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= -0.0588 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.735 K(o=0.74,f=0) USER MOD Single : A 12 GLN : amide:sc= 0.00608 K(o=0.0061,f=-3!) USER MOD Single : A 14 GLN : amide:sc= 0.83 K(o=0.83,f=0) USER MOD Single : A 19 THR OG1 : rot 89:sc= 1.24 USER MOD Single : A 21 GLN : amide:sc= -0.0201 X(o=-0.02,f=-0.45) USER MOD Single : A 23 ASN : amide:sc= 0.0288 K(o=0.029,f=-2.8) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot -90:sc= 1.22 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -82:sc= 1.15 USER MOD Single : A 39 ASN : amide:sc= -0.0181 X(o=-0.018,f=-0.25) 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= 0.919 K(o=0.92,f=0) USER MOD ----------------------------------------------------------------- ATOM 178 N THR A 9 22.497 23.119 29.233 1.00 0.00 N ATOM 179 CA THR A 9 21.442 22.545 28.381 1.00 0.00 C ATOM 180 C THR A 9 21.293 23.352 27.087 1.00 0.00 C ATOM 181 O THR A 9 21.564 24.558 27.045 1.00 0.00 O ATOM 182 CB THR A 9 20.095 22.368 29.114 1.00 0.00 C ATOM 183 OG1 THR A 9 19.363 23.569 29.187 1.00 0.00 O ATOM 184 CG2 THR A 9 20.251 21.842 30.542 1.00 0.00 C ATOM 0 HA THR A 9 21.761 21.536 28.118 1.00 0.00 H new ATOM 0 HB THR A 9 19.559 21.633 28.513 1.00 0.00 H new ATOM 0 HG1 THR A 9 18.518 23.409 29.657 1.00 0.00 H new ATOM 0 HG21 THR A 9 19.268 21.740 31.002 1.00 0.00 H new ATOM 0 HG22 THR A 9 20.744 20.870 30.520 1.00 0.00 H new ATOM 0 HG23 THR A 9 20.853 22.541 31.123 1.00 0.00 H new ATOM 192 N SER A 10 20.855 22.704 26.007 1.00 0.00 N ATOM 193 CA SER A 10 20.665 23.339 24.695 1.00 0.00 C ATOM 194 C SER A 10 19.685 24.517 24.723 1.00 0.00 C ATOM 195 O SER A 10 19.862 25.474 23.969 1.00 0.00 O ATOM 196 CB SER A 10 20.172 22.299 23.692 1.00 0.00 C ATOM 197 OG SER A 10 21.113 21.251 23.596 1.00 0.00 O ATOM 0 H SER A 10 20.618 21.712 26.015 1.00 0.00 H new ATOM 0 HA SER A 10 21.635 23.740 24.400 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.205 21.906 24.006 1.00 0.00 H new ATOM 0 HB3 SER A 10 20.026 22.761 22.716 1.00 0.00 H new ATOM 0 HG SER A 10 20.795 20.583 22.953 1.00 0.00 H new ATOM 203 N GLN A 11 18.700 24.508 25.629 1.00 0.00 N ATOM 204 CA GLN A 11 17.808 25.653 25.834 1.00 0.00 C ATOM 205 C GLN A 11 18.574 26.907 26.292 1.00 0.00 C ATOM 206 O GLN A 11 18.252 28.000 25.822 1.00 0.00 O ATOM 207 CB GLN A 11 16.685 25.284 26.822 1.00 0.00 C ATOM 208 CG GLN A 11 15.760 26.459 27.206 1.00 0.00 C ATOM 209 CD GLN A 11 14.931 27.034 26.059 1.00 0.00 C ATOM 210 OE1 GLN A 11 13.715 26.909 26.027 1.00 0.00 O ATOM 211 NE2 GLN A 11 15.510 27.738 25.115 1.00 0.00 N ATOM 0 H GLN A 11 18.501 23.713 26.236 1.00 0.00 H new ATOM 0 HA GLN A 11 17.355 25.900 24.874 1.00 0.00 H new ATOM 0 HB2 GLN A 11 16.080 24.490 26.385 1.00 0.00 H new ATOM 0 HB3 GLN A 11 17.134 24.880 27.729 1.00 0.00 H new ATOM 0 HG2 GLN A 11 15.082 26.125 27.992 1.00 0.00 H new ATOM 0 HG3 GLN A 11 16.370 27.258 27.629 1.00 0.00 H new ATOM 0 HE21 GLN A 11 16.523 27.859 25.117 1.00 0.00 H new ATOM 0 HE22 GLN A 11 14.947 28.165 24.379 1.00 0.00 H new ATOM 220 N GLN A 12 19.598 26.777 27.145 1.00 0.00 N ATOM 221 CA GLN A 12 20.406 27.931 27.562 1.00 0.00 C ATOM 222 C GLN A 12 21.153 28.513 26.356 1.00 0.00 C ATOM 223 O GLN A 12 21.126 29.721 26.119 1.00 0.00 O ATOM 224 CB GLN A 12 21.422 27.572 28.665 1.00 0.00 C ATOM 225 CG GLN A 12 20.985 26.600 29.771 1.00 0.00 C ATOM 226 CD GLN A 12 19.796 27.033 30.626 1.00 0.00 C ATOM 227 OE1 GLN A 12 18.854 27.676 30.185 1.00 0.00 O ATOM 228 NE2 GLN A 12 19.793 26.690 31.892 1.00 0.00 N ATOM 0 H GLN A 12 19.886 25.890 27.558 1.00 0.00 H new ATOM 0 HA GLN A 12 19.717 28.669 27.972 1.00 0.00 H new ATOM 0 HB2 GLN A 12 22.303 27.150 28.181 1.00 0.00 H new ATOM 0 HB3 GLN A 12 21.735 28.500 29.143 1.00 0.00 H new ATOM 0 HG2 GLN A 12 20.743 25.643 29.309 1.00 0.00 H new ATOM 0 HG3 GLN A 12 21.836 26.429 30.431 1.00 0.00 H new ATOM 0 HE21 GLN A 12 20.570 26.154 32.277 1.00 0.00 H new ATOM 0 HE22 GLN A 12 19.013 26.960 32.492 1.00 0.00 H new ATOM 237 N LEU A 13 21.775 27.637 25.557 1.00 0.00 N ATOM 238 CA LEU A 13 22.539 28.016 24.366 1.00 0.00 C ATOM 239 C LEU A 13 21.664 28.751 23.336 1.00 0.00 C ATOM 240 O LEU A 13 22.120 29.728 22.749 1.00 0.00 O ATOM 241 CB LEU A 13 23.203 26.769 23.750 1.00 0.00 C ATOM 242 CG LEU A 13 24.134 25.975 24.688 1.00 0.00 C ATOM 243 CD1 LEU A 13 24.734 24.791 23.931 1.00 0.00 C ATOM 244 CD2 LEU A 13 25.280 26.825 25.242 1.00 0.00 C ATOM 0 H LEU A 13 21.760 26.631 25.724 1.00 0.00 H new ATOM 0 HA LEU A 13 23.319 28.714 24.669 1.00 0.00 H new ATOM 0 HB2 LEU A 13 22.419 26.100 23.395 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.776 27.079 22.877 1.00 0.00 H new ATOM 0 HG LEU A 13 23.525 25.640 25.528 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.392 24.230 24.595 1.00 0.00 H new ATOM 0 HD12 LEU A 13 23.933 24.140 23.579 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.305 25.157 23.078 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.903 26.214 25.896 1.00 0.00 H new ATOM 0 HD22 LEU A 13 25.883 27.205 24.417 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.871 27.662 25.808 1.00 0.00 H new ATOM 256 N GLN A 14 20.398 28.352 23.185 1.00 0.00 N ATOM 257 CA GLN A 14 19.420 28.979 22.285 1.00 0.00 C ATOM 258 C GLN A 14 18.993 30.405 22.688 1.00 0.00 C ATOM 259 O GLN A 14 18.506 31.144 21.834 1.00 0.00 O ATOM 260 CB GLN A 14 18.193 28.059 22.181 1.00 0.00 C ATOM 261 CG GLN A 14 18.459 26.799 21.339 1.00 0.00 C ATOM 262 CD GLN A 14 18.056 26.992 19.882 1.00 0.00 C ATOM 263 OE1 GLN A 14 16.946 26.650 19.482 1.00 0.00 O ATOM 264 NE2 GLN A 14 18.891 27.554 19.038 1.00 0.00 N ATOM 0 H GLN A 14 20.012 27.561 23.700 1.00 0.00 H new ATOM 0 HA GLN A 14 19.911 29.099 21.319 1.00 0.00 H new ATOM 0 HB2 GLN A 14 17.882 27.762 23.183 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.365 28.615 21.742 1.00 0.00 H new ATOM 0 HG2 GLN A 14 19.517 26.544 21.392 1.00 0.00 H new ATOM 0 HG3 GLN A 14 17.907 25.958 21.760 1.00 0.00 H new ATOM 0 HE21 GLN A 14 19.817 27.844 19.353 1.00 0.00 H new ATOM 0 HE22 GLN A 14 18.614 27.700 18.067 1.00 0.00 H new ATOM 273 N GLU A 15 19.183 30.835 23.939 1.00 0.00 N ATOM 274 CA GLU A 15 19.054 32.254 24.326 1.00 0.00 C ATOM 275 C GLU A 15 20.407 32.978 24.337 1.00 0.00 C ATOM 276 O GLU A 15 20.486 34.145 23.945 1.00 0.00 O ATOM 277 CB GLU A 15 18.371 32.388 25.699 1.00 0.00 C ATOM 278 CG GLU A 15 16.854 32.151 25.652 1.00 0.00 C ATOM 279 CD GLU A 15 16.123 33.152 24.745 1.00 0.00 C ATOM 280 OE1 GLU A 15 16.325 34.386 24.889 1.00 0.00 O ATOM 281 OE2 GLU A 15 15.333 32.702 23.879 1.00 0.00 O ATOM 0 H GLU A 15 19.429 30.217 24.713 1.00 0.00 H new ATOM 0 HA GLU A 15 18.431 32.731 23.570 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.821 31.676 26.391 1.00 0.00 H new ATOM 0 HB3 GLU A 15 18.563 33.385 26.096 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.660 31.138 25.298 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.449 32.219 26.662 1.00 0.00 H new ATOM 288 N LEU A 16 21.478 32.297 24.750 1.00 0.00 N ATOM 289 CA LEU A 16 22.821 32.871 24.842 1.00 0.00 C ATOM 290 C LEU A 16 23.392 33.222 23.457 1.00 0.00 C ATOM 291 O LEU A 16 23.851 34.346 23.261 1.00 0.00 O ATOM 292 CB LEU A 16 23.723 31.902 25.632 1.00 0.00 C ATOM 293 CG LEU A 16 23.400 31.824 27.139 1.00 0.00 C ATOM 294 CD1 LEU A 16 24.012 30.576 27.776 1.00 0.00 C ATOM 295 CD2 LEU A 16 23.954 33.039 27.887 1.00 0.00 C ATOM 0 H LEU A 16 21.436 31.318 25.034 1.00 0.00 H new ATOM 0 HA LEU A 16 22.775 33.818 25.380 1.00 0.00 H new ATOM 0 HB2 LEU A 16 23.632 30.905 25.200 1.00 0.00 H new ATOM 0 HB3 LEU A 16 24.762 32.209 25.510 1.00 0.00 H new ATOM 0 HG LEU A 16 22.313 31.793 27.219 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.766 30.551 28.838 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.612 29.686 27.290 1.00 0.00 H new ATOM 0 HD13 LEU A 16 25.095 30.600 27.655 1.00 0.00 H new ATOM 0 HD21 LEU A 16 23.711 32.956 28.946 1.00 0.00 H new ATOM 0 HD22 LEU A 16 25.036 33.079 27.765 1.00 0.00 H new ATOM 0 HD23 LEU A 16 23.510 33.949 27.483 1.00 0.00 H new ATOM 307 N GLU A 17 23.288 32.330 22.466 1.00 0.00 N ATOM 308 CA GLU A 17 23.759 32.586 21.092 1.00 0.00 C ATOM 309 C GLU A 17 22.891 33.627 20.362 1.00 0.00 C ATOM 310 O GLU A 17 23.412 34.538 19.717 1.00 0.00 O ATOM 311 CB GLU A 17 23.877 31.258 20.318 1.00 0.00 C ATOM 312 CG GLU A 17 22.554 30.719 19.742 1.00 0.00 C ATOM 313 CD GLU A 17 22.627 29.246 19.319 1.00 0.00 C ATOM 314 OE1 GLU A 17 23.741 28.712 19.101 1.00 0.00 O ATOM 315 OE2 GLU A 17 21.560 28.588 19.196 1.00 0.00 O ATOM 0 H GLU A 17 22.874 31.406 22.590 1.00 0.00 H new ATOM 0 HA GLU A 17 24.754 33.028 21.147 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.583 31.394 19.499 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.300 30.504 20.982 1.00 0.00 H new ATOM 0 HG2 GLU A 17 21.768 30.836 20.488 1.00 0.00 H new ATOM 0 HG3 GLU A 17 22.269 31.323 18.880 1.00 0.00 H new ATOM 322 N ALA A 18 21.567 33.563 20.557 1.00 0.00 N ATOM 323 CA ALA A 18 20.615 34.531 20.016 1.00 0.00 C ATOM 324 C ALA A 18 20.810 35.938 20.612 1.00 0.00 C ATOM 325 O ALA A 18 20.430 36.930 19.992 1.00 0.00 O ATOM 326 CB ALA A 18 19.199 34.000 20.257 1.00 0.00 C ATOM 0 H ALA A 18 21.125 32.824 21.104 1.00 0.00 H new ATOM 0 HA ALA A 18 20.787 34.643 18.945 1.00 0.00 H new ATOM 0 HB1 ALA A 18 18.472 34.709 19.860 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.080 33.039 19.756 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.035 33.873 21.327 1.00 0.00 H new ATOM 332 N THR A 19 21.450 36.042 21.782 1.00 0.00 N ATOM 333 CA THR A 19 21.890 37.319 22.361 1.00 0.00 C ATOM 334 C THR A 19 23.288 37.713 21.859 1.00 0.00 C ATOM 335 O THR A 19 23.497 38.861 21.473 1.00 0.00 O ATOM 336 CB THR A 19 21.820 37.287 23.895 1.00 0.00 C ATOM 337 OG1 THR A 19 20.571 36.786 24.331 1.00 0.00 O ATOM 338 CG2 THR A 19 21.963 38.690 24.480 1.00 0.00 C ATOM 0 H THR A 19 21.680 35.234 22.361 1.00 0.00 H new ATOM 0 HA THR A 19 21.201 38.092 22.022 1.00 0.00 H new ATOM 0 HB THR A 19 22.635 36.646 24.232 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.621 35.811 24.415 1.00 0.00 H new ATOM 0 HG21 THR A 19 21.910 38.638 25.567 1.00 0.00 H new ATOM 0 HG22 THR A 19 22.923 39.112 24.183 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.158 39.323 24.107 1.00 0.00 H new ATOM 346 N PHE A 20 24.231 36.770 21.763 1.00 0.00 N ATOM 347 CA PHE A 20 25.606 37.002 21.286 1.00 0.00 C ATOM 348 C PHE A 20 25.684 37.491 19.823 1.00 0.00 C ATOM 349 O PHE A 20 26.635 38.181 19.453 1.00 0.00 O ATOM 350 CB PHE A 20 26.405 35.704 21.490 1.00 0.00 C ATOM 351 CG PHE A 20 27.908 35.822 21.299 1.00 0.00 C ATOM 352 CD1 PHE A 20 28.682 36.526 22.241 1.00 0.00 C ATOM 353 CD2 PHE A 20 28.543 35.190 20.212 1.00 0.00 C ATOM 354 CE1 PHE A 20 30.079 36.606 22.099 1.00 0.00 C ATOM 355 CE2 PHE A 20 29.941 35.264 20.072 1.00 0.00 C ATOM 356 CZ PHE A 20 30.710 35.970 21.015 1.00 0.00 C ATOM 0 H PHE A 20 24.059 35.798 22.020 1.00 0.00 H new ATOM 0 HA PHE A 20 26.037 37.816 21.869 1.00 0.00 H new ATOM 0 HB2 PHE A 20 26.213 35.334 22.497 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.026 34.953 20.797 1.00 0.00 H new ATOM 0 HD1 PHE A 20 28.200 37.008 23.079 1.00 0.00 H new ATOM 0 HD2 PHE A 20 27.956 34.648 19.485 1.00 0.00 H new ATOM 0 HE1 PHE A 20 30.666 37.155 22.821 1.00 0.00 H new ATOM 0 HE2 PHE A 20 30.425 34.777 19.238 1.00 0.00 H new ATOM 0 HZ PHE A 20 31.783 36.023 20.907 1.00 0.00 H new ATOM 366 N GLN A 21 24.670 37.205 18.997 1.00 0.00 N ATOM 367 CA GLN A 21 24.544 37.730 17.626 1.00 0.00 C ATOM 368 C GLN A 21 24.024 39.183 17.527 1.00 0.00 C ATOM 369 O GLN A 21 24.094 39.776 16.444 1.00 0.00 O ATOM 370 CB GLN A 21 23.717 36.747 16.780 1.00 0.00 C ATOM 371 CG GLN A 21 22.220 36.685 17.128 1.00 0.00 C ATOM 372 CD GLN A 21 21.361 37.587 16.248 1.00 0.00 C ATOM 373 OE1 GLN A 21 20.819 38.598 16.672 1.00 0.00 O ATOM 374 NE2 GLN A 21 21.220 37.254 14.988 1.00 0.00 N ATOM 0 H GLN A 21 23.900 36.592 19.264 1.00 0.00 H new ATOM 0 HA GLN A 21 25.553 37.801 17.221 1.00 0.00 H new ATOM 0 HB2 GLN A 21 23.819 37.021 15.730 1.00 0.00 H new ATOM 0 HB3 GLN A 21 24.142 35.749 16.892 1.00 0.00 H new ATOM 0 HG2 GLN A 21 21.873 35.656 17.031 1.00 0.00 H new ATOM 0 HG3 GLN A 21 22.084 36.970 18.171 1.00 0.00 H new ATOM 0 HE21 GLN A 21 21.670 36.412 14.630 1.00 0.00 H new ATOM 0 HE22 GLN A 21 20.660 37.837 14.366 1.00 0.00 H new ATOM 383 N ARG A 22 23.543 39.770 18.637 1.00 0.00 N ATOM 384 CA ARG A 22 23.054 41.167 18.733 1.00 0.00 C ATOM 385 C ARG A 22 23.800 42.038 19.755 1.00 0.00 C ATOM 386 O ARG A 22 23.785 43.264 19.621 1.00 0.00 O ATOM 387 CB ARG A 22 21.528 41.189 18.967 1.00 0.00 C ATOM 388 CG ARG A 22 21.046 40.433 20.219 1.00 0.00 C ATOM 389 CD ARG A 22 19.523 40.531 20.367 1.00 0.00 C ATOM 390 NE ARG A 22 19.013 39.846 21.579 1.00 0.00 N ATOM 391 CZ ARG A 22 18.192 38.805 21.612 1.00 0.00 C ATOM 392 NH1 ARG A 22 17.911 38.100 20.555 1.00 0.00 N1+ ATOM 393 NH2 ARG A 22 17.628 38.435 22.725 1.00 0.00 N ATOM 0 H ARG A 22 23.480 39.272 19.525 1.00 0.00 H new ATOM 0 HA ARG A 22 23.275 41.628 17.771 1.00 0.00 H new ATOM 0 HB2 ARG A 22 21.203 42.227 19.041 1.00 0.00 H new ATOM 0 HB3 ARG A 22 21.036 40.762 18.093 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.342 39.386 20.153 1.00 0.00 H new ATOM 0 HG3 ARG A 22 21.528 40.845 21.105 1.00 0.00 H new ATOM 0 HD2 ARG A 22 19.234 41.581 20.401 1.00 0.00 H new ATOM 0 HD3 ARG A 22 19.049 40.099 19.486 1.00 0.00 H new ATOM 0 HE ARG A 22 19.325 40.212 22.478 1.00 0.00 H new ATOM 0 HH11 ARG A 22 18.328 38.341 19.656 1.00 0.00 H new ATOM 0 HH12 ARG A 22 17.274 37.307 20.626 1.00 0.00 H new ATOM 0 HH21 ARG A 22 17.815 38.948 23.587 1.00 0.00 H new ATOM 0 HH22 ARG A 22 16.999 37.632 22.736 1.00 0.00 H new ATOM 407 N ASN A 23 24.462 41.436 20.744 1.00 0.00 N ATOM 408 CA ASN A 23 25.253 42.111 21.776 1.00 0.00 C ATOM 409 C ASN A 23 26.369 41.180 22.295 1.00 0.00 C ATOM 410 O ASN A 23 26.097 40.245 23.047 1.00 0.00 O ATOM 411 CB ASN A 23 24.285 42.536 22.900 1.00 0.00 C ATOM 412 CG ASN A 23 24.922 43.376 23.994 1.00 0.00 C ATOM 413 OD1 ASN A 23 26.112 43.658 24.011 1.00 0.00 O ATOM 414 ND2 ASN A 23 24.125 43.829 24.931 1.00 0.00 N ATOM 0 H ASN A 23 24.462 40.422 20.853 1.00 0.00 H new ATOM 0 HA ASN A 23 25.750 42.993 21.373 1.00 0.00 H new ATOM 0 HB2 ASN A 23 23.462 43.099 22.460 1.00 0.00 H new ATOM 0 HB3 ASN A 23 23.855 41.641 23.350 1.00 0.00 H new ATOM 0 HD21 ASN A 23 24.497 44.418 25.676 1.00 0.00 H new ATOM 0 HD22 ASN A 23 23.133 43.593 24.915 1.00 0.00 H new ATOM 421 N ARG A 24 27.630 41.430 21.912 1.00 0.00 N ATOM 422 CA ARG A 24 28.814 40.665 22.375 1.00 0.00 C ATOM 423 C ARG A 24 29.349 41.107 23.745 1.00 0.00 C ATOM 424 O ARG A 24 30.143 40.380 24.349 1.00 0.00 O ATOM 425 CB ARG A 24 29.934 40.739 21.319 1.00 0.00 C ATOM 426 CG ARG A 24 29.585 39.976 20.032 1.00 0.00 C ATOM 427 CD ARG A 24 30.651 40.172 18.946 1.00 0.00 C ATOM 428 NE ARG A 24 31.920 39.467 19.215 1.00 0.00 N ATOM 429 CZ ARG A 24 32.329 38.321 18.700 1.00 0.00 C ATOM 430 NH1 ARG A 24 31.555 37.506 18.043 1.00 0.00 N ATOM 431 NH2 ARG A 24 33.573 37.976 18.852 1.00 0.00 N1+ ATOM 0 H ARG A 24 27.867 42.179 21.262 1.00 0.00 H new ATOM 0 HA ARG A 24 28.479 39.636 22.502 1.00 0.00 H new ATOM 0 HB2 ARG A 24 30.130 41.783 21.076 1.00 0.00 H new ATOM 0 HB3 ARG A 24 30.853 40.332 21.740 1.00 0.00 H new ATOM 0 HG2 ARG A 24 29.485 38.914 20.255 1.00 0.00 H new ATOM 0 HG3 ARG A 24 28.619 40.316 19.659 1.00 0.00 H new ATOM 0 HD2 ARG A 24 30.251 39.827 17.992 1.00 0.00 H new ATOM 0 HD3 ARG A 24 30.855 41.237 18.840 1.00 0.00 H new ATOM 0 HE ARG A 24 32.555 39.917 19.875 1.00 0.00 H new ATOM 0 HH11 ARG A 24 30.572 37.739 17.902 1.00 0.00 H new ATOM 0 HH12 ARG A 24 31.932 36.635 17.669 1.00 0.00 H new ATOM 0 HH21 ARG A 24 34.213 38.586 19.361 1.00 0.00 H new ATOM 0 HH22 ARG A 24 33.909 37.095 18.462 1.00 0.00 H new ATOM 445 N TYR A 25 28.928 42.275 24.238 1.00 0.00 N ATOM 446 CA TYR A 25 29.438 42.904 25.464 1.00 0.00 C ATOM 447 C TYR A 25 28.308 43.465 26.369 1.00 0.00 C ATOM 448 O TYR A 25 28.254 44.676 26.605 1.00 0.00 O ATOM 449 CB TYR A 25 30.475 43.976 25.072 1.00 0.00 C ATOM 450 CG TYR A 25 31.715 43.463 24.350 1.00 0.00 C ATOM 451 CD1 TYR A 25 32.809 42.987 25.093 1.00 0.00 C ATOM 452 CD2 TYR A 25 31.798 43.491 22.944 1.00 0.00 C ATOM 453 CE1 TYR A 25 33.978 42.554 24.438 1.00 0.00 C ATOM 454 CE2 TYR A 25 32.957 43.033 22.283 1.00 0.00 C ATOM 455 CZ TYR A 25 34.059 42.567 23.031 1.00 0.00 C ATOM 456 OH TYR A 25 35.180 42.126 22.396 1.00 0.00 O ATOM 0 H TYR A 25 28.201 42.827 23.783 1.00 0.00 H new ATOM 0 HA TYR A 25 29.925 42.144 26.076 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.985 44.713 24.436 1.00 0.00 H new ATOM 0 HB3 TYR A 25 30.792 44.496 25.976 1.00 0.00 H new ATOM 0 HD1 TYR A 25 32.753 42.953 26.171 1.00 0.00 H new ATOM 0 HD2 TYR A 25 30.966 43.867 22.367 1.00 0.00 H new ATOM 0 HE1 TYR A 25 34.820 42.209 25.019 1.00 0.00 H new ATOM 0 HE2 TYR A 25 33.001 43.039 21.204 1.00 0.00 H new ATOM 0 HH TYR A 25 35.060 42.206 21.427 1.00 0.00 H new ATOM 466 N PRO A 26 27.378 42.628 26.878 1.00 0.00 N ATOM 467 CA PRO A 26 26.277 43.069 27.742 1.00 0.00 C ATOM 468 C PRO A 26 26.717 43.525 29.147 1.00 0.00 C ATOM 469 O PRO A 26 27.530 42.874 29.812 1.00 0.00 O ATOM 470 CB PRO A 26 25.320 41.873 27.822 1.00 0.00 C ATOM 471 CG PRO A 26 26.240 40.671 27.614 1.00 0.00 C ATOM 472 CD PRO A 26 27.256 41.201 26.607 1.00 0.00 C ATOM 0 HA PRO A 26 25.810 43.958 27.317 1.00 0.00 H new ATOM 0 HB2 PRO A 26 24.812 41.828 28.785 1.00 0.00 H new ATOM 0 HB3 PRO A 26 24.547 41.925 27.056 1.00 0.00 H new ATOM 0 HG2 PRO A 26 26.716 40.359 28.544 1.00 0.00 H new ATOM 0 HG3 PRO A 26 25.698 39.808 27.227 1.00 0.00 H new ATOM 0 HD2 PRO A 26 28.217 40.698 26.720 1.00 0.00 H new ATOM 0 HD3 PRO A 26 26.922 41.024 25.585 1.00 0.00 H new ATOM 480 N ASP A 27 26.101 44.608 29.622 1.00 0.00 N ATOM 481 CA ASP A 27 26.162 45.131 30.996 1.00 0.00 C ATOM 482 C ASP A 27 25.479 44.197 32.018 1.00 0.00 C ATOM 483 O ASP A 27 24.588 43.427 31.652 1.00 0.00 O ATOM 484 CB ASP A 27 25.466 46.501 30.975 1.00 0.00 C ATOM 485 CG ASP A 27 25.519 47.237 32.309 1.00 0.00 C ATOM 486 OD1 ASP A 27 24.639 46.996 33.167 1.00 0.00 O ATOM 487 OD2 ASP A 27 26.425 48.084 32.480 1.00 0.00 O ATOM 0 H ASP A 27 25.508 45.183 29.023 1.00 0.00 H new ATOM 0 HA ASP A 27 27.202 45.208 31.313 1.00 0.00 H new ATOM 0 HB2 ASP A 27 25.930 47.122 30.209 1.00 0.00 H new ATOM 0 HB3 ASP A 27 24.424 46.365 30.687 1.00 0.00 H new ATOM 492 N MET A 28 25.839 44.273 33.309 1.00 0.00 N ATOM 493 CA MET A 28 25.232 43.442 34.366 1.00 0.00 C ATOM 494 C MET A 28 23.698 43.541 34.428 1.00 0.00 C ATOM 495 O MET A 28 23.032 42.529 34.643 1.00 0.00 O ATOM 496 CB MET A 28 25.871 43.757 35.729 1.00 0.00 C ATOM 497 CG MET A 28 25.296 44.982 36.450 1.00 0.00 C ATOM 498 SD MET A 28 26.429 45.725 37.648 1.00 0.00 S ATOM 499 CE MET A 28 27.100 47.010 36.560 1.00 0.00 C ATOM 0 H MET A 28 26.558 44.911 33.651 1.00 0.00 H new ATOM 0 HA MET A 28 25.444 42.405 34.104 1.00 0.00 H new ATOM 0 HB2 MET A 28 25.757 42.887 36.376 1.00 0.00 H new ATOM 0 HB3 MET A 28 26.941 43.909 35.585 1.00 0.00 H new ATOM 0 HG2 MET A 28 25.023 45.733 35.709 1.00 0.00 H new ATOM 0 HG3 MET A 28 24.379 44.692 36.963 1.00 0.00 H new ATOM 0 HE1 MET A 28 27.835 47.601 37.106 1.00 0.00 H new ATOM 0 HE2 MET A 28 27.577 46.544 35.698 1.00 0.00 H new ATOM 0 HE3 MET A 28 26.292 47.659 36.222 1.00 0.00 H new ATOM 509 N SER A 29 23.142 44.723 34.137 1.00 0.00 N ATOM 510 CA SER A 29 21.696 44.972 34.038 1.00 0.00 C ATOM 511 C SER A 29 21.005 44.106 32.978 1.00 0.00 C ATOM 512 O SER A 29 19.835 43.771 33.144 1.00 0.00 O ATOM 513 CB SER A 29 21.431 46.450 33.726 1.00 0.00 C ATOM 514 OG SER A 29 22.115 46.868 32.559 1.00 0.00 O ATOM 0 H SER A 29 23.700 45.558 33.958 1.00 0.00 H new ATOM 0 HA SER A 29 21.275 44.703 35.007 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.360 46.609 33.597 1.00 0.00 H new ATOM 0 HB3 SER A 29 21.745 47.063 34.571 1.00 0.00 H new ATOM 0 HG SER A 29 23.002 47.205 32.803 1.00 0.00 H new ATOM 520 N THR A 30 21.730 43.694 31.933 1.00 0.00 N ATOM 521 CA THR A 30 21.283 42.756 30.892 1.00 0.00 C ATOM 522 C THR A 30 21.699 41.318 31.205 1.00 0.00 C ATOM 523 O THR A 30 20.914 40.396 30.985 1.00 0.00 O ATOM 524 CB THR A 30 21.849 43.181 29.528 1.00 0.00 C ATOM 525 OG1 THR A 30 21.423 44.486 29.224 1.00 0.00 O ATOM 526 CG2 THR A 30 21.411 42.288 28.367 1.00 0.00 C ATOM 0 H THR A 30 22.685 44.017 31.781 1.00 0.00 H new ATOM 0 HA THR A 30 20.194 42.786 30.863 1.00 0.00 H new ATOM 0 HB THR A 30 22.932 43.105 29.628 1.00 0.00 H new ATOM 0 HG1 THR A 30 21.787 44.755 28.355 1.00 0.00 H new ATOM 0 HG21 THR A 30 21.852 42.654 27.440 1.00 0.00 H new ATOM 0 HG22 THR A 30 21.744 41.266 28.548 1.00 0.00 H new ATOM 0 HG23 THR A 30 20.324 42.306 28.284 1.00 0.00 H new ATOM 534 N ARG A 31 22.901 41.092 31.757 1.00 0.00 N ATOM 535 CA ARG A 31 23.367 39.741 32.129 1.00 0.00 C ATOM 536 C ARG A 31 22.490 39.103 33.211 1.00 0.00 C ATOM 537 O ARG A 31 22.278 37.892 33.163 1.00 0.00 O ATOM 538 CB ARG A 31 24.850 39.746 32.541 1.00 0.00 C ATOM 539 CG ARG A 31 25.802 40.180 31.412 1.00 0.00 C ATOM 540 CD ARG A 31 27.290 39.942 31.724 1.00 0.00 C ATOM 541 NE ARG A 31 27.703 40.450 33.046 1.00 0.00 N ATOM 542 CZ ARG A 31 28.205 41.628 33.363 1.00 0.00 C ATOM 543 NH1 ARG A 31 28.380 42.609 32.524 1.00 0.00 N ATOM 544 NH2 ARG A 31 28.525 41.817 34.604 1.00 0.00 N1+ ATOM 0 H ARG A 31 23.574 41.831 31.958 1.00 0.00 H new ATOM 0 HA ARG A 31 23.274 39.121 31.237 1.00 0.00 H new ATOM 0 HB2 ARG A 31 24.980 40.415 33.392 1.00 0.00 H new ATOM 0 HB3 ARG A 31 25.129 38.747 32.876 1.00 0.00 H new ATOM 0 HG2 ARG A 31 25.541 39.639 30.502 1.00 0.00 H new ATOM 0 HG3 ARG A 31 25.649 41.240 31.208 1.00 0.00 H new ATOM 0 HD2 ARG A 31 27.497 38.873 31.674 1.00 0.00 H new ATOM 0 HD3 ARG A 31 27.895 40.421 30.954 1.00 0.00 H new ATOM 0 HE ARG A 31 27.584 39.800 33.823 1.00 0.00 H new ATOM 0 HH11 ARG A 31 28.122 42.494 31.544 1.00 0.00 H new ATOM 0 HH12 ARG A 31 28.775 43.492 32.847 1.00 0.00 H new ATOM 0 HH21 ARG A 31 28.385 41.072 35.286 1.00 0.00 H new ATOM 0 HH22 ARG A 31 28.917 42.711 34.899 1.00 0.00 H new ATOM 558 N GLU A 32 21.907 39.888 34.123 1.00 0.00 N ATOM 559 CA GLU A 32 20.914 39.357 35.064 1.00 0.00 C ATOM 560 C GLU A 32 19.562 39.021 34.405 1.00 0.00 C ATOM 561 O GLU A 32 18.909 38.082 34.854 1.00 0.00 O ATOM 562 CB GLU A 32 20.763 40.228 36.324 1.00 0.00 C ATOM 563 CG GLU A 32 19.867 41.474 36.194 1.00 0.00 C ATOM 564 CD GLU A 32 19.481 42.017 37.577 1.00 0.00 C ATOM 565 OE1 GLU A 32 18.918 41.247 38.397 1.00 0.00 O ATOM 566 OE2 GLU A 32 19.718 43.215 37.868 1.00 0.00 O ATOM 0 H GLU A 32 22.102 40.883 34.230 1.00 0.00 H new ATOM 0 HA GLU A 32 21.316 38.402 35.401 1.00 0.00 H new ATOM 0 HB2 GLU A 32 20.366 39.604 37.125 1.00 0.00 H new ATOM 0 HB3 GLU A 32 21.756 40.553 36.636 1.00 0.00 H new ATOM 0 HG2 GLU A 32 20.390 42.246 35.629 1.00 0.00 H new ATOM 0 HG3 GLU A 32 18.967 41.223 35.633 1.00 0.00 H new ATOM 573 N GLU A 33 19.158 39.703 33.323 1.00 0.00 N ATOM 574 CA GLU A 33 17.941 39.354 32.564 1.00 0.00 C ATOM 575 C GLU A 33 18.118 38.013 31.840 1.00 0.00 C ATOM 576 O GLU A 33 17.283 37.123 31.977 1.00 0.00 O ATOM 577 CB GLU A 33 17.545 40.456 31.558 1.00 0.00 C ATOM 578 CG GLU A 33 17.148 41.771 32.237 1.00 0.00 C ATOM 579 CD GLU A 33 16.455 42.762 31.285 1.00 0.00 C ATOM 580 OE1 GLU A 33 15.343 42.435 30.816 1.00 0.00 O ATOM 581 OE2 GLU A 33 16.942 43.895 31.048 1.00 0.00 O ATOM 0 H GLU A 33 19.660 40.508 32.949 1.00 0.00 H new ATOM 0 HA GLU A 33 17.130 39.264 33.287 1.00 0.00 H new ATOM 0 HB2 GLU A 33 18.380 40.640 30.882 1.00 0.00 H new ATOM 0 HB3 GLU A 33 16.713 40.102 30.949 1.00 0.00 H new ATOM 0 HG2 GLU A 33 16.482 41.554 33.072 1.00 0.00 H new ATOM 0 HG3 GLU A 33 18.039 42.241 32.653 1.00 0.00 H new ATOM 588 N ILE A 34 19.254 37.819 31.159 1.00 0.00 N ATOM 589 CA ILE A 34 19.624 36.541 30.520 1.00 0.00 C ATOM 590 C ILE A 34 19.590 35.389 31.544 1.00 0.00 C ATOM 591 O ILE A 34 19.133 34.284 31.237 1.00 0.00 O ATOM 592 CB ILE A 34 21.016 36.674 29.855 1.00 0.00 C ATOM 593 CG1 ILE A 34 21.029 37.764 28.753 1.00 0.00 C ATOM 594 CG2 ILE A 34 21.477 35.336 29.249 1.00 0.00 C ATOM 595 CD1 ILE A 34 22.442 38.154 28.291 1.00 0.00 C ATOM 0 H ILE A 34 19.953 38.551 31.032 1.00 0.00 H new ATOM 0 HA ILE A 34 18.896 36.303 29.744 1.00 0.00 H new ATOM 0 HB ILE A 34 21.707 36.969 30.645 1.00 0.00 H new ATOM 0 HG12 ILE A 34 20.460 37.408 27.894 1.00 0.00 H new ATOM 0 HG13 ILE A 34 20.520 38.652 29.126 1.00 0.00 H new ATOM 0 HG21 ILE A 34 22.457 35.463 28.790 1.00 0.00 H new ATOM 0 HG22 ILE A 34 21.539 34.583 30.035 1.00 0.00 H new ATOM 0 HG23 ILE A 34 20.761 35.013 28.493 1.00 0.00 H new ATOM 0 HD11 ILE A 34 22.374 38.921 27.519 1.00 0.00 H new ATOM 0 HD12 ILE A 34 23.008 38.541 29.138 1.00 0.00 H new ATOM 0 HD13 ILE A 34 22.948 37.277 27.887 1.00 0.00 H new ATOM 607 N ALA A 35 20.015 35.658 32.782 1.00 0.00 N ATOM 608 CA ALA A 35 19.929 34.722 33.896 1.00 0.00 C ATOM 609 C ALA A 35 18.476 34.438 34.353 1.00 0.00 C ATOM 610 O ALA A 35 18.162 33.285 34.656 1.00 0.00 O ATOM 611 CB ALA A 35 20.824 35.260 35.016 1.00 0.00 C ATOM 0 H ALA A 35 20.436 36.551 33.038 1.00 0.00 H new ATOM 0 HA ALA A 35 20.285 33.742 33.579 1.00 0.00 H new ATOM 0 HB1 ALA A 35 20.785 34.583 35.870 1.00 0.00 H new ATOM 0 HB2 ALA A 35 21.851 35.333 34.658 1.00 0.00 H new ATOM 0 HB3 ALA A 35 20.474 36.247 35.319 1.00 0.00 H new ATOM 617 N VAL A 36 17.558 35.419 34.324 1.00 0.00 N ATOM 618 CA VAL A 36 16.119 35.180 34.582 1.00 0.00 C ATOM 619 C VAL A 36 15.530 34.219 33.545 1.00 0.00 C ATOM 620 O VAL A 36 14.837 33.276 33.935 1.00 0.00 O ATOM 621 CB VAL A 36 15.274 36.479 34.636 1.00 0.00 C ATOM 622 CG1 VAL A 36 13.776 36.191 34.830 1.00 0.00 C ATOM 623 CG2 VAL A 36 15.675 37.380 35.809 1.00 0.00 C ATOM 0 H VAL A 36 17.785 36.393 34.123 1.00 0.00 H new ATOM 0 HA VAL A 36 16.068 34.729 35.573 1.00 0.00 H new ATOM 0 HB VAL A 36 15.461 36.967 33.679 1.00 0.00 H new ATOM 0 HG11 VAL A 36 13.226 37.131 34.862 1.00 0.00 H new ATOM 0 HG12 VAL A 36 13.412 35.585 34.000 1.00 0.00 H new ATOM 0 HG13 VAL A 36 13.627 35.652 35.766 1.00 0.00 H new ATOM 0 HG21 VAL A 36 15.056 38.278 35.806 1.00 0.00 H new ATOM 0 HG22 VAL A 36 15.531 36.843 36.746 1.00 0.00 H new ATOM 0 HG23 VAL A 36 16.723 37.662 35.710 1.00 0.00 H new ATOM 633 N TRP A 37 15.824 34.401 32.251 1.00 0.00 N ATOM 634 CA TRP A 37 15.250 33.593 31.153 1.00 0.00 C ATOM 635 C TRP A 37 15.730 32.131 31.127 1.00 0.00 C ATOM 636 O TRP A 37 15.113 31.295 30.469 1.00 0.00 O ATOM 637 CB TRP A 37 15.541 34.256 29.794 1.00 0.00 C ATOM 638 CG TRP A 37 15.356 35.744 29.713 1.00 0.00 C ATOM 639 CD1 TRP A 37 16.180 36.588 29.051 1.00 0.00 C ATOM 640 CD2 TRP A 37 14.355 36.594 30.360 1.00 0.00 C ATOM 641 NE1 TRP A 37 15.818 37.893 29.314 1.00 0.00 N ATOM 642 CE2 TRP A 37 14.727 37.957 30.157 1.00 0.00 C ATOM 643 CE3 TRP A 37 13.189 36.357 31.122 1.00 0.00 C ATOM 644 CZ2 TRP A 37 14.024 39.018 30.748 1.00 0.00 C ATOM 645 CZ3 TRP A 37 12.465 37.416 31.700 1.00 0.00 C ATOM 646 CH2 TRP A 37 12.892 38.743 31.533 1.00 0.00 C ATOM 0 H TRP A 37 16.473 35.119 31.928 1.00 0.00 H new ATOM 0 HA TRP A 37 14.177 33.561 31.343 1.00 0.00 H new ATOM 0 HB2 TRP A 37 16.570 34.026 29.517 1.00 0.00 H new ATOM 0 HB3 TRP A 37 14.898 33.793 29.045 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.998 36.286 28.413 1.00 0.00 H new ATOM 0 HE1 TRP A 37 16.297 38.709 28.933 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.847 35.343 31.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 14.350 40.037 30.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.575 37.207 32.276 1.00 0.00 H new ATOM 0 HH2 TRP A 37 12.352 39.550 32.006 1.00 0.00 H new ATOM 657 N THR A 38 16.818 31.821 31.836 1.00 0.00 N ATOM 658 CA THR A 38 17.488 30.503 31.856 1.00 0.00 C ATOM 659 C THR A 38 17.457 29.809 33.230 1.00 0.00 C ATOM 660 O THR A 38 17.774 28.622 33.345 1.00 0.00 O ATOM 661 CB THR A 38 18.938 30.663 31.370 1.00 0.00 C ATOM 662 OG1 THR A 38 19.576 31.701 32.078 1.00 0.00 O ATOM 663 CG2 THR A 38 19.025 31.021 29.886 1.00 0.00 C ATOM 0 H THR A 38 17.280 32.502 32.438 1.00 0.00 H new ATOM 0 HA THR A 38 16.927 29.853 31.184 1.00 0.00 H new ATOM 0 HB THR A 38 19.420 29.700 31.539 1.00 0.00 H new ATOM 0 HG1 THR A 38 19.338 32.564 31.679 1.00 0.00 H new ATOM 0 HG21 THR A 38 20.071 31.122 29.597 1.00 0.00 H new ATOM 0 HG22 THR A 38 18.559 30.233 29.294 1.00 0.00 H new ATOM 0 HG23 THR A 38 18.507 31.963 29.708 1.00 0.00 H new ATOM 671 N ASN A 39 17.043 30.544 34.271 1.00 0.00 N ATOM 672 CA ASN A 39 17.173 30.231 35.702 1.00 0.00 C ATOM 673 C ASN A 39 18.626 30.073 36.210 1.00 0.00 C ATOM 674 O ASN A 39 18.907 29.370 37.187 1.00 0.00 O ATOM 675 CB ASN A 39 16.178 29.136 36.140 1.00 0.00 C ATOM 676 CG ASN A 39 15.656 29.427 37.536 1.00 0.00 C ATOM 677 OD1 ASN A 39 15.012 30.446 37.756 1.00 0.00 O ATOM 678 ND2 ASN A 39 15.916 28.596 38.515 1.00 0.00 N ATOM 0 H ASN A 39 16.574 31.438 34.125 1.00 0.00 H new ATOM 0 HA ASN A 39 16.865 31.127 36.242 1.00 0.00 H new ATOM 0 HB2 ASN A 39 15.347 29.087 35.436 1.00 0.00 H new ATOM 0 HB3 ASN A 39 16.667 28.162 36.123 1.00 0.00 H new ATOM 0 HD21 ASN A 39 15.583 28.798 39.458 1.00 0.00 H new ATOM 0 HD22 ASN A 39 16.452 27.747 38.335 1.00 0.00 H new ATOM 685 N LEU A 40 19.554 30.773 35.557 1.00 0.00 N ATOM 686 CA LEU A 40 20.944 30.961 35.984 1.00 0.00 C ATOM 687 C LEU A 40 21.065 32.186 36.913 1.00 0.00 C ATOM 688 O LEU A 40 20.075 32.751 37.384 1.00 0.00 O ATOM 689 CB LEU A 40 21.829 31.045 34.714 1.00 0.00 C ATOM 690 CG LEU A 40 22.385 29.692 34.232 1.00 0.00 C ATOM 691 CD1 LEU A 40 21.332 28.600 34.067 1.00 0.00 C ATOM 692 CD2 LEU A 40 23.073 29.886 32.881 1.00 0.00 C ATOM 0 H LEU A 40 19.350 31.246 34.677 1.00 0.00 H new ATOM 0 HA LEU A 40 21.294 30.117 36.579 1.00 0.00 H new ATOM 0 HB2 LEU A 40 21.245 31.491 33.909 1.00 0.00 H new ATOM 0 HB3 LEU A 40 22.664 31.717 34.912 1.00 0.00 H new ATOM 0 HG LEU A 40 23.073 29.360 35.010 1.00 0.00 H new ATOM 0 HD11 LEU A 40 21.810 27.682 33.725 1.00 0.00 H new ATOM 0 HD12 LEU A 40 20.842 28.419 35.024 1.00 0.00 H new ATOM 0 HD13 LEU A 40 20.590 28.918 33.334 1.00 0.00 H new ATOM 0 HD21 LEU A 40 23.469 28.932 32.534 1.00 0.00 H new ATOM 0 HD22 LEU A 40 22.352 30.265 32.157 1.00 0.00 H new ATOM 0 HD23 LEU A 40 23.889 30.600 32.988 1.00 0.00 H new ATOM 704 N THR A 41 22.303 32.602 37.169 1.00 0.00 N ATOM 705 CA THR A 41 22.701 33.825 37.880 1.00 0.00 C ATOM 706 C THR A 41 23.757 34.582 37.060 1.00 0.00 C ATOM 707 O THR A 41 24.393 34.002 36.176 1.00 0.00 O ATOM 708 CB THR A 41 23.196 33.490 39.296 1.00 0.00 C ATOM 709 OG1 THR A 41 23.956 32.295 39.309 1.00 0.00 O ATOM 710 CG2 THR A 41 22.026 33.289 40.255 1.00 0.00 C ATOM 0 H THR A 41 23.113 32.060 36.867 1.00 0.00 H new ATOM 0 HA THR A 41 21.836 34.478 37.993 1.00 0.00 H new ATOM 0 HB THR A 41 23.810 34.333 39.612 1.00 0.00 H new ATOM 0 HG1 THR A 41 24.258 32.109 40.223 1.00 0.00 H new ATOM 0 HG21 THR A 41 22.407 33.053 41.249 1.00 0.00 H new ATOM 0 HG22 THR A 41 21.432 34.202 40.301 1.00 0.00 H new ATOM 0 HG23 THR A 41 21.402 32.468 39.901 1.00 0.00 H new ATOM 718 N GLU A 42 23.934 35.885 37.300 1.00 0.00 N ATOM 719 CA GLU A 42 24.696 36.803 36.432 1.00 0.00 C ATOM 720 C GLU A 42 26.131 36.336 36.145 1.00 0.00 C ATOM 721 O GLU A 42 26.572 36.381 34.996 1.00 0.00 O ATOM 722 CB GLU A 42 24.679 38.209 37.063 1.00 0.00 C ATOM 723 CG GLU A 42 25.472 39.270 36.278 1.00 0.00 C ATOM 724 CD GLU A 42 26.967 39.332 36.630 1.00 0.00 C ATOM 725 OE1 GLU A 42 27.327 39.378 37.829 1.00 0.00 O ATOM 726 OE2 GLU A 42 27.817 39.426 35.713 1.00 0.00 O ATOM 0 H GLU A 42 23.544 36.347 38.122 1.00 0.00 H new ATOM 0 HA GLU A 42 24.207 36.820 35.458 1.00 0.00 H new ATOM 0 HB2 GLU A 42 23.645 38.540 37.154 1.00 0.00 H new ATOM 0 HB3 GLU A 42 25.083 38.145 38.073 1.00 0.00 H new ATOM 0 HG2 GLU A 42 25.370 39.068 35.212 1.00 0.00 H new ATOM 0 HG3 GLU A 42 25.027 40.248 36.461 1.00 0.00 H new ATOM 733 N ALA A 43 26.844 35.823 37.151 1.00 0.00 N ATOM 734 CA ALA A 43 28.205 35.324 36.977 1.00 0.00 C ATOM 735 C ALA A 43 28.278 34.135 36.004 1.00 0.00 C ATOM 736 O ALA A 43 29.237 34.035 35.244 1.00 0.00 O ATOM 737 CB ALA A 43 28.771 34.954 38.348 1.00 0.00 C ATOM 0 H ALA A 43 26.493 35.743 38.105 1.00 0.00 H new ATOM 0 HA ALA A 43 28.808 36.113 36.528 1.00 0.00 H new ATOM 0 HB1 ALA A 43 29.788 34.579 38.233 1.00 0.00 H new ATOM 0 HB2 ALA A 43 28.780 35.836 38.988 1.00 0.00 H new ATOM 0 HB3 ALA A 43 28.149 34.182 38.802 1.00 0.00 H new ATOM 743 N ARG A 44 27.251 33.271 35.958 1.00 0.00 N ATOM 744 CA ARG A 44 27.177 32.122 35.032 1.00 0.00 C ATOM 745 C ARG A 44 27.077 32.595 33.581 1.00 0.00 C ATOM 746 O ARG A 44 27.766 32.077 32.705 1.00 0.00 O ATOM 747 CB ARG A 44 25.995 31.199 35.392 1.00 0.00 C ATOM 748 CG ARG A 44 25.911 30.804 36.876 1.00 0.00 C ATOM 749 CD ARG A 44 27.095 29.952 37.362 1.00 0.00 C ATOM 750 NE ARG A 44 27.280 30.074 38.819 1.00 0.00 N ATOM 751 CZ ARG A 44 26.517 29.597 39.782 1.00 0.00 C ATOM 752 NH1 ARG A 44 25.478 28.844 39.581 1.00 0.00 N1+ ATOM 753 NH2 ARG A 44 26.797 29.889 41.015 1.00 0.00 N ATOM 0 H ARG A 44 26.438 33.349 36.569 1.00 0.00 H new ATOM 0 HA ARG A 44 28.097 31.547 35.136 1.00 0.00 H new ATOM 0 HB2 ARG A 44 25.066 31.695 35.110 1.00 0.00 H new ATOM 0 HB3 ARG A 44 26.066 30.291 34.793 1.00 0.00 H new ATOM 0 HG2 ARG A 44 25.855 31.709 37.480 1.00 0.00 H new ATOM 0 HG3 ARG A 44 24.986 30.252 37.043 1.00 0.00 H new ATOM 0 HD2 ARG A 44 26.925 28.907 37.101 1.00 0.00 H new ATOM 0 HD3 ARG A 44 28.005 30.265 36.850 1.00 0.00 H new ATOM 0 HE ARG A 44 28.104 30.594 39.121 1.00 0.00 H new ATOM 0 HH11 ARG A 44 25.210 28.588 38.631 1.00 0.00 H new ATOM 0 HH12 ARG A 44 24.930 28.509 40.373 1.00 0.00 H new ATOM 0 HH21 ARG A 44 27.599 30.481 41.229 1.00 0.00 H new ATOM 0 HH22 ARG A 44 26.215 29.526 41.770 1.00 0.00 H new ATOM 767 N VAL A 45 26.288 33.648 33.347 1.00 0.00 N ATOM 768 CA VAL A 45 26.206 34.334 32.048 1.00 0.00 C ATOM 769 C VAL A 45 27.543 35.001 31.709 1.00 0.00 C ATOM 770 O VAL A 45 28.037 34.834 30.597 1.00 0.00 O ATOM 771 CB VAL A 45 25.045 35.350 32.029 1.00 0.00 C ATOM 772 CG1 VAL A 45 24.936 36.070 30.679 1.00 0.00 C ATOM 773 CG2 VAL A 45 23.703 34.655 32.302 1.00 0.00 C ATOM 0 H VAL A 45 25.681 34.054 34.059 1.00 0.00 H new ATOM 0 HA VAL A 45 25.998 33.590 31.279 1.00 0.00 H new ATOM 0 HB VAL A 45 25.263 36.077 32.811 1.00 0.00 H new ATOM 0 HG11 VAL A 45 24.106 36.776 30.709 1.00 0.00 H new ATOM 0 HG12 VAL A 45 25.863 36.608 30.477 1.00 0.00 H new ATOM 0 HG13 VAL A 45 24.762 35.339 29.890 1.00 0.00 H new ATOM 0 HG21 VAL A 45 22.901 35.393 32.283 1.00 0.00 H new ATOM 0 HG22 VAL A 45 23.521 33.901 31.536 1.00 0.00 H new ATOM 0 HG23 VAL A 45 23.733 34.177 33.281 1.00 0.00 H new ATOM 783 N ARG A 46 28.177 35.695 32.663 1.00 0.00 N ATOM 784 CA ARG A 46 29.465 36.381 32.454 1.00 0.00 C ATOM 785 C ARG A 46 30.604 35.419 32.098 1.00 0.00 C ATOM 786 O ARG A 46 31.340 35.680 31.145 1.00 0.00 O ATOM 787 CB ARG A 46 29.812 37.193 33.709 1.00 0.00 C ATOM 788 CG ARG A 46 30.855 38.283 33.415 1.00 0.00 C ATOM 789 CD ARG A 46 31.580 38.739 34.684 1.00 0.00 C ATOM 790 NE ARG A 46 30.653 39.119 35.763 1.00 0.00 N ATOM 791 CZ ARG A 46 30.997 39.565 36.952 1.00 0.00 C ATOM 792 NH1 ARG A 46 32.238 39.774 37.290 1.00 0.00 N ATOM 793 NH2 ARG A 46 30.070 39.816 37.821 1.00 0.00 N1+ ATOM 0 H ARG A 46 27.811 35.799 33.609 1.00 0.00 H new ATOM 0 HA ARG A 46 29.352 37.045 31.597 1.00 0.00 H new ATOM 0 HB2 ARG A 46 28.907 37.654 34.105 1.00 0.00 H new ATOM 0 HB3 ARG A 46 30.193 36.524 34.481 1.00 0.00 H new ATOM 0 HG2 ARG A 46 31.583 37.904 32.698 1.00 0.00 H new ATOM 0 HG3 ARG A 46 30.365 39.138 32.950 1.00 0.00 H new ATOM 0 HD2 ARG A 46 32.230 37.937 35.034 1.00 0.00 H new ATOM 0 HD3 ARG A 46 32.221 39.588 34.446 1.00 0.00 H new ATOM 0 HE ARG A 46 29.655 39.028 35.572 1.00 0.00 H new ATOM 0 HH11 ARG A 46 32.986 39.591 36.622 1.00 0.00 H new ATOM 0 HH12 ARG A 46 32.461 40.121 38.223 1.00 0.00 H new ATOM 0 HH21 ARG A 46 29.090 39.667 37.579 1.00 0.00 H new ATOM 0 HH22 ARG A 46 30.320 40.162 38.747 1.00 0.00 H new ATOM 807 N VAL A 47 30.744 34.294 32.811 1.00 0.00 N ATOM 808 CA VAL A 47 31.783 33.296 32.489 1.00 0.00 C ATOM 809 C VAL A 47 31.507 32.609 31.153 1.00 0.00 C ATOM 810 O VAL A 47 32.461 32.345 30.423 1.00 0.00 O ATOM 811 CB VAL A 47 32.070 32.272 33.607 1.00 0.00 C ATOM 812 CG1 VAL A 47 32.493 32.967 34.907 1.00 0.00 C ATOM 813 CG2 VAL A 47 30.915 31.310 33.888 1.00 0.00 C ATOM 0 H VAL A 47 30.158 34.049 33.609 1.00 0.00 H new ATOM 0 HA VAL A 47 32.704 33.872 32.399 1.00 0.00 H new ATOM 0 HB VAL A 47 32.894 31.668 33.227 1.00 0.00 H new ATOM 0 HG11 VAL A 47 32.688 32.217 35.674 1.00 0.00 H new ATOM 0 HG12 VAL A 47 33.398 33.549 34.731 1.00 0.00 H new ATOM 0 HG13 VAL A 47 31.695 33.630 35.242 1.00 0.00 H new ATOM 0 HG21 VAL A 47 31.199 30.624 34.686 1.00 0.00 H new ATOM 0 HG22 VAL A 47 30.035 31.877 34.192 1.00 0.00 H new ATOM 0 HG23 VAL A 47 30.687 30.742 32.986 1.00 0.00 H new ATOM 823 N TRP A 48 30.240 32.401 30.771 1.00 0.00 N ATOM 824 CA TRP A 48 29.893 31.947 29.420 1.00 0.00 C ATOM 825 C TRP A 48 30.310 32.980 28.364 1.00 0.00 C ATOM 826 O TRP A 48 30.972 32.618 27.397 1.00 0.00 O ATOM 827 CB TRP A 48 28.396 31.614 29.328 1.00 0.00 C ATOM 828 CG TRP A 48 27.980 30.897 28.076 1.00 0.00 C ATOM 829 CD1 TRP A 48 27.845 29.556 27.966 1.00 0.00 C ATOM 830 CD2 TRP A 48 27.656 31.436 26.751 1.00 0.00 C ATOM 831 NE1 TRP A 48 27.469 29.229 26.680 1.00 0.00 N ATOM 832 CE2 TRP A 48 27.304 30.347 25.895 1.00 0.00 C ATOM 833 CE3 TRP A 48 27.636 32.725 26.174 1.00 0.00 C ATOM 834 CZ2 TRP A 48 26.953 30.525 24.548 1.00 0.00 C ATOM 835 CZ3 TRP A 48 27.293 32.917 24.821 1.00 0.00 C ATOM 836 CH2 TRP A 48 26.948 31.823 24.007 1.00 0.00 C ATOM 0 H TRP A 48 29.436 32.541 31.383 1.00 0.00 H new ATOM 0 HA TRP A 48 30.450 31.033 29.213 1.00 0.00 H new ATOM 0 HB2 TRP A 48 28.122 31.002 30.187 1.00 0.00 H new ATOM 0 HB3 TRP A 48 27.828 32.541 29.403 1.00 0.00 H new ATOM 0 HD1 TRP A 48 28.007 28.848 28.765 1.00 0.00 H new ATOM 0 HE1 TRP A 48 27.330 28.274 26.351 1.00 0.00 H new ATOM 0 HE3 TRP A 48 27.889 33.581 26.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 26.690 29.676 23.935 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 27.295 33.914 24.405 1.00 0.00 H new ATOM 0 HH2 TRP A 48 26.681 31.979 22.972 1.00 0.00 H new ATOM 847 N PHE A 49 30.004 34.267 28.563 1.00 0.00 N ATOM 848 CA PHE A 49 30.324 35.338 27.609 1.00 0.00 C ATOM 849 C PHE A 49 31.832 35.569 27.432 1.00 0.00 C ATOM 850 O PHE A 49 32.289 35.635 26.287 1.00 0.00 O ATOM 851 CB PHE A 49 29.592 36.635 27.995 1.00 0.00 C ATOM 852 CG PHE A 49 28.305 36.857 27.221 1.00 0.00 C ATOM 853 CD1 PHE A 49 27.129 36.162 27.564 1.00 0.00 C ATOM 854 CD2 PHE A 49 28.292 37.741 26.125 1.00 0.00 C ATOM 855 CE1 PHE A 49 25.951 36.345 26.817 1.00 0.00 C ATOM 856 CE2 PHE A 49 27.114 37.928 25.383 1.00 0.00 C ATOM 857 CZ PHE A 49 25.944 37.228 25.723 1.00 0.00 C ATOM 0 H PHE A 49 29.522 34.599 29.399 1.00 0.00 H new ATOM 0 HA PHE A 49 29.966 35.009 26.634 1.00 0.00 H new ATOM 0 HB2 PHE A 49 29.366 36.612 29.061 1.00 0.00 H new ATOM 0 HB3 PHE A 49 30.258 37.482 27.828 1.00 0.00 H new ATOM 0 HD1 PHE A 49 27.132 35.485 28.405 1.00 0.00 H new ATOM 0 HD2 PHE A 49 29.190 38.277 25.854 1.00 0.00 H new ATOM 0 HE1 PHE A 49 25.053 35.808 27.084 1.00 0.00 H new ATOM 0 HE2 PHE A 49 27.108 38.613 24.548 1.00 0.00 H new ATOM 0 HZ PHE A 49 25.042 37.368 25.146 1.00 0.00 H new ATOM 867 N LYS A 50 32.633 35.625 28.511 1.00 0.00 N ATOM 868 CA LYS A 50 34.098 35.747 28.352 1.00 0.00 C ATOM 869 C LYS A 50 34.724 34.482 27.763 1.00 0.00 C ATOM 870 O LYS A 50 35.601 34.602 26.915 1.00 0.00 O ATOM 871 CB LYS A 50 34.817 36.278 29.607 1.00 0.00 C ATOM 872 CG LYS A 50 35.049 35.260 30.736 1.00 0.00 C ATOM 873 CD LYS A 50 35.816 35.881 31.916 1.00 0.00 C ATOM 874 CE LYS A 50 37.311 36.103 31.624 1.00 0.00 C ATOM 875 NZ LYS A 50 37.995 36.793 32.745 1.00 0.00 N1+ ATOM 0 H LYS A 50 32.306 35.589 29.477 1.00 0.00 H new ATOM 0 HA LYS A 50 34.257 36.529 27.609 1.00 0.00 H new ATOM 0 HB2 LYS A 50 35.784 36.680 29.304 1.00 0.00 H new ATOM 0 HB3 LYS A 50 34.237 37.109 30.008 1.00 0.00 H new ATOM 0 HG2 LYS A 50 34.089 34.880 31.086 1.00 0.00 H new ATOM 0 HG3 LYS A 50 35.607 34.408 30.348 1.00 0.00 H new ATOM 0 HD2 LYS A 50 35.358 36.836 32.175 1.00 0.00 H new ATOM 0 HD3 LYS A 50 35.716 35.233 32.786 1.00 0.00 H new ATOM 0 HE2 LYS A 50 37.792 35.142 31.441 1.00 0.00 H new ATOM 0 HE3 LYS A 50 37.420 36.693 30.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 39.000 36.924 32.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 37.552 37.721 32.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 37.913 36.218 33.608 1.00 0.00 H new ATOM 889 N ASN A 51 34.220 33.281 28.085 1.00 0.00 N ATOM 890 CA ASN A 51 34.647 32.071 27.374 1.00 0.00 C ATOM 891 C ASN A 51 34.227 32.084 25.896 1.00 0.00 C ATOM 892 O ASN A 51 35.011 31.628 25.072 1.00 0.00 O ATOM 893 CB ASN A 51 34.187 30.788 28.082 1.00 0.00 C ATOM 894 CG ASN A 51 35.101 30.409 29.232 1.00 0.00 C ATOM 895 OD1 ASN A 51 36.219 29.949 29.038 1.00 0.00 O ATOM 896 ND2 ASN A 51 34.673 30.607 30.451 1.00 0.00 N ATOM 0 H ASN A 51 33.529 33.124 28.819 1.00 0.00 H new ATOM 0 HA ASN A 51 35.737 32.074 27.394 1.00 0.00 H new ATOM 0 HB2 ASN A 51 33.173 30.925 28.456 1.00 0.00 H new ATOM 0 HB3 ASN A 51 34.153 29.970 27.362 1.00 0.00 H new ATOM 0 HD21 ASN A 51 35.271 30.378 31.245 1.00 0.00 H new ATOM 0 HD22 ASN A 51 33.741 30.990 30.608 1.00 0.00 H new ATOM 903 N ARG A 52 33.073 32.657 25.524 1.00 0.00 N ATOM 904 CA ARG A 52 32.644 32.779 24.118 1.00 0.00 C ATOM 905 C ARG A 52 33.578 33.661 23.302 1.00 0.00 C ATOM 906 O ARG A 52 33.968 33.283 22.202 1.00 0.00 O ATOM 907 CB ARG A 52 31.188 33.284 24.038 1.00 0.00 C ATOM 908 CG ARG A 52 30.416 32.749 22.817 1.00 0.00 C ATOM 909 CD ARG A 52 30.313 31.213 22.752 1.00 0.00 C ATOM 910 NE ARG A 52 30.011 30.609 24.066 1.00 0.00 N ATOM 911 CZ ARG A 52 30.814 29.886 24.830 1.00 0.00 C ATOM 912 NH1 ARG A 52 31.977 29.440 24.466 1.00 0.00 N ATOM 913 NH2 ARG A 52 30.478 29.566 26.040 1.00 0.00 N1+ ATOM 0 H ARG A 52 32.408 33.051 26.189 1.00 0.00 H new ATOM 0 HA ARG A 52 32.691 31.783 23.677 1.00 0.00 H new ATOM 0 HB2 ARG A 52 30.661 32.993 24.947 1.00 0.00 H new ATOM 0 HB3 ARG A 52 31.191 34.374 24.006 1.00 0.00 H new ATOM 0 HG2 ARG A 52 29.410 33.168 22.826 1.00 0.00 H new ATOM 0 HG3 ARG A 52 30.902 33.107 21.910 1.00 0.00 H new ATOM 0 HD2 ARG A 52 29.536 30.934 22.041 1.00 0.00 H new ATOM 0 HD3 ARG A 52 31.251 30.805 22.375 1.00 0.00 H new ATOM 0 HE ARG A 52 29.071 30.768 24.428 1.00 0.00 H new ATOM 0 HH11 ARG A 52 32.331 29.642 23.531 1.00 0.00 H new ATOM 0 HH12 ARG A 52 32.538 28.888 25.115 1.00 0.00 H new ATOM 0 HH21 ARG A 52 29.582 29.872 26.418 1.00 0.00 H new ATOM 0 HH22 ARG A 52 31.110 29.008 26.614 1.00 0.00 H new