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 Single : A 9 THR OG1 : rot 180:sc= -0.127 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0.371 K(o=0.37,f=-3!) USER MOD Single : A 14 GLN : amide:sc= 0.141 X(o=0.14,f=0) USER MOD Single : A 19 THR OG1 : rot 70:sc= 1.3 USER MOD Single : A 21 GLN : amide:sc= -0.0886 X(o=-0.089,f=-0.089) USER MOD Single : A 23 ASN : amide:sc= 0.51 K(o=0.51,f=-4.3!) USER MOD Single : A 25 TYR OH : rot 30:sc= 0.145 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 90:sc= 1.26 USER MOD Single : A 38 THR OG1 : rot -86:sc= 1.24 USER MOD Single : A 39 ASN : amide:sc= -0.108 K(o=-0.11,f=-0.64) 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= 0.212 X(o=0.21,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 178 N THR A 9 22.584 23.579 28.573 1.00 0.00 N ATOM 179 CA THR A 9 21.654 22.797 27.736 1.00 0.00 C ATOM 180 C THR A 9 21.188 23.601 26.516 1.00 0.00 C ATOM 181 O THR A 9 21.287 24.831 26.498 1.00 0.00 O ATOM 182 CB THR A 9 20.440 22.283 28.540 1.00 0.00 C ATOM 183 OG1 THR A 9 19.472 23.293 28.697 1.00 0.00 O ATOM 184 CG2 THR A 9 20.786 21.774 29.940 1.00 0.00 C ATOM 0 HA THR A 9 22.208 21.927 27.383 1.00 0.00 H new ATOM 0 HB THR A 9 20.062 21.448 27.951 1.00 0.00 H new ATOM 0 HG1 THR A 9 18.713 22.942 29.208 1.00 0.00 H new ATOM 0 HG21 THR A 9 19.878 21.432 30.437 1.00 0.00 H new ATOM 0 HG22 THR A 9 21.491 20.947 29.862 1.00 0.00 H new ATOM 0 HG23 THR A 9 21.235 22.580 30.520 1.00 0.00 H new ATOM 192 N SER A 10 20.617 22.944 25.504 1.00 0.00 N ATOM 193 CA SER A 10 20.082 23.606 24.303 1.00 0.00 C ATOM 194 C SER A 10 18.867 24.501 24.593 1.00 0.00 C ATOM 195 O SER A 10 18.540 25.365 23.779 1.00 0.00 O ATOM 196 CB SER A 10 19.710 22.579 23.226 1.00 0.00 C ATOM 197 OG SER A 10 20.763 21.655 23.013 1.00 0.00 O ATOM 0 H SER A 10 20.510 21.930 25.491 1.00 0.00 H new ATOM 0 HA SER A 10 20.884 24.249 23.941 1.00 0.00 H new ATOM 0 HB2 SER A 10 18.809 22.044 23.526 1.00 0.00 H new ATOM 0 HB3 SER A 10 19.480 23.094 22.293 1.00 0.00 H new ATOM 0 HG SER A 10 20.499 21.011 22.323 1.00 0.00 H new ATOM 203 N GLN A 11 18.193 24.346 25.742 1.00 0.00 N ATOM 204 CA GLN A 11 17.187 25.307 26.228 1.00 0.00 C ATOM 205 C GLN A 11 17.851 26.627 26.673 1.00 0.00 C ATOM 206 O GLN A 11 17.289 27.698 26.441 1.00 0.00 O ATOM 207 CB GLN A 11 16.376 24.653 27.365 1.00 0.00 C ATOM 208 CG GLN A 11 15.262 25.519 27.986 1.00 0.00 C ATOM 209 CD GLN A 11 13.978 25.627 27.164 1.00 0.00 C ATOM 210 OE1 GLN A 11 13.102 24.769 27.203 1.00 0.00 O ATOM 211 NE2 GLN A 11 13.769 26.697 26.430 1.00 0.00 N ATOM 0 H GLN A 11 18.329 23.549 26.364 1.00 0.00 H new ATOM 0 HA GLN A 11 16.504 25.564 25.418 1.00 0.00 H new ATOM 0 HB2 GLN A 11 15.926 23.737 26.983 1.00 0.00 H new ATOM 0 HB3 GLN A 11 17.067 24.363 28.157 1.00 0.00 H new ATOM 0 HG2 GLN A 11 15.012 25.112 28.966 1.00 0.00 H new ATOM 0 HG3 GLN A 11 15.654 26.523 28.149 1.00 0.00 H new ATOM 0 HE21 GLN A 11 14.480 27.427 26.379 1.00 0.00 H new ATOM 0 HE22 GLN A 11 12.896 26.797 25.912 1.00 0.00 H new ATOM 220 N GLN A 12 19.058 26.574 27.252 1.00 0.00 N ATOM 221 CA GLN A 12 19.818 27.765 27.662 1.00 0.00 C ATOM 222 C GLN A 12 20.549 28.408 26.471 1.00 0.00 C ATOM 223 O GLN A 12 20.464 29.618 26.255 1.00 0.00 O ATOM 224 CB GLN A 12 20.842 27.429 28.770 1.00 0.00 C ATOM 225 CG GLN A 12 20.397 26.491 29.907 1.00 0.00 C ATOM 226 CD GLN A 12 19.251 26.998 30.774 1.00 0.00 C ATOM 227 OE1 GLN A 12 18.306 27.637 30.331 1.00 0.00 O ATOM 228 NE2 GLN A 12 19.271 26.706 32.056 1.00 0.00 N ATOM 0 H GLN A 12 19.539 25.697 27.451 1.00 0.00 H new ATOM 0 HA GLN A 12 19.092 28.477 28.055 1.00 0.00 H new ATOM 0 HB2 GLN A 12 21.716 26.984 28.293 1.00 0.00 H new ATOM 0 HB3 GLN A 12 21.167 28.367 29.219 1.00 0.00 H new ATOM 0 HG2 GLN A 12 20.103 25.536 29.471 1.00 0.00 H new ATOM 0 HG3 GLN A 12 21.256 26.297 30.550 1.00 0.00 H new ATOM 0 HE21 GLN A 12 20.049 26.174 32.446 1.00 0.00 H new ATOM 0 HE22 GLN A 12 18.508 27.011 32.661 1.00 0.00 H new ATOM 237 N LEU A 13 21.262 27.595 25.682 1.00 0.00 N ATOM 238 CA LEU A 13 22.164 28.053 24.618 1.00 0.00 C ATOM 239 C LEU A 13 21.440 28.863 23.537 1.00 0.00 C ATOM 240 O LEU A 13 21.975 29.870 23.084 1.00 0.00 O ATOM 241 CB LEU A 13 22.896 26.841 24.012 1.00 0.00 C ATOM 242 CG LEU A 13 23.950 26.198 24.938 1.00 0.00 C ATOM 243 CD1 LEU A 13 24.440 24.885 24.337 1.00 0.00 C ATOM 244 CD2 LEU A 13 25.158 27.114 25.149 1.00 0.00 C ATOM 0 H LEU A 13 21.227 26.579 25.767 1.00 0.00 H new ATOM 0 HA LEU A 13 22.892 28.732 25.063 1.00 0.00 H new ATOM 0 HB2 LEU A 13 22.158 26.085 23.743 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.384 27.153 23.089 1.00 0.00 H new ATOM 0 HG LEU A 13 23.469 26.025 25.901 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.184 24.438 24.997 1.00 0.00 H new ATOM 0 HD12 LEU A 13 23.599 24.201 24.222 1.00 0.00 H new ATOM 0 HD13 LEU A 13 24.888 25.076 23.362 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.876 26.624 25.807 1.00 0.00 H new ATOM 0 HD22 LEU A 13 25.629 27.322 24.188 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.830 28.049 25.603 1.00 0.00 H new ATOM 256 N GLN A 14 20.202 28.499 23.190 1.00 0.00 N ATOM 257 CA GLN A 14 19.396 29.219 22.196 1.00 0.00 C ATOM 258 C GLN A 14 18.988 30.644 22.623 1.00 0.00 C ATOM 259 O GLN A 14 18.755 31.490 21.761 1.00 0.00 O ATOM 260 CB GLN A 14 18.158 28.375 21.864 1.00 0.00 C ATOM 261 CG GLN A 14 18.482 27.158 20.983 1.00 0.00 C ATOM 262 CD GLN A 14 18.727 27.552 19.530 1.00 0.00 C ATOM 263 OE1 GLN A 14 17.801 27.869 18.787 1.00 0.00 O ATOM 264 NE2 GLN A 14 19.954 27.586 19.064 1.00 0.00 N ATOM 0 H GLN A 14 19.727 27.691 23.593 1.00 0.00 H new ATOM 0 HA GLN A 14 20.021 29.358 21.314 1.00 0.00 H new ATOM 0 HB2 GLN A 14 17.698 28.034 22.791 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.424 29.000 21.355 1.00 0.00 H new ATOM 0 HG2 GLN A 14 19.364 26.652 21.375 1.00 0.00 H new ATOM 0 HG3 GLN A 14 17.658 26.446 21.031 1.00 0.00 H new ATOM 0 HE21 GLN A 14 20.735 27.326 19.666 1.00 0.00 H new ATOM 0 HE22 GLN A 14 20.126 27.872 18.100 1.00 0.00 H new ATOM 273 N GLU A 15 18.923 30.949 23.923 1.00 0.00 N ATOM 274 CA GLU A 15 18.737 32.326 24.416 1.00 0.00 C ATOM 275 C GLU A 15 20.057 33.114 24.337 1.00 0.00 C ATOM 276 O GLU A 15 20.076 34.283 23.934 1.00 0.00 O ATOM 277 CB GLU A 15 18.191 32.265 25.857 1.00 0.00 C ATOM 278 CG GLU A 15 17.897 33.624 26.515 1.00 0.00 C ATOM 279 CD GLU A 15 16.818 34.426 25.780 1.00 0.00 C ATOM 280 OE1 GLU A 15 15.717 33.885 25.518 1.00 0.00 O ATOM 281 OE2 GLU A 15 17.070 35.600 25.419 1.00 0.00 O ATOM 0 H GLU A 15 18.997 30.253 24.665 1.00 0.00 H new ATOM 0 HA GLU A 15 18.018 32.853 23.789 1.00 0.00 H new ATOM 0 HB2 GLU A 15 17.273 31.677 25.854 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.910 31.730 26.477 1.00 0.00 H new ATOM 0 HG2 GLU A 15 17.582 33.461 27.546 1.00 0.00 H new ATOM 0 HG3 GLU A 15 18.815 34.210 26.551 1.00 0.00 H new ATOM 288 N LEU A 16 21.164 32.449 24.682 1.00 0.00 N ATOM 289 CA LEU A 16 22.511 33.015 24.779 1.00 0.00 C ATOM 290 C LEU A 16 23.121 33.346 23.405 1.00 0.00 C ATOM 291 O LEU A 16 23.579 34.470 23.200 1.00 0.00 O ATOM 292 CB LEU A 16 23.389 32.024 25.571 1.00 0.00 C ATOM 293 CG LEU A 16 23.025 31.896 27.063 1.00 0.00 C ATOM 294 CD1 LEU A 16 23.592 30.612 27.669 1.00 0.00 C ATOM 295 CD2 LEU A 16 23.595 33.070 27.859 1.00 0.00 C ATOM 0 H LEU A 16 21.143 31.455 24.912 1.00 0.00 H new ATOM 0 HA LEU A 16 22.458 33.970 25.302 1.00 0.00 H new ATOM 0 HB2 LEU A 16 23.314 31.041 25.106 1.00 0.00 H new ATOM 0 HB3 LEU A 16 24.430 32.336 25.490 1.00 0.00 H new ATOM 0 HG LEU A 16 21.937 31.884 27.120 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.316 30.554 28.722 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.186 29.750 27.140 1.00 0.00 H new ATOM 0 HD13 LEU A 16 24.678 30.615 27.578 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.327 32.961 28.910 1.00 0.00 H new ATOM 0 HD22 LEU A 16 24.680 33.083 27.761 1.00 0.00 H new ATOM 0 HD23 LEU A 16 23.184 34.004 27.475 1.00 0.00 H new ATOM 307 N GLU A 17 23.084 32.424 22.438 1.00 0.00 N ATOM 308 CA GLU A 17 23.659 32.636 21.100 1.00 0.00 C ATOM 309 C GLU A 17 22.896 33.694 20.290 1.00 0.00 C ATOM 310 O GLU A 17 23.508 34.544 19.643 1.00 0.00 O ATOM 311 CB GLU A 17 23.781 31.301 20.339 1.00 0.00 C ATOM 312 CG GLU A 17 22.448 30.723 19.838 1.00 0.00 C ATOM 313 CD GLU A 17 22.661 29.384 19.134 1.00 0.00 C ATOM 314 OE1 GLU A 17 22.681 28.324 19.804 1.00 0.00 O ATOM 315 OE2 GLU A 17 22.812 29.386 17.887 1.00 0.00 O ATOM 0 H GLU A 17 22.654 31.507 22.558 1.00 0.00 H new ATOM 0 HA GLU A 17 24.664 33.035 21.239 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.443 31.444 19.485 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.257 30.569 20.991 1.00 0.00 H new ATOM 0 HG2 GLU A 17 21.766 30.592 20.678 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.977 31.427 19.152 1.00 0.00 H new ATOM 322 N ALA A 18 21.563 33.709 20.393 1.00 0.00 N ATOM 323 CA ALA A 18 20.731 34.718 19.748 1.00 0.00 C ATOM 324 C ALA A 18 20.990 36.113 20.346 1.00 0.00 C ATOM 325 O ALA A 18 21.030 37.100 19.608 1.00 0.00 O ATOM 326 CB ALA A 18 19.268 34.282 19.866 1.00 0.00 C ATOM 0 H ALA A 18 21.035 33.019 20.927 1.00 0.00 H new ATOM 0 HA ALA A 18 20.983 34.800 18.691 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.628 35.024 19.389 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.135 33.318 19.375 1.00 0.00 H new ATOM 0 HB3 ALA A 18 18.999 34.193 20.918 1.00 0.00 H new ATOM 332 N THR A 19 21.282 36.188 21.655 1.00 0.00 N ATOM 333 CA THR A 19 21.760 37.424 22.294 1.00 0.00 C ATOM 334 C THR A 19 23.147 37.818 21.768 1.00 0.00 C ATOM 335 O THR A 19 23.341 38.969 21.387 1.00 0.00 O ATOM 336 CB THR A 19 21.781 37.326 23.828 1.00 0.00 C ATOM 337 OG1 THR A 19 20.525 36.932 24.339 1.00 0.00 O ATOM 338 CG2 THR A 19 22.091 38.684 24.457 1.00 0.00 C ATOM 0 H THR A 19 21.194 35.399 22.296 1.00 0.00 H new ATOM 0 HA THR A 19 21.046 38.204 22.028 1.00 0.00 H new ATOM 0 HB THR A 19 22.547 36.590 24.073 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.357 35.995 24.107 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.100 38.588 25.543 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.067 39.029 24.115 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.328 39.404 24.163 1.00 0.00 H new ATOM 346 N PHE A 20 24.097 36.880 21.664 1.00 0.00 N ATOM 347 CA PHE A 20 25.450 37.147 21.148 1.00 0.00 C ATOM 348 C PHE A 20 25.436 37.705 19.712 1.00 0.00 C ATOM 349 O PHE A 20 26.202 38.615 19.394 1.00 0.00 O ATOM 350 CB PHE A 20 26.288 35.860 21.243 1.00 0.00 C ATOM 351 CG PHE A 20 27.776 36.046 20.993 1.00 0.00 C ATOM 352 CD1 PHE A 20 28.282 36.081 19.679 1.00 0.00 C ATOM 353 CD2 PHE A 20 28.664 36.165 22.079 1.00 0.00 C ATOM 354 CE1 PHE A 20 29.663 36.241 19.455 1.00 0.00 C ATOM 355 CE2 PHE A 20 30.042 36.323 21.854 1.00 0.00 C ATOM 356 CZ PHE A 20 30.544 36.357 20.542 1.00 0.00 C ATOM 0 H PHE A 20 23.950 35.908 21.937 1.00 0.00 H new ATOM 0 HA PHE A 20 25.904 37.923 21.764 1.00 0.00 H new ATOM 0 HB2 PHE A 20 26.152 35.427 22.234 1.00 0.00 H new ATOM 0 HB3 PHE A 20 25.901 35.138 20.524 1.00 0.00 H new ATOM 0 HD1 PHE A 20 27.608 35.985 18.840 1.00 0.00 H new ATOM 0 HD2 PHE A 20 28.284 36.135 23.090 1.00 0.00 H new ATOM 0 HE1 PHE A 20 30.045 36.275 18.445 1.00 0.00 H new ATOM 0 HE2 PHE A 20 30.717 36.419 22.692 1.00 0.00 H new ATOM 0 HZ PHE A 20 31.604 36.472 20.370 1.00 0.00 H new ATOM 366 N GLN A 21 24.520 37.234 18.856 1.00 0.00 N ATOM 367 CA GLN A 21 24.326 37.739 17.487 1.00 0.00 C ATOM 368 C GLN A 21 23.709 39.155 17.400 1.00 0.00 C ATOM 369 O GLN A 21 23.714 39.747 16.312 1.00 0.00 O ATOM 370 CB GLN A 21 23.504 36.716 16.681 1.00 0.00 C ATOM 371 CG GLN A 21 24.301 35.462 16.290 1.00 0.00 C ATOM 372 CD GLN A 21 25.457 35.768 15.341 1.00 0.00 C ATOM 373 OE1 GLN A 21 26.615 35.811 15.737 1.00 0.00 O ATOM 374 NE2 GLN A 21 25.201 36.030 14.079 1.00 0.00 N ATOM 0 H GLN A 21 23.880 36.477 19.098 1.00 0.00 H new ATOM 0 HA GLN A 21 25.319 37.853 17.052 1.00 0.00 H new ATOM 0 HB2 GLN A 21 22.635 36.417 17.267 1.00 0.00 H new ATOM 0 HB3 GLN A 21 23.128 37.195 15.777 1.00 0.00 H new ATOM 0 HG2 GLN A 21 24.692 34.990 17.191 1.00 0.00 H new ATOM 0 HG3 GLN A 21 23.631 34.743 15.819 1.00 0.00 H new ATOM 0 HE21 GLN A 21 24.241 35.998 13.736 1.00 0.00 H new ATOM 0 HE22 GLN A 21 25.962 36.266 13.442 1.00 0.00 H new ATOM 383 N ARG A 22 23.237 39.732 18.518 1.00 0.00 N ATOM 384 CA ARG A 22 22.777 41.135 18.610 1.00 0.00 C ATOM 385 C ARG A 22 23.618 42.032 19.533 1.00 0.00 C ATOM 386 O ARG A 22 23.609 43.248 19.332 1.00 0.00 O ATOM 387 CB ARG A 22 21.265 41.183 18.918 1.00 0.00 C ATOM 388 CG ARG A 22 20.859 40.642 20.300 1.00 0.00 C ATOM 389 CD ARG A 22 19.363 40.868 20.576 1.00 0.00 C ATOM 390 NE ARG A 22 18.963 40.503 21.953 1.00 0.00 N ATOM 391 CZ ARG A 22 19.182 41.197 23.058 1.00 0.00 C ATOM 392 NH1 ARG A 22 19.910 42.269 23.082 1.00 0.00 N ATOM 393 NH2 ARG A 22 18.652 40.834 24.184 1.00 0.00 N1+ ATOM 0 H ARG A 22 23.162 39.229 19.402 1.00 0.00 H new ATOM 0 HA ARG A 22 22.939 41.579 17.628 1.00 0.00 H new ATOM 0 HB2 ARG A 22 20.927 42.216 18.837 1.00 0.00 H new ATOM 0 HB3 ARG A 22 20.737 40.613 18.153 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.083 39.577 20.355 1.00 0.00 H new ATOM 0 HG3 ARG A 22 21.451 41.133 21.072 1.00 0.00 H new ATOM 0 HD2 ARG A 22 19.122 41.916 20.400 1.00 0.00 H new ATOM 0 HD3 ARG A 22 18.777 40.283 19.867 1.00 0.00 H new ATOM 0 HE ARG A 22 18.464 39.620 22.062 1.00 0.00 H new ATOM 0 HH11 ARG A 22 20.343 42.611 22.224 1.00 0.00 H new ATOM 0 HH12 ARG A 22 20.050 42.771 23.959 1.00 0.00 H new ATOM 0 HH21 ARG A 22 18.059 40.005 24.225 1.00 0.00 H new ATOM 0 HH22 ARG A 22 18.828 41.377 25.029 1.00 0.00 H new ATOM 407 N ASN A 23 24.335 41.468 20.508 1.00 0.00 N ATOM 408 CA ASN A 23 25.197 42.173 21.463 1.00 0.00 C ATOM 409 C ASN A 23 26.274 41.215 22.026 1.00 0.00 C ATOM 410 O ASN A 23 25.947 40.293 22.775 1.00 0.00 O ATOM 411 CB ASN A 23 24.283 42.727 22.579 1.00 0.00 C ATOM 412 CG ASN A 23 24.991 43.520 23.665 1.00 0.00 C ATOM 413 OD1 ASN A 23 26.200 43.720 23.663 1.00 0.00 O ATOM 414 ND2 ASN A 23 24.239 44.032 24.609 1.00 0.00 N ATOM 0 H ASN A 23 24.331 40.460 20.661 1.00 0.00 H new ATOM 0 HA ASN A 23 25.731 42.992 20.982 1.00 0.00 H new ATOM 0 HB2 ASN A 23 23.525 43.364 22.123 1.00 0.00 H new ATOM 0 HB3 ASN A 23 23.759 41.892 23.045 1.00 0.00 H new ATOM 0 HD21 ASN A 23 24.660 44.599 25.345 1.00 0.00 H new ATOM 0 HD22 ASN A 23 23.233 43.863 24.607 1.00 0.00 H new ATOM 421 N ARG A 24 27.564 41.437 21.722 1.00 0.00 N ATOM 422 CA ARG A 24 28.676 40.608 22.255 1.00 0.00 C ATOM 423 C ARG A 24 29.069 40.943 23.705 1.00 0.00 C ATOM 424 O ARG A 24 29.873 40.221 24.301 1.00 0.00 O ATOM 425 CB ARG A 24 29.926 40.687 21.353 1.00 0.00 C ATOM 426 CG ARG A 24 29.693 40.372 19.866 1.00 0.00 C ATOM 427 CD ARG A 24 30.980 39.926 19.146 1.00 0.00 C ATOM 428 NE ARG A 24 32.136 40.824 19.350 1.00 0.00 N ATOM 429 CZ ARG A 24 32.631 41.742 18.537 1.00 0.00 C ATOM 430 NH1 ARG A 24 32.045 42.148 17.446 1.00 0.00 N ATOM 431 NH2 ARG A 24 33.775 42.281 18.834 1.00 0.00 N1+ ATOM 0 H ARG A 24 27.871 42.189 21.105 1.00 0.00 H new ATOM 0 HA ARG A 24 28.286 39.590 22.256 1.00 0.00 H new ATOM 0 HB2 ARG A 24 30.346 41.690 21.432 1.00 0.00 H new ATOM 0 HB3 ARG A 24 30.675 39.996 21.739 1.00 0.00 H new ATOM 0 HG2 ARG A 24 28.941 39.587 19.778 1.00 0.00 H new ATOM 0 HG3 ARG A 24 29.291 41.255 19.370 1.00 0.00 H new ATOM 0 HD2 ARG A 24 31.247 38.927 19.490 1.00 0.00 H new ATOM 0 HD3 ARG A 24 30.777 39.852 18.078 1.00 0.00 H new ATOM 0 HE ARG A 24 32.619 40.721 20.242 1.00 0.00 H new ATOM 0 HH11 ARG A 24 31.145 41.752 17.173 1.00 0.00 H new ATOM 0 HH12 ARG A 24 32.486 42.861 16.865 1.00 0.00 H new ATOM 0 HH21 ARG A 24 34.270 41.994 19.678 1.00 0.00 H new ATOM 0 HH22 ARG A 24 34.178 42.991 18.223 1.00 0.00 H new ATOM 445 N TYR A 25 28.541 42.032 24.269 1.00 0.00 N ATOM 446 CA TYR A 25 29.032 42.669 25.498 1.00 0.00 C ATOM 447 C TYR A 25 27.909 43.042 26.494 1.00 0.00 C ATOM 448 O TYR A 25 27.834 44.201 26.916 1.00 0.00 O ATOM 449 CB TYR A 25 29.885 43.889 25.094 1.00 0.00 C ATOM 450 CG TYR A 25 31.053 43.571 24.178 1.00 0.00 C ATOM 451 CD1 TYR A 25 32.138 42.830 24.678 1.00 0.00 C ATOM 452 CD2 TYR A 25 31.057 43.998 22.833 1.00 0.00 C ATOM 453 CE1 TYR A 25 33.230 42.534 23.847 1.00 0.00 C ATOM 454 CE2 TYR A 25 32.150 43.689 21.996 1.00 0.00 C ATOM 455 CZ TYR A 25 33.251 42.970 22.508 1.00 0.00 C ATOM 456 OH TYR A 25 34.343 42.735 21.733 1.00 0.00 O ATOM 0 H TYR A 25 27.734 42.512 23.871 1.00 0.00 H new ATOM 0 HA TYR A 25 29.642 41.950 26.045 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.242 44.618 24.601 1.00 0.00 H new ATOM 0 HB3 TYR A 25 30.268 44.363 25.998 1.00 0.00 H new ATOM 0 HD1 TYR A 25 32.131 42.488 25.702 1.00 0.00 H new ATOM 0 HD2 TYR A 25 30.222 44.562 22.444 1.00 0.00 H new ATOM 0 HE1 TYR A 25 34.062 41.967 24.238 1.00 0.00 H new ATOM 0 HE2 TYR A 25 32.144 44.003 20.963 1.00 0.00 H new ATOM 0 HH TYR A 25 34.782 41.910 22.028 1.00 0.00 H new ATOM 466 N PRO A 26 27.028 42.107 26.907 1.00 0.00 N ATOM 467 CA PRO A 26 25.912 42.406 27.809 1.00 0.00 C ATOM 468 C PRO A 26 26.370 42.913 29.189 1.00 0.00 C ATOM 469 O PRO A 26 27.264 42.338 29.821 1.00 0.00 O ATOM 470 CB PRO A 26 25.102 41.110 27.907 1.00 0.00 C ATOM 471 CG PRO A 26 26.145 40.027 27.641 1.00 0.00 C ATOM 472 CD PRO A 26 27.043 40.684 26.595 1.00 0.00 C ATOM 0 HA PRO A 26 25.310 43.226 27.417 1.00 0.00 H new ATOM 0 HB2 PRO A 26 24.643 40.995 28.889 1.00 0.00 H new ATOM 0 HB3 PRO A 26 24.296 41.082 27.174 1.00 0.00 H new ATOM 0 HG2 PRO A 26 26.697 39.765 28.543 1.00 0.00 H new ATOM 0 HG3 PRO A 26 25.691 39.109 27.267 1.00 0.00 H new ATOM 0 HD2 PRO A 26 28.056 40.283 26.640 1.00 0.00 H new ATOM 0 HD3 PRO A 26 26.671 40.499 25.587 1.00 0.00 H new ATOM 480 N ASP A 27 25.719 43.974 29.669 1.00 0.00 N ATOM 481 CA ASP A 27 25.931 44.585 30.993 1.00 0.00 C ATOM 482 C ASP A 27 25.306 43.763 32.140 1.00 0.00 C ATOM 483 O ASP A 27 24.437 42.930 31.888 1.00 0.00 O ATOM 484 CB ASP A 27 25.365 46.015 30.979 1.00 0.00 C ATOM 485 CG ASP A 27 23.896 46.087 31.405 1.00 0.00 C ATOM 486 OD1 ASP A 27 23.010 45.678 30.619 1.00 0.00 O ATOM 487 OD2 ASP A 27 23.625 46.537 32.539 1.00 0.00 O ATOM 0 H ASP A 27 25.000 44.454 29.128 1.00 0.00 H new ATOM 0 HA ASP A 27 27.004 44.605 31.185 1.00 0.00 H new ATOM 0 HB2 ASP A 27 25.960 46.641 31.644 1.00 0.00 H new ATOM 0 HB3 ASP A 27 25.466 46.429 29.976 1.00 0.00 H new ATOM 492 N MET A 28 25.661 44.027 33.404 1.00 0.00 N ATOM 493 CA MET A 28 25.094 43.309 34.568 1.00 0.00 C ATOM 494 C MET A 28 23.557 43.244 34.620 1.00 0.00 C ATOM 495 O MET A 28 23.010 42.242 35.090 1.00 0.00 O ATOM 496 CB MET A 28 25.597 43.899 35.895 1.00 0.00 C ATOM 497 CG MET A 28 25.538 45.426 36.006 1.00 0.00 C ATOM 498 SD MET A 28 25.856 46.021 37.687 1.00 0.00 S ATOM 499 CE MET A 28 26.121 47.775 37.333 1.00 0.00 C ATOM 0 H MET A 28 26.346 44.740 33.655 1.00 0.00 H new ATOM 0 HA MET A 28 25.450 42.288 34.431 1.00 0.00 H new ATOM 0 HB2 MET A 28 25.010 43.471 36.708 1.00 0.00 H new ATOM 0 HB3 MET A 28 26.629 43.581 36.045 1.00 0.00 H new ATOM 0 HG2 MET A 28 26.269 45.864 35.326 1.00 0.00 H new ATOM 0 HG3 MET A 28 24.556 45.771 35.683 1.00 0.00 H new ATOM 0 HE1 MET A 28 26.332 48.306 38.261 1.00 0.00 H new ATOM 0 HE2 MET A 28 26.965 47.885 36.652 1.00 0.00 H new ATOM 0 HE3 MET A 28 25.226 48.192 36.872 1.00 0.00 H new ATOM 509 N SER A 29 22.853 44.270 34.136 1.00 0.00 N ATOM 510 CA SER A 29 21.387 44.307 34.109 1.00 0.00 C ATOM 511 C SER A 29 20.802 43.453 32.976 1.00 0.00 C ATOM 512 O SER A 29 19.747 42.846 33.137 1.00 0.00 O ATOM 513 CB SER A 29 20.936 45.759 33.983 1.00 0.00 C ATOM 514 OG SER A 29 19.584 45.894 34.361 1.00 0.00 O ATOM 0 H SER A 29 23.288 45.107 33.748 1.00 0.00 H new ATOM 0 HA SER A 29 21.013 43.878 35.039 1.00 0.00 H new ATOM 0 HB2 SER A 29 21.560 46.395 34.611 1.00 0.00 H new ATOM 0 HB3 SER A 29 21.067 46.098 32.956 1.00 0.00 H new ATOM 0 HG SER A 29 19.312 46.832 34.275 1.00 0.00 H new ATOM 520 N THR A 30 21.503 43.338 31.846 1.00 0.00 N ATOM 521 CA THR A 30 21.148 42.418 30.750 1.00 0.00 C ATOM 522 C THR A 30 21.526 40.972 31.090 1.00 0.00 C ATOM 523 O THR A 30 20.744 40.053 30.854 1.00 0.00 O ATOM 524 CB THR A 30 21.821 42.873 29.446 1.00 0.00 C ATOM 525 OG1 THR A 30 21.439 44.205 29.167 1.00 0.00 O ATOM 526 CG2 THR A 30 21.427 42.042 28.228 1.00 0.00 C ATOM 0 H THR A 30 22.343 43.885 31.659 1.00 0.00 H new ATOM 0 HA THR A 30 20.067 42.445 30.614 1.00 0.00 H new ATOM 0 HB THR A 30 22.893 42.760 29.609 1.00 0.00 H new ATOM 0 HG1 THR A 30 22.075 44.822 29.586 1.00 0.00 H new ATOM 0 HG21 THR A 30 21.942 42.423 27.346 1.00 0.00 H new ATOM 0 HG22 THR A 30 21.708 41.002 28.391 1.00 0.00 H new ATOM 0 HG23 THR A 30 20.350 42.107 28.076 1.00 0.00 H new ATOM 534 N ARG A 31 22.691 40.746 31.715 1.00 0.00 N ATOM 535 CA ARG A 31 23.145 39.414 32.151 1.00 0.00 C ATOM 536 C ARG A 31 22.224 38.805 33.215 1.00 0.00 C ATOM 537 O ARG A 31 22.013 37.594 33.192 1.00 0.00 O ATOM 538 CB ARG A 31 24.612 39.467 32.619 1.00 0.00 C ATOM 539 CG ARG A 31 25.614 39.799 31.496 1.00 0.00 C ATOM 540 CD ARG A 31 27.091 39.643 31.899 1.00 0.00 C ATOM 541 NE ARG A 31 27.433 40.310 33.172 1.00 0.00 N ATOM 542 CZ ARG A 31 28.007 41.480 33.387 1.00 0.00 C ATOM 543 NH1 ARG A 31 28.331 42.330 32.454 1.00 0.00 N ATOM 544 NH2 ARG A 31 28.262 41.815 34.613 1.00 0.00 N1+ ATOM 0 H ARG A 31 23.353 41.490 31.935 1.00 0.00 H new ATOM 0 HA ARG A 31 23.092 38.749 31.289 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.705 40.214 33.408 1.00 0.00 H new ATOM 0 HB3 ARG A 31 24.878 38.505 33.058 1.00 0.00 H new ATOM 0 HG2 ARG A 31 25.412 39.152 30.642 1.00 0.00 H new ATOM 0 HG3 ARG A 31 25.446 40.824 31.166 1.00 0.00 H new ATOM 0 HD2 ARG A 31 27.326 38.582 31.981 1.00 0.00 H new ATOM 0 HD3 ARG A 31 27.720 40.049 31.106 1.00 0.00 H new ATOM 0 HE ARG A 31 27.189 39.787 34.013 1.00 0.00 H new ATOM 0 HH11 ARG A 31 28.143 42.110 31.476 1.00 0.00 H new ATOM 0 HH12 ARG A 31 28.773 43.215 32.702 1.00 0.00 H new ATOM 0 HH21 ARG A 31 28.020 41.182 35.375 1.00 0.00 H new ATOM 0 HH22 ARG A 31 28.705 42.711 34.815 1.00 0.00 H new ATOM 558 N GLU A 32 21.612 39.611 34.089 1.00 0.00 N ATOM 559 CA GLU A 32 20.608 39.104 35.038 1.00 0.00 C ATOM 560 C GLU A 32 19.220 38.861 34.406 1.00 0.00 C ATOM 561 O GLU A 32 18.534 37.938 34.834 1.00 0.00 O ATOM 562 CB GLU A 32 20.557 39.946 36.325 1.00 0.00 C ATOM 563 CG GLU A 32 19.747 41.240 36.217 1.00 0.00 C ATOM 564 CD GLU A 32 19.781 42.047 37.519 1.00 0.00 C ATOM 565 OE1 GLU A 32 19.194 41.613 38.539 1.00 0.00 O ATOM 566 OE2 GLU A 32 20.365 43.158 37.520 1.00 0.00 O ATOM 0 H GLU A 32 21.791 40.613 34.161 1.00 0.00 H new ATOM 0 HA GLU A 32 20.946 38.110 35.333 1.00 0.00 H new ATOM 0 HB2 GLU A 32 20.135 39.336 37.124 1.00 0.00 H new ATOM 0 HB3 GLU A 32 21.576 40.196 36.619 1.00 0.00 H new ATOM 0 HG2 GLU A 32 20.141 41.848 35.403 1.00 0.00 H new ATOM 0 HG3 GLU A 32 18.714 41.001 35.965 1.00 0.00 H new ATOM 573 N GLU A 33 18.812 39.591 33.356 1.00 0.00 N ATOM 574 CA GLU A 33 17.588 39.259 32.591 1.00 0.00 C ATOM 575 C GLU A 33 17.722 37.911 31.873 1.00 0.00 C ATOM 576 O GLU A 33 16.838 37.060 31.972 1.00 0.00 O ATOM 577 CB GLU A 33 17.270 40.336 31.545 1.00 0.00 C ATOM 578 CG GLU A 33 16.662 41.602 32.147 1.00 0.00 C ATOM 579 CD GLU A 33 16.337 42.601 31.035 1.00 0.00 C ATOM 580 OE1 GLU A 33 17.286 43.179 30.441 1.00 0.00 O ATOM 581 OE2 GLU A 33 15.135 42.810 30.748 1.00 0.00 O ATOM 0 H GLU A 33 19.307 40.414 33.014 1.00 0.00 H new ATOM 0 HA GLU A 33 16.777 39.205 33.318 1.00 0.00 H new ATOM 0 HB2 GLU A 33 18.185 40.598 31.014 1.00 0.00 H new ATOM 0 HB3 GLU A 33 16.580 39.925 30.808 1.00 0.00 H new ATOM 0 HG2 GLU A 33 15.757 41.354 32.701 1.00 0.00 H new ATOM 0 HG3 GLU A 33 17.358 42.048 32.857 1.00 0.00 H new ATOM 588 N ILE A 34 18.869 37.668 31.227 1.00 0.00 N ATOM 589 CA ILE A 34 19.202 36.365 30.629 1.00 0.00 C ATOM 590 C ILE A 34 19.114 35.256 31.688 1.00 0.00 C ATOM 591 O ILE A 34 18.592 34.174 31.410 1.00 0.00 O ATOM 592 CB ILE A 34 20.606 36.433 29.984 1.00 0.00 C ATOM 593 CG1 ILE A 34 20.628 37.421 28.794 1.00 0.00 C ATOM 594 CG2 ILE A 34 21.081 35.049 29.506 1.00 0.00 C ATOM 595 CD1 ILE A 34 22.047 37.811 28.360 1.00 0.00 C ATOM 0 H ILE A 34 19.597 38.372 31.103 1.00 0.00 H new ATOM 0 HA ILE A 34 18.482 36.126 29.846 1.00 0.00 H new ATOM 0 HB ILE A 34 21.288 36.788 30.757 1.00 0.00 H new ATOM 0 HG12 ILE A 34 20.106 36.973 27.948 1.00 0.00 H new ATOM 0 HG13 ILE A 34 20.078 38.321 29.067 1.00 0.00 H new ATOM 0 HG21 ILE A 34 22.071 35.139 29.059 1.00 0.00 H new ATOM 0 HG22 ILE A 34 21.127 34.367 30.355 1.00 0.00 H new ATOM 0 HG23 ILE A 34 20.382 34.660 28.765 1.00 0.00 H new ATOM 0 HD11 ILE A 34 21.993 38.506 27.522 1.00 0.00 H new ATOM 0 HD12 ILE A 34 22.564 38.287 29.193 1.00 0.00 H new ATOM 0 HD13 ILE A 34 22.593 36.918 28.057 1.00 0.00 H new ATOM 607 N ALA A 35 19.560 35.525 32.919 1.00 0.00 N ATOM 608 CA ALA A 35 19.445 34.604 34.047 1.00 0.00 C ATOM 609 C ALA A 35 18.000 34.413 34.568 1.00 0.00 C ATOM 610 O ALA A 35 17.717 33.363 35.146 1.00 0.00 O ATOM 611 CB ALA A 35 20.411 35.070 35.140 1.00 0.00 C ATOM 0 H ALA A 35 20.018 36.404 33.160 1.00 0.00 H new ATOM 0 HA ALA A 35 19.720 33.606 33.705 1.00 0.00 H new ATOM 0 HB1 ALA A 35 20.344 34.398 35.995 1.00 0.00 H new ATOM 0 HB2 ALA A 35 21.430 35.064 34.752 1.00 0.00 H new ATOM 0 HB3 ALA A 35 20.148 36.081 35.452 1.00 0.00 H new ATOM 617 N VAL A 36 17.063 35.343 34.331 1.00 0.00 N ATOM 618 CA VAL A 36 15.616 35.143 34.587 1.00 0.00 C ATOM 619 C VAL A 36 14.976 34.276 33.496 1.00 0.00 C ATOM 620 O VAL A 36 14.164 33.404 33.813 1.00 0.00 O ATOM 621 CB VAL A 36 14.862 36.486 34.745 1.00 0.00 C ATOM 622 CG1 VAL A 36 13.343 36.305 34.875 1.00 0.00 C ATOM 623 CG2 VAL A 36 15.314 37.225 36.010 1.00 0.00 C ATOM 0 H VAL A 36 17.283 36.265 33.953 1.00 0.00 H new ATOM 0 HA VAL A 36 15.529 34.613 35.536 1.00 0.00 H new ATOM 0 HB VAL A 36 15.094 37.049 33.841 1.00 0.00 H new ATOM 0 HG11 VAL A 36 12.868 37.280 34.983 1.00 0.00 H new ATOM 0 HG12 VAL A 36 12.958 35.811 33.983 1.00 0.00 H new ATOM 0 HG13 VAL A 36 13.123 35.695 35.751 1.00 0.00 H new ATOM 0 HG21 VAL A 36 14.769 38.165 36.097 1.00 0.00 H new ATOM 0 HG22 VAL A 36 15.112 36.606 36.884 1.00 0.00 H new ATOM 0 HG23 VAL A 36 16.383 37.430 35.949 1.00 0.00 H new ATOM 633 N TRP A 37 15.363 34.438 32.226 1.00 0.00 N ATOM 634 CA TRP A 37 14.857 33.595 31.129 1.00 0.00 C ATOM 635 C TRP A 37 15.377 32.150 31.222 1.00 0.00 C ATOM 636 O TRP A 37 14.611 31.196 31.078 1.00 0.00 O ATOM 637 CB TRP A 37 15.214 34.213 29.767 1.00 0.00 C ATOM 638 CG TRP A 37 14.911 35.672 29.559 1.00 0.00 C ATOM 639 CD1 TRP A 37 15.645 36.492 28.773 1.00 0.00 C ATOM 640 CD2 TRP A 37 13.850 36.515 30.124 1.00 0.00 C ATOM 641 NE1 TRP A 37 15.141 37.773 28.830 1.00 0.00 N ATOM 642 CE2 TRP A 37 14.053 37.855 29.669 1.00 0.00 C ATOM 643 CE3 TRP A 37 12.733 36.299 30.966 1.00 0.00 C ATOM 644 CZ2 TRP A 37 13.229 38.920 30.061 1.00 0.00 C ATOM 645 CZ3 TRP A 37 11.895 37.361 31.358 1.00 0.00 C ATOM 646 CH2 TRP A 37 12.146 38.672 30.918 1.00 0.00 C ATOM 0 H TRP A 37 16.030 35.150 31.928 1.00 0.00 H new ATOM 0 HA TRP A 37 13.772 33.553 31.225 1.00 0.00 H new ATOM 0 HB2 TRP A 37 16.281 34.065 29.601 1.00 0.00 H new ATOM 0 HB3 TRP A 37 14.691 33.649 28.995 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.500 36.188 28.187 1.00 0.00 H new ATOM 0 HE1 TRP A 37 15.527 38.564 28.314 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.519 35.300 31.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 13.426 39.921 29.707 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.051 37.166 32.003 1.00 0.00 H new ATOM 0 HH2 TRP A 37 11.509 39.484 31.238 1.00 0.00 H new ATOM 657 N THR A 38 16.670 31.980 31.509 1.00 0.00 N ATOM 658 CA THR A 38 17.358 30.671 31.583 1.00 0.00 C ATOM 659 C THR A 38 17.305 29.998 32.961 1.00 0.00 C ATOM 660 O THR A 38 17.741 28.856 33.110 1.00 0.00 O ATOM 661 CB THR A 38 18.823 30.789 31.132 1.00 0.00 C ATOM 662 OG1 THR A 38 19.507 31.731 31.925 1.00 0.00 O ATOM 663 CG2 THR A 38 18.961 31.222 29.672 1.00 0.00 C ATOM 0 H THR A 38 17.292 32.765 31.703 1.00 0.00 H new ATOM 0 HA THR A 38 16.800 30.029 30.901 1.00 0.00 H new ATOM 0 HB THR A 38 19.252 29.793 31.244 1.00 0.00 H new ATOM 0 HG1 THR A 38 19.375 32.628 31.554 1.00 0.00 H new ATOM 0 HG21 THR A 38 20.017 31.288 29.410 1.00 0.00 H new ATOM 0 HG22 THR A 38 18.473 30.491 29.028 1.00 0.00 H new ATOM 0 HG23 THR A 38 18.492 32.196 29.536 1.00 0.00 H new ATOM 671 N ASN A 39 16.787 30.686 33.985 1.00 0.00 N ATOM 672 CA ASN A 39 16.837 30.262 35.391 1.00 0.00 C ATOM 673 C ASN A 39 18.268 29.941 35.893 1.00 0.00 C ATOM 674 O ASN A 39 18.487 28.994 36.656 1.00 0.00 O ATOM 675 CB ASN A 39 15.802 29.147 35.631 1.00 0.00 C ATOM 676 CG ASN A 39 15.562 28.899 37.108 1.00 0.00 C ATOM 677 OD1 ASN A 39 15.472 29.823 37.908 1.00 0.00 O ATOM 678 ND2 ASN A 39 15.443 27.661 37.520 1.00 0.00 N ATOM 0 H ASN A 39 16.308 31.577 33.856 1.00 0.00 H new ATOM 0 HA ASN A 39 16.552 31.107 36.018 1.00 0.00 H new ATOM 0 HB2 ASN A 39 14.861 29.417 35.152 1.00 0.00 H new ATOM 0 HB3 ASN A 39 16.146 28.226 35.161 1.00 0.00 H new ATOM 0 HD21 ASN A 39 15.275 27.466 38.507 1.00 0.00 H new ATOM 0 HD22 ASN A 39 15.518 26.892 36.854 1.00 0.00 H new ATOM 685 N LEU A 40 19.250 30.723 35.439 1.00 0.00 N ATOM 686 CA LEU A 40 20.657 30.684 35.862 1.00 0.00 C ATOM 687 C LEU A 40 20.951 31.840 36.843 1.00 0.00 C ATOM 688 O LEU A 40 20.047 32.337 37.513 1.00 0.00 O ATOM 689 CB LEU A 40 21.554 30.693 34.599 1.00 0.00 C ATOM 690 CG LEU A 40 21.379 29.483 33.662 1.00 0.00 C ATOM 691 CD1 LEU A 40 22.299 29.628 32.448 1.00 0.00 C ATOM 692 CD2 LEU A 40 21.727 28.167 34.360 1.00 0.00 C ATOM 0 H LEU A 40 19.080 31.437 34.731 1.00 0.00 H new ATOM 0 HA LEU A 40 20.877 29.768 36.411 1.00 0.00 H new ATOM 0 HB2 LEU A 40 21.349 31.602 34.034 1.00 0.00 H new ATOM 0 HB3 LEU A 40 22.597 30.741 34.914 1.00 0.00 H new ATOM 0 HG LEU A 40 20.332 29.461 33.361 1.00 0.00 H new ATOM 0 HD11 LEU A 40 22.170 28.769 31.789 1.00 0.00 H new ATOM 0 HD12 LEU A 40 22.047 30.541 31.908 1.00 0.00 H new ATOM 0 HD13 LEU A 40 23.336 29.678 32.781 1.00 0.00 H new ATOM 0 HD21 LEU A 40 21.590 27.339 33.664 1.00 0.00 H new ATOM 0 HD22 LEU A 40 22.765 28.195 34.692 1.00 0.00 H new ATOM 0 HD23 LEU A 40 21.074 28.029 35.222 1.00 0.00 H new ATOM 704 N THR A 41 22.205 32.286 36.921 1.00 0.00 N ATOM 705 CA THR A 41 22.655 33.447 37.707 1.00 0.00 C ATOM 706 C THR A 41 23.676 34.283 36.919 1.00 0.00 C ATOM 707 O THR A 41 24.411 33.756 36.082 1.00 0.00 O ATOM 708 CB THR A 41 23.223 33.036 39.082 1.00 0.00 C ATOM 709 OG1 THR A 41 23.606 31.677 39.139 1.00 0.00 O ATOM 710 CG2 THR A 41 22.201 33.255 40.196 1.00 0.00 C ATOM 0 H THR A 41 22.970 31.834 36.420 1.00 0.00 H new ATOM 0 HA THR A 41 21.777 34.064 37.895 1.00 0.00 H new ATOM 0 HB THR A 41 24.100 33.668 39.221 1.00 0.00 H new ATOM 0 HG1 THR A 41 23.959 31.474 40.030 1.00 0.00 H new ATOM 0 HG21 THR A 41 22.634 32.955 41.151 1.00 0.00 H new ATOM 0 HG22 THR A 41 21.927 34.309 40.237 1.00 0.00 H new ATOM 0 HG23 THR A 41 21.312 32.657 39.997 1.00 0.00 H new ATOM 718 N GLU A 42 23.705 35.597 37.160 1.00 0.00 N ATOM 719 CA GLU A 42 24.433 36.600 36.362 1.00 0.00 C ATOM 720 C GLU A 42 25.909 36.262 36.089 1.00 0.00 C ATOM 721 O GLU A 42 26.336 36.338 34.936 1.00 0.00 O ATOM 722 CB GLU A 42 24.294 37.963 37.068 1.00 0.00 C ATOM 723 CG GLU A 42 25.000 39.134 36.364 1.00 0.00 C ATOM 724 CD GLU A 42 26.490 39.267 36.711 1.00 0.00 C ATOM 725 OE1 GLU A 42 26.839 39.301 37.912 1.00 0.00 O ATOM 726 OE2 GLU A 42 27.339 39.414 35.801 1.00 0.00 O ATOM 0 H GLU A 42 23.204 36.012 37.946 1.00 0.00 H new ATOM 0 HA GLU A 42 23.980 36.619 35.371 1.00 0.00 H new ATOM 0 HB2 GLU A 42 23.234 38.200 37.162 1.00 0.00 H new ATOM 0 HB3 GLU A 42 24.691 37.874 38.079 1.00 0.00 H new ATOM 0 HG2 GLU A 42 24.899 39.010 35.286 1.00 0.00 H new ATOM 0 HG3 GLU A 42 24.492 40.062 36.627 1.00 0.00 H new ATOM 733 N ALA A 43 26.690 35.853 37.095 1.00 0.00 N ATOM 734 CA ALA A 43 28.107 35.548 36.883 1.00 0.00 C ATOM 735 C ALA A 43 28.314 34.281 36.023 1.00 0.00 C ATOM 736 O ALA A 43 29.269 34.209 35.251 1.00 0.00 O ATOM 737 CB ALA A 43 28.827 35.484 38.232 1.00 0.00 C ATOM 0 H ALA A 43 26.368 35.727 38.055 1.00 0.00 H new ATOM 0 HA ALA A 43 28.555 36.355 36.303 1.00 0.00 H new ATOM 0 HB1 ALA A 43 29.881 35.257 38.071 1.00 0.00 H new ATOM 0 HB2 ALA A 43 28.736 36.445 38.739 1.00 0.00 H new ATOM 0 HB3 ALA A 43 28.378 34.705 38.848 1.00 0.00 H new ATOM 743 N ARG A 44 27.364 33.331 36.038 1.00 0.00 N ATOM 744 CA ARG A 44 27.366 32.165 35.131 1.00 0.00 C ATOM 745 C ARG A 44 27.185 32.603 33.670 1.00 0.00 C ATOM 746 O ARG A 44 27.860 32.095 32.777 1.00 0.00 O ATOM 747 CB ARG A 44 26.298 31.128 35.537 1.00 0.00 C ATOM 748 CG ARG A 44 26.186 30.829 37.044 1.00 0.00 C ATOM 749 CD ARG A 44 27.496 30.484 37.767 1.00 0.00 C ATOM 750 NE ARG A 44 28.091 29.206 37.335 1.00 0.00 N ATOM 751 CZ ARG A 44 29.030 28.528 37.970 1.00 0.00 C ATOM 752 NH1 ARG A 44 29.603 28.999 39.035 1.00 0.00 N ATOM 753 NH2 ARG A 44 29.421 27.363 37.552 1.00 0.00 N1+ ATOM 0 H ARG A 44 26.571 33.348 36.679 1.00 0.00 H new ATOM 0 HA ARG A 44 28.339 31.682 35.220 1.00 0.00 H new ATOM 0 HB2 ARG A 44 25.328 31.477 35.183 1.00 0.00 H new ATOM 0 HB3 ARG A 44 26.510 30.194 35.016 1.00 0.00 H new ATOM 0 HG2 ARG A 44 25.743 31.697 37.533 1.00 0.00 H new ATOM 0 HG3 ARG A 44 25.492 29.999 37.178 1.00 0.00 H new ATOM 0 HD2 ARG A 44 28.216 31.285 37.599 1.00 0.00 H new ATOM 0 HD3 ARG A 44 27.309 30.444 38.840 1.00 0.00 H new ATOM 0 HE ARG A 44 27.744 28.807 36.462 1.00 0.00 H new ATOM 0 HH11 ARG A 44 29.331 29.912 39.399 1.00 0.00 H new ATOM 0 HH12 ARG A 44 30.326 28.456 39.508 1.00 0.00 H new ATOM 0 HH21 ARG A 44 29.001 26.953 36.717 1.00 0.00 H new ATOM 0 HH22 ARG A 44 30.148 26.857 38.058 1.00 0.00 H new ATOM 767 N VAL A 45 26.339 33.611 33.432 1.00 0.00 N ATOM 768 CA VAL A 45 26.189 34.262 32.114 1.00 0.00 C ATOM 769 C VAL A 45 27.460 35.042 31.743 1.00 0.00 C ATOM 770 O VAL A 45 27.904 34.971 30.596 1.00 0.00 O ATOM 771 CB VAL A 45 24.935 35.166 32.071 1.00 0.00 C ATOM 772 CG1 VAL A 45 24.735 35.808 30.692 1.00 0.00 C ATOM 773 CG2 VAL A 45 23.659 34.375 32.400 1.00 0.00 C ATOM 0 H VAL A 45 25.732 34.005 34.150 1.00 0.00 H new ATOM 0 HA VAL A 45 26.048 33.481 31.367 1.00 0.00 H new ATOM 0 HB VAL A 45 25.105 35.941 32.819 1.00 0.00 H new ATOM 0 HG11 VAL A 45 23.843 36.434 30.708 1.00 0.00 H new ATOM 0 HG12 VAL A 45 25.603 36.419 30.446 1.00 0.00 H new ATOM 0 HG13 VAL A 45 24.617 35.027 29.941 1.00 0.00 H new ATOM 0 HG21 VAL A 45 22.797 35.042 32.361 1.00 0.00 H new ATOM 0 HG22 VAL A 45 23.531 33.573 31.673 1.00 0.00 H new ATOM 0 HG23 VAL A 45 23.743 33.949 33.400 1.00 0.00 H new ATOM 783 N ARG A 46 28.100 35.721 32.707 1.00 0.00 N ATOM 784 CA ARG A 46 29.376 36.442 32.530 1.00 0.00 C ATOM 785 C ARG A 46 30.496 35.510 32.040 1.00 0.00 C ATOM 786 O ARG A 46 31.140 35.811 31.032 1.00 0.00 O ATOM 787 CB ARG A 46 29.737 37.155 33.854 1.00 0.00 C ATOM 788 CG ARG A 46 30.626 38.399 33.679 1.00 0.00 C ATOM 789 CD ARG A 46 31.209 38.917 35.009 1.00 0.00 C ATOM 790 NE ARG A 46 30.208 39.096 36.084 1.00 0.00 N ATOM 791 CZ ARG A 46 30.487 39.210 37.373 1.00 0.00 C ATOM 792 NH1 ARG A 46 31.685 39.447 37.826 1.00 0.00 N1+ ATOM 793 NH2 ARG A 46 29.548 39.091 38.257 1.00 0.00 N ATOM 0 H ARG A 46 27.737 35.787 33.658 1.00 0.00 H new ATOM 0 HA ARG A 46 29.260 37.194 31.750 1.00 0.00 H new ATOM 0 HB2 ARG A 46 28.816 37.448 34.358 1.00 0.00 H new ATOM 0 HB3 ARG A 46 30.247 36.447 34.508 1.00 0.00 H new ATOM 0 HG2 ARG A 46 31.444 38.161 32.999 1.00 0.00 H new ATOM 0 HG3 ARG A 46 30.043 39.192 33.211 1.00 0.00 H new ATOM 0 HD2 ARG A 46 31.974 38.220 35.353 1.00 0.00 H new ATOM 0 HD3 ARG A 46 31.705 39.871 34.828 1.00 0.00 H new ATOM 0 HE ARG A 46 29.226 39.135 35.810 1.00 0.00 H new ATOM 0 HH11 ARG A 46 32.464 39.554 37.176 1.00 0.00 H new ATOM 0 HH12 ARG A 46 31.844 39.525 38.830 1.00 0.00 H new ATOM 0 HH21 ARG A 46 28.589 38.909 37.961 1.00 0.00 H new ATOM 0 HH22 ARG A 46 29.767 39.180 39.249 1.00 0.00 H new ATOM 807 N VAL A 47 30.679 34.341 32.668 1.00 0.00 N ATOM 808 CA VAL A 47 31.702 33.361 32.241 1.00 0.00 C ATOM 809 C VAL A 47 31.331 32.592 30.970 1.00 0.00 C ATOM 810 O VAL A 47 32.236 32.160 30.253 1.00 0.00 O ATOM 811 CB VAL A 47 32.145 32.391 33.354 1.00 0.00 C ATOM 812 CG1 VAL A 47 32.692 33.168 34.552 1.00 0.00 C ATOM 813 CG2 VAL A 47 31.046 31.438 33.827 1.00 0.00 C ATOM 0 H VAL A 47 30.133 34.045 33.477 1.00 0.00 H new ATOM 0 HA VAL A 47 32.562 33.986 32.001 1.00 0.00 H new ATOM 0 HB VAL A 47 32.924 31.773 32.908 1.00 0.00 H new ATOM 0 HG11 VAL A 47 33.000 32.469 35.329 1.00 0.00 H new ATOM 0 HG12 VAL A 47 33.549 33.764 34.239 1.00 0.00 H new ATOM 0 HG13 VAL A 47 31.917 33.826 34.943 1.00 0.00 H new ATOM 0 HG21 VAL A 47 31.439 30.790 34.610 1.00 0.00 H new ATOM 0 HG22 VAL A 47 30.208 32.015 34.220 1.00 0.00 H new ATOM 0 HG23 VAL A 47 30.706 30.830 32.989 1.00 0.00 H new ATOM 823 N TRP A 48 30.040 32.472 30.629 1.00 0.00 N ATOM 824 CA TRP A 48 29.630 31.998 29.302 1.00 0.00 C ATOM 825 C TRP A 48 30.061 32.995 28.220 1.00 0.00 C ATOM 826 O TRP A 48 30.740 32.610 27.271 1.00 0.00 O ATOM 827 CB TRP A 48 28.116 31.730 29.245 1.00 0.00 C ATOM 828 CG TRP A 48 27.655 31.027 27.997 1.00 0.00 C ATOM 829 CD1 TRP A 48 27.471 29.693 27.889 1.00 0.00 C ATOM 830 CD2 TRP A 48 27.330 31.571 26.674 1.00 0.00 C ATOM 831 NE1 TRP A 48 27.111 29.365 26.600 1.00 0.00 N ATOM 832 CE2 TRP A 48 26.969 30.486 25.815 1.00 0.00 C ATOM 833 CE3 TRP A 48 27.315 32.860 26.102 1.00 0.00 C ATOM 834 CZ2 TRP A 48 26.623 30.669 24.469 1.00 0.00 C ATOM 835 CZ3 TRP A 48 26.967 33.059 24.751 1.00 0.00 C ATOM 836 CH2 TRP A 48 26.622 31.967 23.934 1.00 0.00 C ATOM 0 H TRP A 48 29.265 32.696 31.253 1.00 0.00 H new ATOM 0 HA TRP A 48 30.132 31.050 29.110 1.00 0.00 H new ATOM 0 HB2 TRP A 48 27.833 31.131 30.110 1.00 0.00 H new ATOM 0 HB3 TRP A 48 27.588 32.680 29.328 1.00 0.00 H new ATOM 0 HD1 TRP A 48 27.589 28.986 28.697 1.00 0.00 H new ATOM 0 HE1 TRP A 48 26.968 28.411 26.269 1.00 0.00 H new ATOM 0 HE3 TRP A 48 27.576 33.712 26.712 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 26.361 29.823 23.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 26.965 34.058 24.340 1.00 0.00 H new ATOM 0 HH2 TRP A 48 26.357 32.127 22.899 1.00 0.00 H new ATOM 847 N PHE A 49 29.739 34.284 28.378 1.00 0.00 N ATOM 848 CA PHE A 49 30.083 35.311 27.389 1.00 0.00 C ATOM 849 C PHE A 49 31.598 35.493 27.225 1.00 0.00 C ATOM 850 O PHE A 49 32.064 35.560 26.083 1.00 0.00 O ATOM 851 CB PHE A 49 29.361 36.632 27.706 1.00 0.00 C ATOM 852 CG PHE A 49 28.056 36.784 26.944 1.00 0.00 C ATOM 853 CD1 PHE A 49 26.870 36.204 27.433 1.00 0.00 C ATOM 854 CD2 PHE A 49 28.039 37.461 25.708 1.00 0.00 C ATOM 855 CE1 PHE A 49 25.682 36.281 26.682 1.00 0.00 C ATOM 856 CE2 PHE A 49 26.847 37.553 24.966 1.00 0.00 C ATOM 857 CZ PHE A 49 25.672 36.950 25.445 1.00 0.00 C ATOM 0 H PHE A 49 29.236 34.643 29.190 1.00 0.00 H new ATOM 0 HA PHE A 49 29.728 34.964 26.419 1.00 0.00 H new ATOM 0 HB2 PHE A 49 29.160 36.684 28.776 1.00 0.00 H new ATOM 0 HB3 PHE A 49 30.018 37.468 27.464 1.00 0.00 H new ATOM 0 HD1 PHE A 49 26.872 35.698 28.387 1.00 0.00 H new ATOM 0 HD2 PHE A 49 28.945 37.911 25.329 1.00 0.00 H new ATOM 0 HE1 PHE A 49 24.777 35.826 27.056 1.00 0.00 H new ATOM 0 HE2 PHE A 49 26.835 38.088 24.028 1.00 0.00 H new ATOM 0 HZ PHE A 49 24.763 37.000 24.864 1.00 0.00 H new ATOM 867 N LYS A 50 32.389 35.480 28.312 1.00 0.00 N ATOM 868 CA LYS A 50 33.856 35.568 28.187 1.00 0.00 C ATOM 869 C LYS A 50 34.451 34.394 27.413 1.00 0.00 C ATOM 870 O LYS A 50 35.307 34.605 26.560 1.00 0.00 O ATOM 871 CB LYS A 50 34.557 35.791 29.541 1.00 0.00 C ATOM 872 CG LYS A 50 35.000 34.516 30.285 1.00 0.00 C ATOM 873 CD LYS A 50 35.672 34.789 31.633 1.00 0.00 C ATOM 874 CE LYS A 50 36.902 35.693 31.469 1.00 0.00 C ATOM 875 NZ LYS A 50 37.635 35.851 32.738 1.00 0.00 N1+ ATOM 0 H LYS A 50 32.047 35.411 29.270 1.00 0.00 H new ATOM 0 HA LYS A 50 34.052 36.460 27.592 1.00 0.00 H new ATOM 0 HB2 LYS A 50 35.435 36.416 29.376 1.00 0.00 H new ATOM 0 HB3 LYS A 50 33.884 36.352 30.189 1.00 0.00 H new ATOM 0 HG2 LYS A 50 34.130 33.880 30.446 1.00 0.00 H new ATOM 0 HG3 LYS A 50 35.690 33.958 29.652 1.00 0.00 H new ATOM 0 HD2 LYS A 50 34.959 35.261 32.309 1.00 0.00 H new ATOM 0 HD3 LYS A 50 35.969 33.846 32.091 1.00 0.00 H new ATOM 0 HE2 LYS A 50 37.566 35.271 30.715 1.00 0.00 H new ATOM 0 HE3 LYS A 50 36.589 36.672 31.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 38.459 36.468 32.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 37.008 36.277 33.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 37.956 34.920 33.072 1.00 0.00 H new ATOM 889 N ASN A 51 33.986 33.166 27.662 1.00 0.00 N ATOM 890 CA ASN A 51 34.512 31.990 26.970 1.00 0.00 C ATOM 891 C ASN A 51 33.999 31.882 25.529 1.00 0.00 C ATOM 892 O ASN A 51 34.735 31.402 24.668 1.00 0.00 O ATOM 893 CB ASN A 51 34.280 30.733 27.816 1.00 0.00 C ATOM 894 CG ASN A 51 35.268 30.678 28.967 1.00 0.00 C ATOM 895 OD1 ASN A 51 36.478 30.686 28.771 1.00 0.00 O ATOM 896 ND2 ASN A 51 34.808 30.697 30.192 1.00 0.00 N ATOM 0 H ASN A 51 33.248 32.963 28.336 1.00 0.00 H new ATOM 0 HA ASN A 51 35.591 32.100 26.861 1.00 0.00 H new ATOM 0 HB2 ASN A 51 33.261 30.731 28.203 1.00 0.00 H new ATOM 0 HB3 ASN A 51 34.387 29.844 27.194 1.00 0.00 H new ATOM 0 HD21 ASN A 51 35.456 30.718 30.980 1.00 0.00 H new ATOM 0 HD22 ASN A 51 33.802 30.690 30.359 1.00 0.00 H new ATOM 903 N ARG A 52 32.818 32.438 25.224 1.00 0.00 N ATOM 904 CA ARG A 52 32.350 32.594 23.840 1.00 0.00 C ATOM 905 C ARG A 52 33.246 33.529 23.033 1.00 0.00 C ATOM 906 O ARG A 52 33.650 33.166 21.932 1.00 0.00 O ATOM 907 CB ARG A 52 30.876 33.046 23.813 1.00 0.00 C ATOM 908 CG ARG A 52 30.056 32.305 22.747 1.00 0.00 C ATOM 909 CD ARG A 52 30.012 30.777 22.934 1.00 0.00 C ATOM 910 NE ARG A 52 29.750 30.395 24.335 1.00 0.00 N ATOM 911 CZ ARG A 52 30.546 29.736 25.162 1.00 0.00 C ATOM 912 NH1 ARG A 52 31.647 29.142 24.815 1.00 0.00 N ATOM 913 NH2 ARG A 52 30.257 29.649 26.421 1.00 0.00 N1+ ATOM 0 H ARG A 52 32.165 32.790 25.924 1.00 0.00 H new ATOM 0 HA ARG A 52 32.411 31.619 23.358 1.00 0.00 H new ATOM 0 HB2 ARG A 52 30.429 32.878 24.793 1.00 0.00 H new ATOM 0 HB3 ARG A 52 30.831 34.118 23.622 1.00 0.00 H new ATOM 0 HG2 ARG A 52 29.036 32.690 22.756 1.00 0.00 H new ATOM 0 HG3 ARG A 52 30.472 32.528 21.765 1.00 0.00 H new ATOM 0 HD2 ARG A 52 29.237 30.356 22.293 1.00 0.00 H new ATOM 0 HD3 ARG A 52 30.960 30.346 22.613 1.00 0.00 H new ATOM 0 HE ARG A 52 28.844 30.673 24.713 1.00 0.00 H new ATOM 0 HH11 ARG A 52 31.953 29.163 23.842 1.00 0.00 H new ATOM 0 HH12 ARG A 52 32.206 28.654 25.515 1.00 0.00 H new ATOM 0 HH21 ARG A 52 29.411 30.090 26.782 1.00 0.00 H new ATOM 0 HH22 ARG A 52 30.875 29.139 27.052 1.00 0.00 H new