USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 329 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 12 THR OG1 : rot 180:sc= 0.364 USER MOD Single : A 16 HIS : no HD1:sc= -0.0106 X(o=-0.011,f=-0.11) USER MOD Single : A 18 LYS NZ :NH3+ 177:sc= 1.28 (180deg=1.2) USER MOD Single : A 27 HIS : no HD1:sc=-0.00526 X(o=-0.0053,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -155:sc= 0.64 (180deg=0.276) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 157:sc= 1.2 (180deg=0.485) USER MOD Single : A 34 LYS NZ :NH3+ 167:sc= -0.0149 (180deg=-0.174) USER MOD Single : A 36 TYR OH : rot 30:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -1.68! C(o=-1.7!,f=-1.2!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc=-0.00244 X(o=-0.0024,f=-0.33) USER MOD Single : A 50 GLN : amide:sc= -0.0822 K(o=-0.082,f=-2.4!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N THR A 12 28.743 41.975 36.660 1.00 0.00 N ATOM 185 CA THR A 12 27.310 42.311 36.848 1.00 0.00 C ATOM 186 C THR A 12 26.365 41.304 36.173 1.00 0.00 C ATOM 187 O THR A 12 26.748 40.644 35.205 1.00 0.00 O ATOM 188 CB THR A 12 26.976 43.716 36.305 1.00 0.00 C ATOM 189 OG1 THR A 12 26.862 43.661 34.902 1.00 0.00 O ATOM 190 CG2 THR A 12 28.024 44.778 36.622 1.00 0.00 C ATOM 0 HA THR A 12 27.152 42.277 37.926 1.00 0.00 H new ATOM 0 HB THR A 12 26.047 44.002 36.798 1.00 0.00 H new ATOM 0 HG1 THR A 12 26.648 44.553 34.556 1.00 0.00 H new ATOM 0 HG21 THR A 12 27.711 45.735 36.204 1.00 0.00 H new ATOM 0 HG22 THR A 12 28.132 44.872 37.703 1.00 0.00 H new ATOM 0 HG23 THR A 12 28.980 44.487 36.186 1.00 0.00 H new ATOM 198 N ASP A 13 25.095 41.266 36.599 1.00 0.00 N ATOM 199 CA ASP A 13 23.999 40.473 35.989 1.00 0.00 C ATOM 200 C ASP A 13 23.494 41.020 34.623 1.00 0.00 C ATOM 201 O ASP A 13 22.357 40.764 34.201 1.00 0.00 O ATOM 202 CB ASP A 13 22.841 40.279 36.996 1.00 0.00 C ATOM 203 CG ASP A 13 23.207 39.550 38.296 1.00 0.00 C ATOM 204 OD1 ASP A 13 24.348 39.056 38.455 1.00 0.00 O ATOM 205 OD2 ASP A 13 22.353 39.478 39.214 1.00 0.00 O1- ATOM 0 H ASP A 13 24.783 41.804 37.407 1.00 0.00 H new ATOM 0 HA ASP A 13 24.428 39.499 35.753 1.00 0.00 H new ATOM 0 HB2 ASP A 13 22.438 41.259 37.251 1.00 0.00 H new ATOM 0 HB3 ASP A 13 22.043 39.725 36.502 1.00 0.00 H new ATOM 210 N ALA A 14 24.340 41.784 33.927 1.00 0.00 N ATOM 211 CA ALA A 14 24.184 42.220 32.536 1.00 0.00 C ATOM 212 C ALA A 14 25.508 42.192 31.748 1.00 0.00 C ATOM 213 O ALA A 14 25.487 42.169 30.516 1.00 0.00 O ATOM 214 CB ALA A 14 23.547 43.614 32.509 1.00 0.00 C ATOM 0 H ALA A 14 25.202 42.135 34.343 1.00 0.00 H new ATOM 0 HA ALA A 14 23.526 41.510 32.034 1.00 0.00 H new ATOM 0 HB1 ALA A 14 23.430 43.941 31.476 1.00 0.00 H new ATOM 0 HB2 ALA A 14 22.570 43.577 32.991 1.00 0.00 H new ATOM 0 HB3 ALA A 14 24.188 44.317 33.041 1.00 0.00 H new ATOM 220 N GLU A 15 26.658 42.139 32.426 1.00 0.00 N ATOM 221 CA GLU A 15 27.969 41.986 31.801 1.00 0.00 C ATOM 222 C GLU A 15 28.285 40.496 31.630 1.00 0.00 C ATOM 223 O GLU A 15 28.804 40.086 30.591 1.00 0.00 O ATOM 224 CB GLU A 15 29.026 42.706 32.657 1.00 0.00 C ATOM 225 CG GLU A 15 30.388 42.871 31.960 1.00 0.00 C ATOM 226 CD GLU A 15 30.466 44.164 31.128 1.00 0.00 C ATOM 227 OE1 GLU A 15 29.456 44.570 30.513 1.00 0.00 O ATOM 228 OE2 GLU A 15 31.529 44.834 31.096 1.00 0.00 O1- ATOM 0 H GLU A 15 26.702 42.203 33.443 1.00 0.00 H new ATOM 0 HA GLU A 15 27.974 42.440 30.810 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.648 43.691 32.931 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.168 42.150 33.584 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.179 42.876 32.710 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.568 42.013 31.312 1.00 0.00 H new ATOM 235 N HIS A 16 27.943 39.661 32.622 1.00 0.00 N ATOM 236 CA HIS A 16 28.222 38.222 32.585 1.00 0.00 C ATOM 237 C HIS A 16 27.541 37.540 31.386 1.00 0.00 C ATOM 238 O HIS A 16 28.158 36.735 30.690 1.00 0.00 O ATOM 239 CB HIS A 16 27.886 37.578 33.946 1.00 0.00 C ATOM 240 CG HIS A 16 26.605 36.783 33.982 1.00 0.00 C ATOM 241 ND1 HIS A 16 25.322 37.338 34.000 1.00 0.00 N ATOM 242 CD2 HIS A 16 26.501 35.423 33.892 1.00 0.00 C ATOM 243 CE1 HIS A 16 24.476 36.299 33.885 1.00 0.00 C ATOM 244 NE2 HIS A 16 25.160 35.142 33.839 1.00 0.00 N ATOM 0 H HIS A 16 27.466 39.966 33.470 1.00 0.00 H new ATOM 0 HA HIS A 16 29.289 38.071 32.424 1.00 0.00 H new ATOM 0 HB2 HIS A 16 28.709 36.924 34.233 1.00 0.00 H new ATOM 0 HB3 HIS A 16 27.827 38.365 34.698 1.00 0.00 H new ATOM 0 HD2 HIS A 16 27.313 34.712 33.868 1.00 0.00 H new ATOM 0 HE1 HIS A 16 23.400 36.382 33.836 1.00 0.00 H new ATOM 0 HE2 HIS A 16 24.750 34.210 33.775 1.00 0.00 H new ATOM 252 N ALA A 17 26.329 37.990 31.054 1.00 0.00 N ATOM 253 CA ALA A 17 25.554 37.598 29.880 1.00 0.00 C ATOM 254 C ALA A 17 26.262 37.835 28.523 1.00 0.00 C ATOM 255 O ALA A 17 25.789 37.343 27.499 1.00 0.00 O ATOM 256 CB ALA A 17 24.232 38.369 29.955 1.00 0.00 C ATOM 0 H ALA A 17 25.838 38.674 31.629 1.00 0.00 H new ATOM 0 HA ALA A 17 25.408 36.518 29.907 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.612 38.112 29.097 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.708 38.105 30.874 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.435 39.440 29.948 1.00 0.00 H new ATOM 262 N LYS A 18 27.387 38.570 28.488 1.00 0.00 N ATOM 263 CA LYS A 18 28.271 38.750 27.324 1.00 0.00 C ATOM 264 C LYS A 18 29.368 37.677 27.281 1.00 0.00 C ATOM 265 O LYS A 18 29.653 37.100 26.238 1.00 0.00 O ATOM 266 CB LYS A 18 28.867 40.147 27.371 1.00 0.00 C ATOM 267 CG LYS A 18 27.754 41.205 27.451 1.00 0.00 C ATOM 268 CD LYS A 18 28.444 42.547 27.479 1.00 0.00 C ATOM 269 CE LYS A 18 27.432 43.672 27.729 1.00 0.00 C ATOM 270 NZ LYS A 18 28.098 44.929 28.138 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.720 39.078 29.308 1.00 0.00 H new ATOM 0 HA LYS A 18 27.688 38.637 26.410 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.527 40.239 28.234 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.477 40.319 26.484 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.085 41.130 26.594 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.146 41.062 28.344 1.00 0.00 H new ATOM 0 HD2 LYS A 18 29.204 42.554 28.260 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.958 42.717 26.533 1.00 0.00 H new ATOM 0 HE2 LYS A 18 26.851 43.846 26.823 1.00 0.00 H new ATOM 0 HE3 LYS A 18 26.730 43.364 28.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 27.386 45.679 28.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.590 44.783 29.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 28.786 45.210 27.411 1.00 0.00 H new ATOM 284 N PHE A 19 29.958 37.348 28.432 1.00 0.00 N ATOM 285 CA PHE A 19 30.913 36.230 28.583 1.00 0.00 C ATOM 286 C PHE A 19 30.277 34.908 28.135 1.00 0.00 C ATOM 287 O PHE A 19 30.909 34.127 27.424 1.00 0.00 O ATOM 288 CB PHE A 19 31.479 36.199 30.029 1.00 0.00 C ATOM 289 CG PHE A 19 31.113 35.023 30.940 1.00 0.00 C ATOM 290 CD1 PHE A 19 31.405 33.684 30.604 1.00 0.00 C ATOM 291 CD2 PHE A 19 30.458 35.269 32.162 1.00 0.00 C ATOM 292 CE1 PHE A 19 30.926 32.625 31.387 1.00 0.00 C ATOM 293 CE2 PHE A 19 30.002 34.212 32.962 1.00 0.00 C ATOM 294 CZ PHE A 19 30.207 32.890 32.558 1.00 0.00 C ATOM 0 H PHE A 19 29.789 37.853 29.302 1.00 0.00 H new ATOM 0 HA PHE A 19 31.768 36.384 27.924 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.566 36.236 29.959 1.00 0.00 H new ATOM 0 HB3 PHE A 19 31.160 37.114 30.528 1.00 0.00 H new ATOM 0 HD1 PHE A 19 32.006 33.472 29.732 1.00 0.00 H new ATOM 0 HD2 PHE A 19 30.305 36.287 32.488 1.00 0.00 H new ATOM 0 HE1 PHE A 19 31.112 31.604 31.087 1.00 0.00 H new ATOM 0 HE2 PHE A 19 29.492 34.419 33.891 1.00 0.00 H new ATOM 0 HZ PHE A 19 29.812 32.076 33.147 1.00 0.00 H new ATOM 304 N VAL A 20 28.996 34.731 28.471 1.00 0.00 N ATOM 305 CA VAL A 20 28.133 33.583 28.121 1.00 0.00 C ATOM 306 C VAL A 20 27.934 33.409 26.603 1.00 0.00 C ATOM 307 O VAL A 20 27.505 32.351 26.140 1.00 0.00 O ATOM 308 CB VAL A 20 26.802 33.736 28.903 1.00 0.00 C ATOM 309 CG1 VAL A 20 25.656 32.805 28.490 1.00 0.00 C ATOM 310 CG2 VAL A 20 27.045 33.490 30.401 1.00 0.00 C ATOM 0 H VAL A 20 28.497 35.424 29.029 1.00 0.00 H new ATOM 0 HA VAL A 20 28.623 32.656 28.418 1.00 0.00 H new ATOM 0 HB VAL A 20 26.487 34.752 28.667 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.782 33.008 29.108 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.407 32.976 27.443 1.00 0.00 H new ATOM 0 HG13 VAL A 20 25.963 31.768 28.625 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.106 33.599 30.945 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.433 32.482 30.546 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.768 34.215 30.776 1.00 0.00 H new ATOM 320 N GLU A 21 28.307 34.407 25.799 1.00 0.00 N ATOM 321 CA GLU A 21 28.268 34.367 24.335 1.00 0.00 C ATOM 322 C GLU A 21 29.575 33.866 23.741 1.00 0.00 C ATOM 323 O GLU A 21 29.558 32.948 22.931 1.00 0.00 O ATOM 324 CB GLU A 21 28.005 35.763 23.755 1.00 0.00 C ATOM 325 CG GLU A 21 26.869 36.536 24.422 1.00 0.00 C ATOM 326 CD GLU A 21 25.472 36.040 24.022 1.00 0.00 C ATOM 327 OE1 GLU A 21 25.184 34.820 24.059 1.00 0.00 O ATOM 328 OE2 GLU A 21 24.625 36.875 23.620 1.00 0.00 O1- ATOM 0 H GLU A 21 28.656 35.295 26.161 1.00 0.00 H new ATOM 0 HA GLU A 21 27.462 33.681 24.075 1.00 0.00 H new ATOM 0 HB2 GLU A 21 28.920 36.351 23.834 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.781 35.662 22.693 1.00 0.00 H new ATOM 0 HG2 GLU A 21 26.976 36.462 25.504 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.958 37.591 24.165 1.00 0.00 H new ATOM 335 N GLY A 22 30.721 34.402 24.179 1.00 0.00 N ATOM 336 CA GLY A 22 32.039 33.985 23.700 1.00 0.00 C ATOM 337 C GLY A 22 32.304 32.481 23.862 1.00 0.00 C ATOM 338 O GLY A 22 33.122 31.925 23.130 1.00 0.00 O ATOM 0 H GLY A 22 30.757 35.142 24.880 1.00 0.00 H new ATOM 0 HA2 GLY A 22 32.135 34.251 22.647 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.805 34.541 24.240 1.00 0.00 H new ATOM 342 N LEU A 23 31.575 31.801 24.752 1.00 0.00 N ATOM 343 CA LEU A 23 31.624 30.337 24.893 1.00 0.00 C ATOM 344 C LEU A 23 31.169 29.618 23.609 1.00 0.00 C ATOM 345 O LEU A 23 31.664 28.546 23.265 1.00 0.00 O ATOM 346 CB LEU A 23 30.782 29.858 26.099 1.00 0.00 C ATOM 347 CG LEU A 23 30.766 30.764 27.337 1.00 0.00 C ATOM 348 CD1 LEU A 23 30.027 30.100 28.484 1.00 0.00 C ATOM 349 CD2 LEU A 23 32.177 31.079 27.801 1.00 0.00 C ATOM 0 H LEU A 23 30.929 32.251 25.401 1.00 0.00 H new ATOM 0 HA LEU A 23 32.667 30.076 25.072 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.754 29.724 25.763 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.149 28.877 26.401 1.00 0.00 H new ATOM 0 HG LEU A 23 30.258 31.685 27.051 1.00 0.00 H new ATOM 0 HD11 LEU A 23 30.029 30.762 29.350 1.00 0.00 H new ATOM 0 HD12 LEU A 23 28.999 29.897 28.185 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.522 29.163 28.742 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.136 31.723 28.680 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.692 30.152 28.054 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.717 31.589 27.003 1.00 0.00 H new ATOM 361 N ALA A 24 30.227 30.221 22.889 1.00 0.00 N ATOM 362 CA ALA A 24 29.692 29.768 21.602 1.00 0.00 C ATOM 363 C ALA A 24 30.448 30.312 20.364 1.00 0.00 C ATOM 364 O ALA A 24 30.150 29.897 19.238 1.00 0.00 O ATOM 365 CB ALA A 24 28.218 30.183 21.575 1.00 0.00 C ATOM 0 H ALA A 24 29.790 31.088 23.203 1.00 0.00 H new ATOM 0 HA ALA A 24 29.819 28.688 21.531 1.00 0.00 H new ATOM 0 HB1 ALA A 24 27.769 29.868 20.633 1.00 0.00 H new ATOM 0 HB2 ALA A 24 27.692 29.710 22.404 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.143 31.266 21.669 1.00 0.00 H new ATOM 371 N LEU A 25 31.413 31.231 20.547 1.00 0.00 N ATOM 372 CA LEU A 25 32.216 31.849 19.468 1.00 0.00 C ATOM 373 C LEU A 25 33.643 31.295 19.418 1.00 0.00 C ATOM 374 O LEU A 25 34.139 30.850 18.382 1.00 0.00 O ATOM 375 CB LEU A 25 32.294 33.383 19.648 1.00 0.00 C ATOM 376 CG LEU A 25 30.959 34.074 19.935 1.00 0.00 C ATOM 377 CD1 LEU A 25 31.171 35.574 20.131 1.00 0.00 C ATOM 378 CD2 LEU A 25 29.941 33.841 18.824 1.00 0.00 C ATOM 0 H LEU A 25 31.665 31.576 21.473 1.00 0.00 H new ATOM 0 HA LEU A 25 31.711 31.604 18.534 1.00 0.00 H new ATOM 0 HB2 LEU A 25 32.981 33.602 20.465 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.723 33.817 18.745 1.00 0.00 H new ATOM 0 HG LEU A 25 30.560 33.636 20.850 1.00 0.00 H new ATOM 0 HD11 LEU A 25 30.213 36.053 20.334 1.00 0.00 H new ATOM 0 HD12 LEU A 25 31.845 35.739 20.971 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.606 36.001 19.227 1.00 0.00 H new ATOM 0 HD21 LEU A 25 29.009 34.350 19.071 1.00 0.00 H new ATOM 0 HD22 LEU A 25 30.331 34.234 17.885 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.754 32.772 18.720 1.00 0.00 H new ATOM 390 N PHE A 26 34.310 31.353 20.567 1.00 0.00 N ATOM 391 CA PHE A 26 35.723 30.998 20.729 1.00 0.00 C ATOM 392 C PHE A 26 35.943 29.560 21.217 1.00 0.00 C ATOM 393 O PHE A 26 37.026 29.007 21.008 1.00 0.00 O ATOM 394 CB PHE A 26 36.369 31.968 21.722 1.00 0.00 C ATOM 395 CG PHE A 26 35.974 33.421 21.556 1.00 0.00 C ATOM 396 CD1 PHE A 26 35.324 34.072 22.616 1.00 0.00 C ATOM 397 CD2 PHE A 26 36.250 34.117 20.364 1.00 0.00 C ATOM 398 CE1 PHE A 26 34.945 35.417 22.494 1.00 0.00 C ATOM 399 CE2 PHE A 26 35.895 35.473 20.255 1.00 0.00 C ATOM 400 CZ PHE A 26 35.233 36.113 21.314 1.00 0.00 C ATOM 0 H PHE A 26 33.873 31.656 21.438 1.00 0.00 H new ATOM 0 HA PHE A 26 36.182 31.069 19.743 1.00 0.00 H new ATOM 0 HB2 PHE A 26 36.112 31.652 22.733 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.452 31.890 21.629 1.00 0.00 H new ATOM 0 HD1 PHE A 26 35.115 33.535 23.529 1.00 0.00 H new ATOM 0 HD2 PHE A 26 36.731 33.613 19.539 1.00 0.00 H new ATOM 0 HE1 PHE A 26 34.434 35.913 23.306 1.00 0.00 H new ATOM 0 HE2 PHE A 26 36.132 36.022 19.356 1.00 0.00 H new ATOM 0 HZ PHE A 26 34.944 37.149 21.218 1.00 0.00 H new ATOM 410 N HIS A 27 34.922 28.978 21.863 1.00 0.00 N ATOM 411 CA HIS A 27 34.877 27.595 22.377 1.00 0.00 C ATOM 412 C HIS A 27 36.018 27.260 23.365 1.00 0.00 C ATOM 413 O HIS A 27 37.045 26.692 22.989 1.00 0.00 O ATOM 414 CB HIS A 27 34.772 26.604 21.201 1.00 0.00 C ATOM 415 CG HIS A 27 33.708 26.959 20.184 1.00 0.00 C ATOM 416 ND1 HIS A 27 32.341 26.689 20.294 1.00 0.00 N ATOM 417 CD2 HIS A 27 33.920 27.693 19.052 1.00 0.00 C ATOM 418 CE1 HIS A 27 31.766 27.276 19.229 1.00 0.00 C ATOM 419 NE2 HIS A 27 32.688 27.890 18.469 1.00 0.00 N ATOM 0 H HIS A 27 34.057 29.484 22.053 1.00 0.00 H new ATOM 0 HA HIS A 27 33.977 27.496 22.984 1.00 0.00 H new ATOM 0 HB2 HIS A 27 35.737 26.552 20.697 1.00 0.00 H new ATOM 0 HB3 HIS A 27 34.564 25.610 21.596 1.00 0.00 H new ATOM 0 HD2 HIS A 27 34.871 28.050 18.685 1.00 0.00 H new ATOM 0 HE1 HIS A 27 30.708 27.256 19.014 1.00 0.00 H new ATOM 0 HE2 HIS A 27 32.507 28.411 17.611 1.00 0.00 H new ATOM 427 N LYS A 28 35.832 27.637 24.640 1.00 0.00 N ATOM 428 CA LYS A 28 36.743 27.418 25.787 1.00 0.00 C ATOM 429 C LYS A 28 38.133 28.021 25.540 1.00 0.00 C ATOM 430 O LYS A 28 39.133 27.319 25.376 1.00 0.00 O ATOM 431 CB LYS A 28 36.734 25.927 26.209 1.00 0.00 C ATOM 432 CG LYS A 28 36.917 25.689 27.722 1.00 0.00 C ATOM 433 CD LYS A 28 38.217 26.258 28.311 1.00 0.00 C ATOM 434 CE LYS A 28 38.312 25.998 29.820 1.00 0.00 C ATOM 435 NZ LYS A 28 39.501 26.655 30.419 1.00 0.00 N1+ ATOM 0 H LYS A 28 34.988 28.136 24.921 1.00 0.00 H new ATOM 0 HA LYS A 28 36.372 27.968 26.652 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.791 25.479 25.895 1.00 0.00 H new ATOM 0 HB3 LYS A 28 37.528 25.406 25.674 1.00 0.00 H new ATOM 0 HG2 LYS A 28 36.072 26.131 28.250 1.00 0.00 H new ATOM 0 HG3 LYS A 28 36.887 24.616 27.913 1.00 0.00 H new ATOM 0 HD2 LYS A 28 39.073 25.807 27.809 1.00 0.00 H new ATOM 0 HD3 LYS A 28 38.265 27.330 28.122 1.00 0.00 H new ATOM 0 HE2 LYS A 28 37.409 26.364 30.309 1.00 0.00 H new ATOM 0 HE3 LYS A 28 38.360 24.924 30.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 39.778 26.149 31.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 40.288 26.636 29.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 39.271 27.642 30.654 1.00 0.00 H new ATOM 449 N ASP A 29 38.171 29.346 25.460 1.00 0.00 N ATOM 450 CA ASP A 29 39.330 30.135 25.037 1.00 0.00 C ATOM 451 C ASP A 29 39.201 31.538 25.650 1.00 0.00 C ATOM 452 O ASP A 29 38.705 32.484 25.029 1.00 0.00 O ATOM 453 CB ASP A 29 39.357 30.140 23.500 1.00 0.00 C ATOM 454 CG ASP A 29 40.569 30.797 22.829 1.00 0.00 C ATOM 455 OD1 ASP A 29 41.456 31.348 23.522 1.00 0.00 O ATOM 456 OD2 ASP A 29 40.637 30.716 21.576 1.00 0.00 O1- ATOM 0 H ASP A 29 37.366 29.926 25.696 1.00 0.00 H new ATOM 0 HA ASP A 29 40.277 29.718 25.381 1.00 0.00 H new ATOM 0 HB2 ASP A 29 39.298 29.107 23.156 1.00 0.00 H new ATOM 0 HB3 ASP A 29 38.458 30.646 23.147 1.00 0.00 H new ATOM 461 N TRP A 30 39.552 31.674 26.930 1.00 0.00 N ATOM 462 CA TRP A 30 39.311 32.903 27.676 1.00 0.00 C ATOM 463 C TRP A 30 40.149 34.050 27.094 1.00 0.00 C ATOM 464 O TRP A 30 39.696 35.190 27.057 1.00 0.00 O ATOM 465 CB TRP A 30 39.613 32.715 29.169 1.00 0.00 C ATOM 466 CG TRP A 30 39.204 31.454 29.868 1.00 0.00 C ATOM 467 CD1 TRP A 30 39.907 30.837 30.840 1.00 0.00 C ATOM 468 CD2 TRP A 30 37.981 30.680 29.740 1.00 0.00 C ATOM 469 NE1 TRP A 30 39.170 29.800 31.379 1.00 0.00 N ATOM 470 CE2 TRP A 30 37.965 29.651 30.723 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.890 30.754 28.867 1.00 0.00 C ATOM 472 CZ2 TRP A 30 36.879 28.772 30.850 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.818 29.855 28.942 1.00 0.00 C ATOM 474 CH2 TRP A 30 35.806 28.865 29.944 1.00 0.00 C ATOM 0 H TRP A 30 40.008 30.940 27.472 1.00 0.00 H new ATOM 0 HA TRP A 30 38.255 33.157 27.581 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.690 32.820 29.297 1.00 0.00 H new ATOM 0 HB3 TRP A 30 39.147 33.545 29.700 1.00 0.00 H new ATOM 0 HD1 TRP A 30 40.903 31.114 31.152 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.477 29.220 32.160 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.874 31.527 28.113 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 36.866 28.031 31.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 35.004 29.921 28.235 1.00 0.00 H new ATOM 0 HH2 TRP A 30 34.975 28.179 30.017 1.00 0.00 H new ATOM 485 N LYS A 31 41.313 33.726 26.521 1.00 0.00 N ATOM 486 CA LYS A 31 42.226 34.563 25.716 1.00 0.00 C ATOM 487 C LYS A 31 41.597 35.180 24.450 1.00 0.00 C ATOM 488 O LYS A 31 42.287 35.835 23.672 1.00 0.00 O ATOM 489 CB LYS A 31 43.450 33.714 25.330 1.00 0.00 C ATOM 490 CG LYS A 31 44.235 33.096 26.497 1.00 0.00 C ATOM 491 CD LYS A 31 45.163 34.081 27.204 1.00 0.00 C ATOM 492 CE LYS A 31 46.450 34.272 26.391 1.00 0.00 C ATOM 493 NZ LYS A 31 47.462 35.061 27.127 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.681 32.779 26.615 1.00 0.00 H new ATOM 0 HA LYS A 31 42.499 35.414 26.340 1.00 0.00 H new ATOM 0 HB2 LYS A 31 43.117 32.909 24.675 1.00 0.00 H new ATOM 0 HB3 LYS A 31 44.131 34.336 24.749 1.00 0.00 H new ATOM 0 HG2 LYS A 31 43.530 32.690 27.223 1.00 0.00 H new ATOM 0 HG3 LYS A 31 44.825 32.259 26.123 1.00 0.00 H new ATOM 0 HD2 LYS A 31 44.659 35.039 27.332 1.00 0.00 H new ATOM 0 HD3 LYS A 31 45.405 33.713 28.201 1.00 0.00 H new ATOM 0 HE2 LYS A 31 46.866 33.297 26.137 1.00 0.00 H new ATOM 0 HE3 LYS A 31 46.214 34.772 25.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 48.315 35.165 26.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 47.076 36.001 27.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 47.708 34.572 28.011 1.00 0.00 H new ATOM 507 N LYS A 32 40.287 35.001 24.250 1.00 0.00 N ATOM 508 CA LYS A 32 39.463 35.699 23.253 1.00 0.00 C ATOM 509 C LYS A 32 38.256 36.401 23.876 1.00 0.00 C ATOM 510 O LYS A 32 37.923 37.501 23.455 1.00 0.00 O ATOM 511 CB LYS A 32 39.009 34.711 22.174 1.00 0.00 C ATOM 512 CG LYS A 32 40.141 34.068 21.360 1.00 0.00 C ATOM 513 CD LYS A 32 40.945 35.049 20.497 1.00 0.00 C ATOM 514 CE LYS A 32 40.112 35.667 19.371 1.00 0.00 C ATOM 515 NZ LYS A 32 40.863 36.748 18.696 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.746 34.336 24.803 1.00 0.00 H new ATOM 0 HA LYS A 32 40.081 36.477 22.804 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.430 33.919 22.649 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.339 35.229 21.488 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.823 33.565 22.045 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.715 33.301 20.713 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.339 35.844 21.130 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.801 34.530 20.067 1.00 0.00 H new ATOM 0 HE2 LYS A 32 39.843 34.898 18.647 1.00 0.00 H new ATOM 0 HE3 LYS A 32 39.181 36.063 19.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 40.485 36.887 17.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 40.764 37.630 19.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 41.868 36.488 18.638 1.00 0.00 H new ATOM 529 N ILE A 33 37.643 35.845 24.927 1.00 0.00 N ATOM 530 CA ILE A 33 36.445 36.417 25.580 1.00 0.00 C ATOM 531 C ILE A 33 36.644 37.872 26.028 1.00 0.00 C ATOM 532 O ILE A 33 35.753 38.703 25.846 1.00 0.00 O ATOM 533 CB ILE A 33 35.962 35.525 26.746 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.521 34.144 26.229 1.00 0.00 C ATOM 535 CG2 ILE A 33 34.786 36.189 27.484 1.00 0.00 C ATOM 536 CD1 ILE A 33 34.975 33.218 27.316 1.00 0.00 C ATOM 0 H ILE A 33 37.962 34.977 25.357 1.00 0.00 H new ATOM 0 HA ILE A 33 35.661 36.437 24.823 1.00 0.00 H new ATOM 0 HB ILE A 33 36.796 35.399 27.436 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.756 34.281 25.465 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.370 33.660 25.747 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.460 35.546 28.301 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.105 37.152 27.884 1.00 0.00 H new ATOM 0 HG23 ILE A 33 33.960 36.340 26.790 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.686 32.266 26.871 1.00 0.00 H new ATOM 0 HD12 ILE A 33 35.744 33.048 28.069 1.00 0.00 H new ATOM 0 HD13 ILE A 33 34.105 33.679 27.783 1.00 0.00 H new ATOM 548 N LYS A 34 37.835 38.208 26.529 1.00 0.00 N ATOM 549 CA LYS A 34 38.224 39.586 26.891 1.00 0.00 C ATOM 550 C LYS A 34 37.973 40.621 25.786 1.00 0.00 C ATOM 551 O LYS A 34 37.604 41.760 26.070 1.00 0.00 O ATOM 552 CB LYS A 34 39.688 39.612 27.372 1.00 0.00 C ATOM 553 CG LYS A 34 40.681 38.592 26.778 1.00 0.00 C ATOM 554 CD LYS A 34 40.995 38.705 25.283 1.00 0.00 C ATOM 555 CE LYS A 34 41.737 40.006 24.966 1.00 0.00 C ATOM 556 NZ LYS A 34 43.096 40.026 25.562 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.573 37.524 26.700 1.00 0.00 H new ATOM 0 HA LYS A 34 37.569 39.889 27.708 1.00 0.00 H new ATOM 0 HB2 LYS A 34 40.082 40.609 27.177 1.00 0.00 H new ATOM 0 HB3 LYS A 34 39.683 39.477 28.454 1.00 0.00 H new ATOM 0 HG2 LYS A 34 41.619 38.676 27.327 1.00 0.00 H new ATOM 0 HG3 LYS A 34 40.290 37.592 26.966 1.00 0.00 H new ATOM 0 HD2 LYS A 34 41.600 37.854 24.971 1.00 0.00 H new ATOM 0 HD3 LYS A 34 40.068 38.664 24.711 1.00 0.00 H new ATOM 0 HE2 LYS A 34 41.812 40.127 23.885 1.00 0.00 H new ATOM 0 HE3 LYS A 34 41.163 40.853 25.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 43.644 40.809 25.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 43.022 40.158 26.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.576 39.125 25.362 1.00 0.00 H new ATOM 570 N GLU A 35 38.110 40.194 24.536 1.00 0.00 N ATOM 571 CA GLU A 35 37.884 41.017 23.339 1.00 0.00 C ATOM 572 C GLU A 35 36.394 41.238 23.018 1.00 0.00 C ATOM 573 O GLU A 35 36.053 42.230 22.374 1.00 0.00 O ATOM 574 CB GLU A 35 38.681 40.450 22.136 1.00 0.00 C ATOM 575 CG GLU A 35 37.883 39.692 21.052 1.00 0.00 C ATOM 576 CD GLU A 35 38.768 38.954 20.030 1.00 0.00 C ATOM 577 OE1 GLU A 35 38.213 38.384 19.053 1.00 0.00 O ATOM 578 OE2 GLU A 35 40.019 38.950 20.152 1.00 0.00 O1- ATOM 0 H GLU A 35 38.389 39.239 24.314 1.00 0.00 H new ATOM 0 HA GLU A 35 38.266 42.014 23.556 1.00 0.00 H new ATOM 0 HB2 GLU A 35 39.201 41.279 21.655 1.00 0.00 H new ATOM 0 HB3 GLU A 35 39.445 39.777 22.525 1.00 0.00 H new ATOM 0 HG2 GLU A 35 37.225 38.971 21.536 1.00 0.00 H new ATOM 0 HG3 GLU A 35 37.245 40.400 20.522 1.00 0.00 H new ATOM 585 N TYR A 36 35.502 40.345 23.469 1.00 0.00 N ATOM 586 CA TYR A 36 34.060 40.393 23.174 1.00 0.00 C ATOM 587 C TYR A 36 33.323 41.372 24.083 1.00 0.00 C ATOM 588 O TYR A 36 32.479 42.154 23.642 1.00 0.00 O ATOM 589 CB TYR A 36 33.462 38.995 23.349 1.00 0.00 C ATOM 590 CG TYR A 36 31.991 38.931 23.013 1.00 0.00 C ATOM 591 CD1 TYR A 36 31.603 38.959 21.660 1.00 0.00 C ATOM 592 CD2 TYR A 36 31.019 38.889 24.034 1.00 0.00 C ATOM 593 CE1 TYR A 36 30.241 38.942 21.321 1.00 0.00 C ATOM 594 CE2 TYR A 36 29.655 38.853 23.694 1.00 0.00 C ATOM 595 CZ TYR A 36 29.263 38.882 22.336 1.00 0.00 C ATOM 596 OH TYR A 36 27.951 38.816 21.994 1.00 0.00 O ATOM 0 H TYR A 36 35.765 39.555 24.059 1.00 0.00 H new ATOM 0 HA TYR A 36 33.941 40.736 22.146 1.00 0.00 H new ATOM 0 HB2 TYR A 36 34.004 38.293 22.715 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.607 38.671 24.380 1.00 0.00 H new ATOM 0 HD1 TYR A 36 32.353 38.994 20.883 1.00 0.00 H new ATOM 0 HD2 TYR A 36 31.321 38.885 25.071 1.00 0.00 H new ATOM 0 HE1 TYR A 36 29.942 38.975 20.284 1.00 0.00 H new ATOM 0 HE2 TYR A 36 28.906 38.803 24.471 1.00 0.00 H new ATOM 0 HH TYR A 36 27.860 38.357 21.133 1.00 0.00 H new ATOM 606 N ILE A 37 33.671 41.324 25.369 1.00 0.00 N ATOM 607 CA ILE A 37 33.254 42.301 26.380 1.00 0.00 C ATOM 608 C ILE A 37 33.936 43.655 26.124 1.00 0.00 C ATOM 609 O ILE A 37 33.288 44.697 26.205 1.00 0.00 O ATOM 610 CB ILE A 37 33.543 41.733 27.785 1.00 0.00 C ATOM 611 CG1 ILE A 37 32.614 40.525 28.081 1.00 0.00 C ATOM 612 CG2 ILE A 37 33.313 42.771 28.889 1.00 0.00 C ATOM 613 CD1 ILE A 37 33.249 39.175 27.777 1.00 0.00 C ATOM 0 H ILE A 37 34.266 40.587 25.748 1.00 0.00 H new ATOM 0 HA ILE A 37 32.181 42.481 26.316 1.00 0.00 H new ATOM 0 HB ILE A 37 34.591 41.434 27.785 1.00 0.00 H new ATOM 0 HG12 ILE A 37 32.322 40.551 29.131 1.00 0.00 H new ATOM 0 HG13 ILE A 37 31.701 40.628 27.494 1.00 0.00 H new ATOM 0 HG21 ILE A 37 33.529 42.324 29.859 1.00 0.00 H new ATOM 0 HG22 ILE A 37 33.971 43.625 28.728 1.00 0.00 H new ATOM 0 HG23 ILE A 37 32.275 43.103 28.866 1.00 0.00 H new ATOM 0 HD11 ILE A 37 32.541 38.379 28.009 1.00 0.00 H new ATOM 0 HD12 ILE A 37 33.515 39.128 26.721 1.00 0.00 H new ATOM 0 HD13 ILE A 37 34.146 39.050 28.383 1.00 0.00 H new ATOM 625 N GLY A 38 35.213 43.651 25.736 1.00 0.00 N ATOM 626 CA GLY A 38 35.925 44.832 25.245 1.00 0.00 C ATOM 627 C GLY A 38 37.106 45.251 26.116 1.00 0.00 C ATOM 628 O GLY A 38 36.938 45.864 27.172 1.00 0.00 O ATOM 0 H GLY A 38 35.792 42.811 25.755 1.00 0.00 H new ATOM 0 HA2 GLY A 38 36.284 44.634 24.235 1.00 0.00 H new ATOM 0 HA3 GLY A 38 35.224 45.664 25.176 1.00 0.00 H new ATOM 682 N VAL A 42 41.999 38.709 31.161 1.00 0.00 N ATOM 683 CA VAL A 42 41.402 37.367 31.314 1.00 0.00 C ATOM 684 C VAL A 42 41.098 37.012 32.783 1.00 0.00 C ATOM 685 O VAL A 42 40.279 36.135 33.046 1.00 0.00 O ATOM 686 CB VAL A 42 42.301 36.322 30.609 1.00 0.00 C ATOM 687 CG1 VAL A 42 41.827 34.884 30.781 1.00 0.00 C ATOM 688 CG2 VAL A 42 42.460 36.592 29.115 1.00 0.00 C ATOM 0 HA VAL A 42 40.427 37.363 30.826 1.00 0.00 H new ATOM 0 HB VAL A 42 43.262 36.434 31.110 1.00 0.00 H new ATOM 0 HG11 VAL A 42 42.508 34.212 30.259 1.00 0.00 H new ATOM 0 HG12 VAL A 42 41.809 34.631 31.841 1.00 0.00 H new ATOM 0 HG13 VAL A 42 40.825 34.779 30.366 1.00 0.00 H new ATOM 0 HG21 VAL A 42 43.100 35.828 28.673 1.00 0.00 H new ATOM 0 HG22 VAL A 42 41.482 36.568 28.635 1.00 0.00 H new ATOM 0 HG23 VAL A 42 42.912 37.573 28.969 1.00 0.00 H new ATOM 698 N VAL A 43 41.681 37.724 33.756 1.00 0.00 N ATOM 699 CA VAL A 43 41.654 37.358 35.191 1.00 0.00 C ATOM 700 C VAL A 43 40.234 37.264 35.775 1.00 0.00 C ATOM 701 O VAL A 43 39.892 36.248 36.383 1.00 0.00 O ATOM 702 CB VAL A 43 42.532 38.323 36.020 1.00 0.00 C ATOM 703 CG1 VAL A 43 42.566 37.934 37.502 1.00 0.00 C ATOM 704 CG2 VAL A 43 43.980 38.349 35.508 1.00 0.00 C ATOM 0 H VAL A 43 42.195 38.586 33.572 1.00 0.00 H new ATOM 0 HA VAL A 43 42.072 36.353 35.257 1.00 0.00 H new ATOM 0 HB VAL A 43 42.078 39.308 35.909 1.00 0.00 H new ATOM 0 HG11 VAL A 43 43.194 38.638 38.049 1.00 0.00 H new ATOM 0 HG12 VAL A 43 41.555 37.959 37.908 1.00 0.00 H new ATOM 0 HG13 VAL A 43 42.974 36.928 37.605 1.00 0.00 H new ATOM 0 HG21 VAL A 43 44.568 39.038 36.114 1.00 0.00 H new ATOM 0 HG22 VAL A 43 44.408 37.349 35.577 1.00 0.00 H new ATOM 0 HG23 VAL A 43 43.993 38.679 34.469 1.00 0.00 H new ATOM 714 N GLN A 44 39.380 38.272 35.549 1.00 0.00 N ATOM 715 CA GLN A 44 37.965 38.238 35.974 1.00 0.00 C ATOM 716 C GLN A 44 37.165 37.179 35.206 1.00 0.00 C ATOM 717 O GLN A 44 36.271 36.535 35.760 1.00 0.00 O ATOM 718 CB GLN A 44 37.254 39.614 35.867 1.00 0.00 C ATOM 719 CG GLN A 44 38.076 40.870 35.507 1.00 0.00 C ATOM 720 CD GLN A 44 38.627 40.927 34.082 1.00 0.00 C ATOM 721 OE1 GLN A 44 39.547 41.678 33.777 1.00 0.00 O ATOM 722 NE2 GLN A 44 38.170 40.105 33.169 1.00 0.00 N ATOM 0 H GLN A 44 39.645 39.132 35.069 1.00 0.00 H new ATOM 0 HA GLN A 44 37.992 37.969 37.030 1.00 0.00 H new ATOM 0 HB2 GLN A 44 36.464 39.516 35.122 1.00 0.00 H new ATOM 0 HB3 GLN A 44 36.768 39.805 36.824 1.00 0.00 H new ATOM 0 HG2 GLN A 44 37.450 41.748 35.668 1.00 0.00 H new ATOM 0 HG3 GLN A 44 38.913 40.943 36.202 1.00 0.00 H new ATOM 0 HE21 GLN A 44 37.405 39.468 33.393 1.00 0.00 H new ATOM 0 HE22 GLN A 44 38.579 40.102 32.235 1.00 0.00 H new ATOM 731 N ILE A 45 37.471 36.979 33.922 1.00 0.00 N ATOM 732 CA ILE A 45 36.751 36.027 33.073 1.00 0.00 C ATOM 733 C ILE A 45 37.065 34.578 33.459 1.00 0.00 C ATOM 734 O ILE A 45 36.148 33.765 33.458 1.00 0.00 O ATOM 735 CB ILE A 45 36.979 36.367 31.583 1.00 0.00 C ATOM 736 CG1 ILE A 45 36.196 37.659 31.227 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.528 35.225 30.658 1.00 0.00 C ATOM 738 CD1 ILE A 45 36.764 38.515 30.095 1.00 0.00 C ATOM 0 H ILE A 45 38.224 37.472 33.442 1.00 0.00 H new ATOM 0 HA ILE A 45 35.678 36.123 33.242 1.00 0.00 H new ATOM 0 HB ILE A 45 38.048 36.515 31.432 1.00 0.00 H new ATOM 0 HG12 ILE A 45 35.177 37.377 30.962 1.00 0.00 H new ATOM 0 HG13 ILE A 45 36.134 38.277 32.123 1.00 0.00 H new ATOM 0 HG21 ILE A 45 36.706 35.506 29.620 1.00 0.00 H new ATOM 0 HG22 ILE A 45 37.093 34.323 30.892 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.465 35.036 30.805 1.00 0.00 H new ATOM 0 HD11 ILE A 45 36.128 39.387 29.944 1.00 0.00 H new ATOM 0 HD12 ILE A 45 37.771 38.841 30.356 1.00 0.00 H new ATOM 0 HD13 ILE A 45 36.799 37.928 29.177 1.00 0.00 H new ATOM 750 N ARG A 46 38.281 34.256 33.916 1.00 0.00 N ATOM 751 CA ARG A 46 38.651 32.891 34.373 1.00 0.00 C ATOM 752 C ARG A 46 37.754 32.400 35.519 1.00 0.00 C ATOM 753 O ARG A 46 37.402 31.223 35.571 1.00 0.00 O ATOM 754 CB ARG A 46 40.116 32.874 34.869 1.00 0.00 C ATOM 755 CG ARG A 46 41.168 32.732 33.757 1.00 0.00 C ATOM 756 CD ARG A 46 41.834 31.345 33.740 1.00 0.00 C ATOM 757 NE ARG A 46 42.798 31.159 34.844 1.00 0.00 N ATOM 758 CZ ARG A 46 43.159 30.011 35.393 1.00 0.00 C ATOM 759 NH1 ARG A 46 42.579 28.878 35.134 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 44.137 29.944 36.245 1.00 0.00 N ATOM 0 H ARG A 46 39.045 34.929 33.983 1.00 0.00 H new ATOM 0 HA ARG A 46 38.522 32.228 33.517 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.310 33.795 35.419 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.238 32.051 35.573 1.00 0.00 H new ATOM 0 HG2 ARG A 46 40.697 32.915 32.792 1.00 0.00 H new ATOM 0 HG3 ARG A 46 41.934 33.496 33.888 1.00 0.00 H new ATOM 0 HD2 ARG A 46 41.064 30.576 33.803 1.00 0.00 H new ATOM 0 HD3 ARG A 46 42.347 31.205 32.788 1.00 0.00 H new ATOM 0 HE ARG A 46 43.230 32.003 35.222 1.00 0.00 H new ATOM 0 HH11 ARG A 46 41.801 28.842 34.476 1.00 0.00 H new ATOM 0 HH12 ARG A 46 42.902 28.024 35.589 1.00 0.00 H new ATOM 0 HH21 ARG A 46 44.646 30.789 36.505 1.00 0.00 H new ATOM 0 HH22 ARG A 46 44.396 29.046 36.654 1.00 0.00 H new ATOM 774 N SER A 47 37.382 33.317 36.416 1.00 0.00 N ATOM 775 CA SER A 47 36.537 33.098 37.593 1.00 0.00 C ATOM 776 C SER A 47 35.089 32.790 37.209 1.00 0.00 C ATOM 777 O SER A 47 34.528 31.786 37.655 1.00 0.00 O ATOM 778 CB SER A 47 36.615 34.351 38.484 1.00 0.00 C ATOM 779 OG SER A 47 35.813 34.254 39.646 1.00 0.00 O ATOM 0 H SER A 47 37.680 34.289 36.335 1.00 0.00 H new ATOM 0 HA SER A 47 36.902 32.227 38.137 1.00 0.00 H new ATOM 0 HB2 SER A 47 37.651 34.517 38.777 1.00 0.00 H new ATOM 0 HB3 SER A 47 36.304 35.221 37.906 1.00 0.00 H new ATOM 0 HG SER A 47 35.902 35.075 40.174 1.00 0.00 H new ATOM 785 N HIS A 48 34.473 33.623 36.365 1.00 0.00 N ATOM 786 CA HIS A 48 33.066 33.449 35.977 1.00 0.00 C ATOM 787 C HIS A 48 32.887 32.400 34.872 1.00 0.00 C ATOM 788 O HIS A 48 31.902 31.667 34.861 1.00 0.00 O ATOM 789 CB HIS A 48 32.455 34.799 35.582 1.00 0.00 C ATOM 790 CG HIS A 48 31.121 35.074 36.245 1.00 0.00 C ATOM 791 ND1 HIS A 48 30.043 34.190 36.378 1.00 0.00 N ATOM 792 CD2 HIS A 48 30.769 36.264 36.805 1.00 0.00 C ATOM 793 CE1 HIS A 48 29.080 34.879 37.015 1.00 0.00 C ATOM 794 NE2 HIS A 48 29.489 36.127 37.275 1.00 0.00 N ATOM 0 H HIS A 48 34.927 34.429 35.935 1.00 0.00 H new ATOM 0 HA HIS A 48 32.529 33.066 36.845 1.00 0.00 H new ATOM 0 HB2 HIS A 48 33.153 35.595 35.843 1.00 0.00 H new ATOM 0 HB3 HIS A 48 32.327 34.829 34.500 1.00 0.00 H new ATOM 0 HD2 HIS A 48 31.383 37.150 36.867 1.00 0.00 H new ATOM 0 HE1 HIS A 48 28.112 34.481 37.280 1.00 0.00 H new ATOM 0 HE2 HIS A 48 28.943 36.851 37.742 1.00 0.00 H new ATOM 802 N ALA A 49 33.869 32.242 33.980 1.00 0.00 N ATOM 803 CA ALA A 49 33.805 31.257 32.899 1.00 0.00 C ATOM 804 C ALA A 49 33.923 29.791 33.353 1.00 0.00 C ATOM 805 O ALA A 49 33.793 28.872 32.565 1.00 0.00 O ATOM 806 CB ALA A 49 34.826 31.578 31.824 1.00 0.00 C ATOM 0 H ALA A 49 34.728 32.792 33.987 1.00 0.00 H new ATOM 0 HA ALA A 49 32.799 31.343 32.487 1.00 0.00 H new ATOM 0 HB1 ALA A 49 34.763 30.835 31.029 1.00 0.00 H new ATOM 0 HB2 ALA A 49 34.623 32.567 31.413 1.00 0.00 H new ATOM 0 HB3 ALA A 49 35.826 31.563 32.256 1.00 0.00 H new ATOM 812 N GLN A 50 34.191 29.551 34.624 1.00 0.00 N ATOM 813 CA GLN A 50 34.023 28.246 35.273 1.00 0.00 C ATOM 814 C GLN A 50 32.584 28.084 35.807 1.00 0.00 C ATOM 815 O GLN A 50 32.030 26.987 35.775 1.00 0.00 O ATOM 816 CB GLN A 50 35.060 28.096 36.398 1.00 0.00 C ATOM 817 CG GLN A 50 36.419 27.584 35.891 1.00 0.00 C ATOM 818 CD GLN A 50 36.482 26.078 35.593 1.00 0.00 C ATOM 819 OE1 GLN A 50 35.636 25.484 34.933 1.00 0.00 O ATOM 820 NE2 GLN A 50 37.522 25.400 36.028 1.00 0.00 N ATOM 0 H GLN A 50 34.541 30.271 35.256 1.00 0.00 H new ATOM 0 HA GLN A 50 34.188 27.455 34.541 1.00 0.00 H new ATOM 0 HB2 GLN A 50 35.200 29.060 36.888 1.00 0.00 H new ATOM 0 HB3 GLN A 50 34.676 27.408 37.151 1.00 0.00 H new ATOM 0 HG2 GLN A 50 36.679 28.129 34.983 1.00 0.00 H new ATOM 0 HG3 GLN A 50 37.179 27.823 36.635 1.00 0.00 H new ATOM 0 HE21 GLN A 50 38.241 25.868 36.579 1.00 0.00 H new ATOM 0 HE22 GLN A 50 37.609 24.407 35.814 1.00 0.00 H new ATOM 829 N LYS A 51 31.933 29.175 36.246 1.00 0.00 N ATOM 830 CA LYS A 51 30.582 29.137 36.834 1.00 0.00 C ATOM 831 C LYS A 51 29.477 28.765 35.850 1.00 0.00 C ATOM 832 O LYS A 51 28.566 28.051 36.266 1.00 0.00 O ATOM 833 CB LYS A 51 30.217 30.481 37.482 1.00 0.00 C ATOM 834 CG LYS A 51 31.016 30.859 38.733 1.00 0.00 C ATOM 835 CD LYS A 51 30.816 29.844 39.868 1.00 0.00 C ATOM 836 CE LYS A 51 31.062 30.543 41.203 1.00 0.00 C ATOM 837 NZ LYS A 51 30.961 29.613 42.351 1.00 0.00 N1+ ATOM 0 H LYS A 51 32.331 30.113 36.203 1.00 0.00 H new ATOM 0 HA LYS A 51 30.636 28.347 37.583 1.00 0.00 H new ATOM 0 HB2 LYS A 51 30.348 31.268 36.739 1.00 0.00 H new ATOM 0 HB3 LYS A 51 29.159 30.461 37.742 1.00 0.00 H new ATOM 0 HG2 LYS A 51 32.075 30.920 38.483 1.00 0.00 H new ATOM 0 HG3 LYS A 51 30.711 31.849 39.073 1.00 0.00 H new ATOM 0 HD2 LYS A 51 29.806 29.437 39.836 1.00 0.00 H new ATOM 0 HD3 LYS A 51 31.502 29.005 39.749 1.00 0.00 H new ATOM 0 HE2 LYS A 51 32.052 31.000 41.194 1.00 0.00 H new ATOM 0 HE3 LYS A 51 30.339 31.350 41.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 31.135 30.132 43.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 30.009 29.196 42.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 31.668 28.857 42.249 1.00 0.00 H new ATOM 851 N TYR A 52 29.554 29.161 34.570 1.00 0.00 N ATOM 852 CA TYR A 52 28.540 28.719 33.599 1.00 0.00 C ATOM 853 C TYR A 52 28.439 27.174 33.569 1.00 0.00 C ATOM 854 O TYR A 52 27.342 26.619 33.549 1.00 0.00 O ATOM 855 CB TYR A 52 28.820 29.291 32.197 1.00 0.00 C ATOM 856 CG TYR A 52 29.676 28.406 31.316 1.00 0.00 C ATOM 857 CD1 TYR A 52 29.094 27.371 30.562 1.00 0.00 C ATOM 858 CD2 TYR A 52 31.073 28.546 31.347 1.00 0.00 C ATOM 859 CE1 TYR A 52 29.916 26.460 29.870 1.00 0.00 C ATOM 860 CE2 TYR A 52 31.893 27.651 30.642 1.00 0.00 C ATOM 861 CZ TYR A 52 31.319 26.594 29.897 1.00 0.00 C ATOM 862 OH TYR A 52 32.101 25.708 29.218 1.00 0.00 O ATOM 0 H TYR A 52 30.282 29.767 34.191 1.00 0.00 H new ATOM 0 HA TYR A 52 27.575 29.109 33.923 1.00 0.00 H new ATOM 0 HB2 TYR A 52 27.869 29.470 31.695 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.311 30.258 32.305 1.00 0.00 H new ATOM 0 HD1 TYR A 52 28.019 27.275 30.514 1.00 0.00 H new ATOM 0 HD2 TYR A 52 31.519 29.347 31.917 1.00 0.00 H new ATOM 0 HE1 TYR A 52 29.467 25.651 29.313 1.00 0.00 H new ATOM 0 HE2 TYR A 52 32.966 27.770 30.668 1.00 0.00 H new ATOM 0 HH TYR A 52 33.044 25.944 29.340 1.00 0.00 H new ATOM 872 N PHE A 53 29.582 26.471 33.616 1.00 0.00 N ATOM 873 CA PHE A 53 29.663 25.016 33.468 1.00 0.00 C ATOM 874 C PHE A 53 29.050 24.265 34.662 1.00 0.00 C ATOM 875 O PHE A 53 28.504 23.175 34.490 1.00 0.00 O ATOM 876 CB PHE A 53 31.138 24.627 33.293 1.00 0.00 C ATOM 877 CG PHE A 53 31.350 23.170 32.909 1.00 0.00 C ATOM 878 CD1 PHE A 53 31.435 22.806 31.551 1.00 0.00 C ATOM 879 CD2 PHE A 53 31.450 22.173 33.899 1.00 0.00 C ATOM 880 CE1 PHE A 53 31.628 21.462 31.184 1.00 0.00 C ATOM 881 CE2 PHE A 53 31.618 20.825 33.533 1.00 0.00 C ATOM 882 CZ PHE A 53 31.715 20.470 32.176 1.00 0.00 C ATOM 0 H PHE A 53 30.491 26.910 33.761 1.00 0.00 H new ATOM 0 HA PHE A 53 29.082 24.727 32.592 1.00 0.00 H new ATOM 0 HB2 PHE A 53 31.583 25.263 32.527 1.00 0.00 H new ATOM 0 HB3 PHE A 53 31.670 24.828 34.223 1.00 0.00 H new ATOM 0 HD1 PHE A 53 31.351 23.564 30.786 1.00 0.00 H new ATOM 0 HD2 PHE A 53 31.398 22.444 34.943 1.00 0.00 H new ATOM 0 HE1 PHE A 53 31.709 21.193 30.141 1.00 0.00 H new ATOM 0 HE2 PHE A 53 31.673 20.062 34.295 1.00 0.00 H new ATOM 0 HZ PHE A 53 31.856 19.436 31.896 1.00 0.00 H new