40 24.598 29.506 31.831 1.00 0.00 H new ATOM 0 HD22 LEU A 40 23.352 30.764 31.655 1.00 0.00 H new ATOM 0 HD23 LEU A 40 24.701 31.000 32.792 1.00 0.00 H new ATOM 704 N THR A 41 22.662 31.600 36.996 1.00 0.00 N ATOM 705 CA THR A 41 22.892 32.742 37.900 1.00 0.00 C ATOM 706 C THR A 41 23.916 33.693 37.256 1.00 0.00 C ATOM 707 O THR A 41 24.665 33.276 36.368 1.00 0.00 O ATOM 708 CB THR A 41 23.335 32.269 39.294 1.00 0.00 C ATOM 709 OG1 THR A 41 24.139 31.106 39.220 1.00 0.00 O ATOM 710 CG2 THR A 41 22.135 31.919 40.170 1.00 0.00 C ATOM 0 H THR A 41 23.539 31.187 36.677 1.00 0.00 H new ATOM 0 HA THR A 41 21.958 33.285 38.046 1.00 0.00 H new ATOM 0 HB THR A 41 23.899 33.097 39.723 1.00 0.00 H new ATOM 0 HG1 THR A 41 24.404 30.834 40.123 1.00 0.00 H new ATOM 0 HG21 THR A 41 22.483 31.588 41.149 1.00 0.00 H new ATOM 0 HG22 THR A 41 21.502 32.798 40.288 1.00 0.00 H new ATOM 0 HG23 THR A 41 21.562 31.120 39.700 1.00 0.00 H new ATOM 718 N GLU A 42 23.917 34.979 37.624 1.00 0.00 N ATOM 719 CA GLU A 42 24.638 36.053 36.909 1.00 0.00 C ATOM 720 C GLU A 42 26.132 35.774 36.684 1.00 0.00 C ATOM 721 O GLU A 42 26.622 36.005 35.577 1.00 0.00 O ATOM 722 CB GLU A 42 24.426 37.388 37.647 1.00 0.00 C ATOM 723 CG GLU A 42 25.015 38.618 36.926 1.00 0.00 C ATOM 724 CD GLU A 42 26.454 38.988 37.325 1.00 0.00 C ATOM 725 OE1 GLU A 42 26.795 38.948 38.530 1.00 0.00 O ATOM 726 OE2 GLU A 42 27.250 39.406 36.448 1.00 0.00 O ATOM 0 H GLU A 42 23.409 35.315 38.442 1.00 0.00 H new ATOM 0 HA GLU A 42 24.212 36.104 35.907 1.00 0.00 H new ATOM 0 HB2 GLU A 42 23.357 37.544 37.790 1.00 0.00 H new ATOM 0 HB3 GLU A 42 24.873 37.315 38.639 1.00 0.00 H new ATOM 0 HG2 GLU A 42 24.989 38.436 35.852 1.00 0.00 H new ATOM 0 HG3 GLU A 42 24.370 39.475 37.120 1.00 0.00 H new ATOM 733 N ALA A 43 26.841 35.211 37.667 1.00 0.00 N ATOM 734 CA ALA A 43 28.246 34.827 37.518 1.00 0.00 C ATOM 735 C ALA A 43 28.453 33.795 36.394 1.00 0.00 C ATOM 736 O ALA A 43 29.359 33.938 35.572 1.00 0.00 O ATOM 737 CB ALA A 43 28.742 34.278 38.859 1.00 0.00 C ATOM 0 H ALA A 43 26.455 35.009 38.589 1.00 0.00 H new ATOM 0 HA ALA A 43 28.822 35.708 37.234 1.00 0.00 H new ATOM 0 HB1 ALA A 43 29.788 33.986 38.768 1.00 0.00 H new ATOM 0 HB2 ALA A 43 28.645 35.047 39.625 1.00 0.00 H new ATOM 0 HB3 ALA A 43 28.146 33.409 39.139 1.00 0.00 H new ATOM 743 N ARG A 44 27.573 32.788 36.289 1.00 0.00 N ATOM 744 CA ARG A 44 27.635 31.760 35.232 1.00 0.00 C ATOM 745 C ARG A 44 27.437 32.376 33.846 1.00 0.00 C ATOM 746 O ARG A 44 28.131 32.006 32.900 1.00 0.00 O ATOM 747 CB ARG A 44 26.595 30.648 35.474 1.00 0.00 C ATOM 748 CG ARG A 44 26.603 29.991 36.867 1.00 0.00 C ATOM 749 CD ARG A 44 27.957 29.389 37.270 1.00 0.00 C ATOM 750 NE ARG A 44 28.702 30.259 38.198 1.00 0.00 N ATOM 751 CZ ARG A 44 29.980 30.579 38.165 1.00 0.00 C ATOM 752 NH1 ARG A 44 30.797 30.273 37.204 1.00 0.00 N ATOM 753 NH2 ARG A 44 30.490 31.231 39.158 1.00 0.00 N1+ ATOM 0 H ARG A 44 26.795 32.661 36.936 1.00 0.00 H new ATOM 0 HA ARG A 44 28.630 31.316 35.271 1.00 0.00 H new ATOM 0 HB2 ARG A 44 25.603 31.065 35.299 1.00 0.00 H new ATOM 0 HB3 ARG A 44 26.749 29.868 34.728 1.00 0.00 H new ATOM 0 HG2 ARG A 44 26.313 30.735 37.609 1.00 0.00 H new ATOM 0 HG3 ARG A 44 25.847 29.206 36.891 1.00 0.00 H new ATOM 0 HD2 ARG A 44 27.796 28.417 37.737 1.00 0.00 H new ATOM 0 HD3 ARG A 44 28.556 29.217 36.376 1.00 0.00 H new ATOM 0 HE ARG A 44 28.160 30.664 38.961 1.00 0.00 H new ATOM 0 HH11 ARG A 44 30.461 29.746 36.398 1.00 0.00 H new ATOM 0 HH12 ARG A 44 31.775 30.559 37.255 1.00 0.00 H new ATOM 0 HH21 ARG A 44 29.905 31.490 39.952 1.00 0.00 H new ATOM 0 HH22 ARG A 44 31.478 31.486 39.147 1.00 0.00 H new ATOM 767 N VAL A 45 26.542 33.363 33.732 1.00 0.00 N ATOM 768 CA VAL A 45 26.339 34.136 32.494 1.00 0.00 C ATOM 769 C VAL A 45 27.585 34.970 32.170 1.00 0.00 C ATOM 770 O VAL A 45 28.086 34.906 31.049 1.00 0.00 O ATOM 771 CB VAL A 45 25.070 35.011 32.579 1.00 0.00 C ATOM 772 CG1 VAL A 45 24.847 35.831 31.302 1.00 0.00 C ATOM 773 CG2 VAL A 45 23.819 34.147 32.788 1.00 0.00 C ATOM 0 H VAL A 45 25.933 33.652 34.498 1.00 0.00 H new ATOM 0 HA VAL A 45 26.186 33.434 31.674 1.00 0.00 H new ATOM 0 HB VAL A 45 25.226 35.681 33.425 1.00 0.00 H new ATOM 0 HG11 VAL A 45 23.943 36.431 31.408 1.00 0.00 H new ATOM 0 HG12 VAL A 45 25.701 36.488 31.138 1.00 0.00 H new ATOM 0 HG13 VAL A 45 24.738 35.158 30.452 1.00 0.00 H new ATOM 0 HG21 VAL A 45 22.939 34.788 32.844 1.00 0.00 H new ATOM 0 HG22 VAL A 45 23.711 33.455 31.953 1.00 0.00 H new ATOM 0 HG23 VAL A 45 23.917 33.583 33.716 1.00 0.00 H new ATOM 783 N ARG A 46 28.147 35.692 33.149 1.00 0.00 N ATOM 784 CA ARG A 46 29.366 36.507 32.980 1.00 0.00 C ATOM 785 C ARG A 46 30.558 35.674 32.480 1.00 0.00 C ATOM 786 O ARG A 46 31.270 36.108 31.571 1.00 0.00 O ATOM 787 CB ARG A 46 29.669 37.208 34.319 1.00 0.00 C ATOM 788 CG ARG A 46 30.584 38.427 34.142 1.00 0.00 C ATOM 789 CD ARG A 46 31.142 38.945 35.472 1.00 0.00 C ATOM 790 NE ARG A 46 30.109 39.351 36.445 1.00 0.00 N ATOM 791 CZ ARG A 46 30.361 39.824 37.651 1.00 0.00 C ATOM 792 NH1 ARG A 46 31.568 40.085 38.062 1.00 0.00 N1+ ATOM 793 NH2 ARG A 46 29.400 40.058 38.488 1.00 0.00 N ATOM 0 H ARG A 46 27.766 35.729 34.094 1.00 0.00 H new ATOM 0 HA ARG A 46 29.195 37.257 32.208 1.00 0.00 H new ATOM 0 HB2 ARG A 46 28.734 37.522 34.782 1.00 0.00 H new ATOM 0 HB3 ARG A 46 30.139 36.499 35.000 1.00 0.00 H new ATOM 0 HG2 ARG A 46 31.412 38.163 33.484 1.00 0.00 H new ATOM 0 HG3 ARG A 46 30.028 39.225 33.650 1.00 0.00 H new ATOM 0 HD2 ARG A 46 31.762 38.168 35.920 1.00 0.00 H new ATOM 0 HD3 ARG A 46 31.792 39.797 35.273 1.00 0.00 H new ATOM 0 HE ARG A 46 29.132 39.260 36.166 1.00 0.00 H new ATOM 0 HH11 ARG A 46 32.363 39.925 37.444 1.00 0.00 H new ATOM 0 HH12 ARG A 46 31.719 40.450 39.003 1.00 0.00 H new ATOM 0 HH21 ARG A 46 28.433 39.877 38.218 1.00 0.00 H new ATOM 0 HH22 ARG A 46 29.610 40.424 39.417 1.00 0.00 H new ATOM 807 N VAL A 47 30.725 34.459 33.012 1.00 0.00 N ATOM 808 CA VAL A 47 31.735 33.470 32.589 1.00 0.00 C ATOM 809 C VAL A 47 31.454 32.900 31.193 1.00 0.00 C ATOM 810 O VAL A 47 32.395 32.694 30.419 1.00 0.00 O ATOM 811 CB VAL A 47 31.842 32.343 33.640 1.00 0.00 C ATOM 812 CG1 VAL A 47 32.710 31.161 33.184 1.00 0.00 C ATOM 813 CG2 VAL A 47 32.467 32.897 34.925 1.00 0.00 C ATOM 0 H VAL A 47 30.142 34.120 33.777 1.00 0.00 H new ATOM 0 HA VAL A 47 32.692 33.987 32.521 1.00 0.00 H new ATOM 0 HB VAL A 47 30.826 31.982 33.796 1.00 0.00 H new ATOM 0 HG11 VAL A 47 32.741 30.407 33.971 1.00 0.00 H new ATOM 0 HG12 VAL A 47 32.285 30.725 32.280 1.00 0.00 H new ATOM 0 HG13 VAL A 47 33.721 31.511 32.977 1.00 0.00 H new ATOM 0 HG21 VAL A 47 32.542 32.101 35.666 1.00 0.00 H new ATOM 0 HG22 VAL A 47 33.462 33.285 34.708 1.00 0.00 H new ATOM 0 HG23 VAL A 47 31.842 33.700 35.317 1.00 0.00 H new ATOM 823 N TRP A 48 30.186 32.683 30.826 1.00 0.00 N ATOM 824 CA TRP A 48 29.813 32.213 29.486 1.00 0.00 C ATOM 825 C TRP A 48 30.226 33.209 28.393 1.00 0.00 C ATOM 826 O TRP A 48 30.765 32.787 27.366 1.00 0.00 O ATOM 827 CB TRP A 48 28.306 31.916 29.421 1.00 0.00 C ATOM 828 CG TRP A 48 27.844 31.281 28.143 1.00 0.00 C ATOM 829 CD1 TRP A 48 27.660 29.955 27.953 1.00 0.00 C ATOM 830 CD2 TRP A 48 27.512 31.913 26.862 1.00 0.00 C ATOM 831 NE1 TRP A 48 27.252 29.723 26.654 1.00 0.00 N ATOM 832 CE2 TRP A 48 27.137 30.892 25.937 1.00 0.00 C ATOM 833 CE3 TRP A 48 27.498 33.241 26.382 1.00 0.00 C ATOM 834 CZ2 TRP A 48 26.779 31.169 24.608 1.00 0.00 C ATOM 835 CZ3 TRP A 48 27.154 33.531 25.048 1.00 0.00 C ATOM 836 CH2 TRP A 48 26.797 32.500 24.160 1.00 0.00 C ATOM 0 H TRP A 48 29.391 32.828 31.448 1.00 0.00 H new ATOM 0 HA TRP A 48 30.358 31.288 29.297 1.00 0.00 H new ATOM 0 HB2 TRP A 48 28.043 31.261 30.251 1.00 0.00 H new ATOM 0 HB3 TRP A 48 27.760 32.848 29.565 1.00 0.00 H new ATOM 0 HD1 TRP A 48 27.809 29.193 28.703 1.00 0.00 H new ATOM 0 HE1 TRP A 48 27.059 28.797 26.272 1.00 0.00 H new ATOM 0 HE3 TRP A 48 27.756 34.049 27.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 26.494 30.370 23.940 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 27.164 34.554 24.703 1.00 0.00 H new ATOM 0 HH2 TRP A 48 26.538 32.731 23.137 1.00 0.00 H new ATOM 847 N PHE A 49 30.046 34.518 28.618 1.00 0.00 N ATOM 848 CA PHE A 49 30.409 35.553 27.641 1.00 0.00 C ATOM 849 C PHE A 49 31.931 35.676 27.441 1.00 0.00 C ATOM 850 O PHE A 49 32.384 35.616 26.293 1.00 0.00 O ATOM 851 CB PHE A 49 29.725 36.889 27.985 1.00 0.00 C ATOM 852 CG PHE A 49 28.298 36.980 27.461 1.00 0.00 C ATOM 853 CD1 PHE A 49 28.062 37.410 26.142 1.00 0.00 C ATOM 854 CD2 PHE A 49 27.203 36.616 28.267 1.00 0.00 C ATOM 855 CE1 PHE A 49 26.750 37.475 25.635 1.00 0.00 C ATOM 856 CE2 PHE A 49 25.895 36.646 27.752 1.00 0.00 C ATOM 857 CZ PHE A 49 25.667 37.074 26.434 1.00 0.00 C ATOM 0 H PHE A 49 29.646 34.888 29.480 1.00 0.00 H new ATOM 0 HA PHE A 49 30.028 35.242 26.668 1.00 0.00 H new ATOM 0 HB2 PHE A 49 29.718 37.019 29.067 1.00 0.00 H new ATOM 0 HB3 PHE A 49 30.312 37.709 27.570 1.00 0.00 H new ATOM 0 HD1 PHE A 49 28.894 37.692 25.514 1.00 0.00 H new ATOM 0 HD2 PHE A 49 27.369 36.311 29.290 1.00 0.00 H new ATOM 0 HE1 PHE A 49 26.576 37.833 24.631 1.00 0.00 H new ATOM 0 HE2 PHE A 49 25.065 36.340 28.371 1.00 0.00 H new ATOM 0 HZ PHE A 49 24.663 37.095 26.037 1.00 0.00 H new ATOM 867 N LYS A 50 32.756 35.711 28.506 1.00 0.00 N ATOM 868 CA LYS A 50 34.232 35.708 28.335 1.00 0.00 C ATOM 869 C LYS A 50 34.814 34.393 27.801 1.00 0.00 C ATOM 870 O LYS A 50 35.957 34.391 27.349 1.00 0.00 O ATOM 871 CB LYS A 50 35.008 36.235 29.555 1.00 0.00 C ATOM 872 CG LYS A 50 34.805 35.481 30.882 1.00 0.00 C ATOM 873 CD LYS A 50 35.943 35.707 31.903 1.00 0.00 C ATOM 874 CE LYS A 50 36.585 37.105 31.917 1.00 0.00 C ATOM 875 NZ LYS A 50 35.689 38.176 32.417 1.00 0.00 N1+ ATOM 0 H LYS A 50 32.440 35.741 29.475 1.00 0.00 H new ATOM 0 HA LYS A 50 34.388 36.437 27.540 1.00 0.00 H new ATOM 0 HB2 LYS A 50 36.071 36.220 29.314 1.00 0.00 H new ATOM 0 HB3 LYS A 50 34.731 37.278 29.710 1.00 0.00 H new ATOM 0 HG2 LYS A 50 33.861 35.795 31.328 1.00 0.00 H new ATOM 0 HG3 LYS A 50 34.721 34.414 30.675 1.00 0.00 H new ATOM 0 HD2 LYS A 50 35.553 35.501 32.900 1.00 0.00 H new ATOM 0 HD3 LYS A 50 36.726 34.974 31.709 1.00 0.00 H new ATOM 0 HE2 LYS A 50 37.481 37.076 32.537 1.00 0.00 H new ATOM 0 HE3 LYS A 50 36.906 37.356 30.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 36.191 39.086 32.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 34.845 38.233 31.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 35.402 37.961 33.393 1.00 0.00 H new ATOM 889 N ASN A 51 34.038 33.308 27.754 1.00 0.00 N ATOM 890 CA ASN A 51 34.413 32.097 27.014 1.00 0.00 C ATOM 891 C ASN A 51 33.987 32.114 25.538 1.00 0.00 C ATOM 892 O ASN A 51 34.674 31.519 24.710 1.00 0.00 O ATOM 893 CB ASN A 51 33.923 30.855 27.767 1.00 0.00 C ATOM 894 CG ASN A 51 34.937 30.481 28.826 1.00 0.00 C ATOM 895 OD1 ASN A 51 36.000 29.968 28.518 1.00 0.00 O ATOM 896 ND2 ASN A 51 34.692 30.796 30.073 1.00 0.00 N ATOM 0 H ASN A 51 33.136 33.242 28.225 1.00 0.00 H new ATOM 0 HA ASN A 51 35.502 32.064 26.970 1.00 0.00 H new ATOM 0 HB2 ASN A 51 32.955 31.053 28.227 1.00 0.00 H new ATOM 0 HB3 ASN A 51 33.782 30.026 27.073 1.00 0.00 H new ATOM 0 HD21 ASN A 51 35.392 30.613 30.792 1.00 0.00 H new ATOM 0 HD22 ASN A 51 33.802 31.225 30.325 1.00 0.00 H new ATOM 903 N ARG A 52 32.932 32.847 25.156 1.00 0.00 N ATOM 904 CA ARG A 52 32.477 32.902 23.752 1.00 0.00 C ATOM 905 C ARG A 52 33.488 33.578 22.826 1.00 0.00 C ATOM 906 O ARG A 52 33.735 33.089 21.726 1.00 0.00 O ATOM 907 CB ARG A 52 31.083 33.553 23.671 1.00 0.00 C ATOM 908 CG ARG A 52 30.137 32.852 22.672 1.00 0.00 C ATOM 909 CD ARG A 52 29.945 31.342 22.929 1.00 0.00 C ATOM 910 NE ARG A 52 29.895 31.046 24.373 1.00 0.00 N ATOM 911 CZ ARG A 52 30.479 30.055 25.017 1.00 0.00 C ATOM 912 NH1 ARG A 52 30.930 28.978 24.455 1.00 0.00 N ATOM 913 NH2 ARG A 52 30.652 30.131 26.297 1.00 0.00 N1+ ATOM 0 H ARG A 52 32.375 33.412 25.797 1.00 0.00 H new ATOM 0 HA ARG A 52 32.397 31.877 23.390 1.00 0.00 H new ATOM 0 HB2 ARG A 52 30.627 33.542 24.661 1.00 0.00 H new ATOM 0 HB3 ARG A 52 31.194 34.598 23.383 1.00 0.00 H new ATOM 0 HG2 ARG A 52 29.164 33.341 22.708 1.00 0.00 H new ATOM 0 HG3 ARG A 52 30.526 32.990 21.663 1.00 0.00 H new ATOM 0 HD2 ARG A 52 29.024 31.004 22.454 1.00 0.00 H new ATOM 0 HD3 ARG A 52 30.762 30.786 22.470 1.00 0.00 H new ATOM 0 HE ARG A 52 29.341 31.686 24.943 1.00 0.00 H new ATOM 0 HH11 ARG A 52 30.844 28.855 23.446 1.00 0.00 H new ATOM 0 HH12 ARG A 52 31.371 28.253 25.022 1.00 0.00 H new ATOM 0 HH21 ARG A 52 30.337 30.957 26.806 1.00 0.00 H new ATOM 0 HH22 ARG A 52 31.104 29.365 26.797 1.00 0.00 H new