USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=5 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 Set 1.1: A 47 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.00249 USER MOD Single : A 16 HIS : no HD1:sc= -0.0111 X(o=-0.011,f=-0.28) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0282) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -3.06! C(o=-3.1!,f=-2.7!) USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 GLN : amide:sc= 0.866 K(o=0.87,f=-4.9!) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N THR A 12 29.185 42.887 35.990 1.00 0.00 N ATOM 185 CA THR A 12 27.838 43.256 36.472 1.00 0.00 C ATOM 186 C THR A 12 26.864 42.092 36.272 1.00 0.00 C ATOM 187 O THR A 12 27.126 41.188 35.471 1.00 0.00 O ATOM 188 CB THR A 12 27.254 44.526 35.813 1.00 0.00 C ATOM 189 OG1 THR A 12 26.531 44.244 34.632 1.00 0.00 O ATOM 190 CG2 THR A 12 28.299 45.571 35.448 1.00 0.00 C ATOM 0 HA THR A 12 27.961 43.482 37.531 1.00 0.00 H new ATOM 0 HB THR A 12 26.596 44.925 36.585 1.00 0.00 H new ATOM 0 HG1 THR A 12 26.182 45.078 34.255 1.00 0.00 H new ATOM 0 HG21 THR A 12 27.809 46.431 34.991 1.00 0.00 H new ATOM 0 HG22 THR A 12 28.825 45.889 36.348 1.00 0.00 H new ATOM 0 HG23 THR A 12 29.012 45.142 34.743 1.00 0.00 H new ATOM 198 N ASP A 13 25.707 42.154 36.936 1.00 0.00 N ATOM 199 CA ASP A 13 24.662 41.121 36.942 1.00 0.00 C ATOM 200 C ASP A 13 24.069 40.764 35.559 1.00 0.00 C ATOM 201 O ASP A 13 23.398 39.735 35.444 1.00 0.00 O ATOM 202 CB ASP A 13 23.547 41.523 37.925 1.00 0.00 C ATOM 203 CG ASP A 13 22.668 42.712 37.503 1.00 0.00 C ATOM 204 OD1 ASP A 13 21.636 42.942 38.167 1.00 0.00 O ATOM 205 OD2 ASP A 13 22.918 43.395 36.481 1.00 0.00 O1- ATOM 0 H ASP A 13 25.460 42.960 37.510 1.00 0.00 H new ATOM 0 HA ASP A 13 25.157 40.206 37.267 1.00 0.00 H new ATOM 0 HB2 ASP A 13 22.902 40.659 38.084 1.00 0.00 H new ATOM 0 HB3 ASP A 13 24.005 41.759 38.885 1.00 0.00 H new ATOM 210 N ALA A 14 24.343 41.567 34.526 1.00 0.00 N ATOM 211 CA ALA A 14 23.987 41.330 33.125 1.00 0.00 C ATOM 212 C ALA A 14 25.151 41.592 32.139 1.00 0.00 C ATOM 213 O ALA A 14 24.968 41.497 30.925 1.00 0.00 O ATOM 214 CB ALA A 14 22.746 42.167 32.798 1.00 0.00 C ATOM 0 H ALA A 14 24.845 42.446 34.652 1.00 0.00 H new ATOM 0 HA ALA A 14 23.764 40.271 32.997 1.00 0.00 H new ATOM 0 HB1 ALA A 14 22.462 42.006 31.758 1.00 0.00 H new ATOM 0 HB2 ALA A 14 21.924 41.869 33.449 1.00 0.00 H new ATOM 0 HB3 ALA A 14 22.968 43.223 32.954 1.00 0.00 H new ATOM 220 N GLU A 15 26.362 41.890 32.630 1.00 0.00 N ATOM 221 CA GLU A 15 27.572 41.936 31.787 1.00 0.00 C ATOM 222 C GLU A 15 28.142 40.524 31.610 1.00 0.00 C ATOM 223 O GLU A 15 28.682 40.197 30.554 1.00 0.00 O ATOM 224 CB GLU A 15 28.624 42.889 32.380 1.00 0.00 C ATOM 225 CG GLU A 15 29.845 43.110 31.462 1.00 0.00 C ATOM 226 CD GLU A 15 30.090 44.595 31.162 1.00 0.00 C ATOM 227 OE1 GLU A 15 31.185 45.114 31.490 1.00 0.00 O ATOM 228 OE2 GLU A 15 29.193 45.254 30.577 1.00 0.00 O1- ATOM 0 H GLU A 15 26.533 42.104 33.612 1.00 0.00 H new ATOM 0 HA GLU A 15 27.297 42.324 30.806 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.155 43.851 32.585 1.00 0.00 H new ATOM 0 HB3 GLU A 15 28.966 42.491 33.335 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.732 42.686 31.933 1.00 0.00 H new ATOM 0 HG3 GLU A 15 29.694 42.573 30.526 1.00 0.00 H new ATOM 235 N HIS A 16 27.949 39.645 32.603 1.00 0.00 N ATOM 236 CA HIS A 16 28.309 38.228 32.490 1.00 0.00 C ATOM 237 C HIS A 16 27.643 37.582 31.260 1.00 0.00 C ATOM 238 O HIS A 16 28.264 36.791 30.556 1.00 0.00 O ATOM 239 CB HIS A 16 27.962 37.498 33.806 1.00 0.00 C ATOM 240 CG HIS A 16 26.657 36.739 33.764 1.00 0.00 C ATOM 241 ND1 HIS A 16 25.397 37.337 33.764 1.00 0.00 N ATOM 242 CD2 HIS A 16 26.514 35.402 33.519 1.00 0.00 C ATOM 243 CE1 HIS A 16 24.529 36.349 33.494 1.00 0.00 C ATOM 244 NE2 HIS A 16 25.165 35.179 33.367 1.00 0.00 N ATOM 0 H HIS A 16 27.540 39.896 33.503 1.00 0.00 H new ATOM 0 HA HIS A 16 29.384 38.139 32.334 1.00 0.00 H new ATOM 0 HB2 HIS A 16 28.767 36.803 34.047 1.00 0.00 H new ATOM 0 HB3 HIS A 16 27.919 38.228 34.614 1.00 0.00 H new ATOM 0 HD2 HIS A 16 27.303 34.667 33.457 1.00 0.00 H new ATOM 0 HE1 HIS A 16 23.462 36.481 33.393 1.00 0.00 H new ATOM 0 HE2 HIS A 16 24.725 34.276 33.188 1.00 0.00 H new ATOM 252 N ALA A 17 26.427 38.019 30.922 1.00 0.00 N ATOM 253 CA ALA A 17 25.679 37.589 29.745 1.00 0.00 C ATOM 254 C ALA A 17 26.374 37.905 28.401 1.00 0.00 C ATOM 255 O ALA A 17 25.935 37.388 27.373 1.00 0.00 O ATOM 256 CB ALA A 17 24.286 38.220 29.819 1.00 0.00 C ATOM 0 H ALA A 17 25.922 38.706 31.482 1.00 0.00 H new ATOM 0 HA ALA A 17 25.616 36.501 29.762 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.702 37.916 28.950 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.784 37.888 30.728 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.379 39.306 29.832 1.00 0.00 H new ATOM 262 N LYS A 18 27.440 38.725 28.379 1.00 0.00 N ATOM 263 CA LYS A 18 28.339 38.922 27.229 1.00 0.00 C ATOM 264 C LYS A 18 29.403 37.818 27.173 1.00 0.00 C ATOM 265 O LYS A 18 29.661 37.244 26.121 1.00 0.00 O ATOM 266 CB LYS A 18 29.034 40.299 27.324 1.00 0.00 C ATOM 267 CG LYS A 18 28.118 41.531 27.426 1.00 0.00 C ATOM 268 CD LYS A 18 27.299 41.745 26.150 1.00 0.00 C ATOM 269 CE LYS A 18 26.601 43.112 26.192 1.00 0.00 C ATOM 270 NZ LYS A 18 25.960 43.441 24.899 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.708 39.287 29.187 1.00 0.00 H new ATOM 0 HA LYS A 18 27.738 38.879 26.321 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.690 40.290 28.195 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.670 40.420 26.447 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.443 41.412 28.274 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.722 42.417 27.622 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.950 41.687 25.277 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.557 40.953 26.048 1.00 0.00 H new ATOM 0 HE2 LYS A 18 25.849 43.112 26.981 1.00 0.00 H new ATOM 0 HE3 LYS A 18 27.328 43.884 26.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 25.499 44.371 24.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 26.681 43.466 24.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 25.248 42.718 24.670 1.00 0.00 H new ATOM 284 N PHE A 19 29.987 37.458 28.318 1.00 0.00 N ATOM 285 CA PHE A 19 30.921 36.318 28.445 1.00 0.00 C ATOM 286 C PHE A 19 30.276 35.019 27.950 1.00 0.00 C ATOM 287 O PHE A 19 30.924 34.226 27.267 1.00 0.00 O ATOM 288 CB PHE A 19 31.477 36.239 29.894 1.00 0.00 C ATOM 289 CG PHE A 19 31.106 35.050 30.782 1.00 0.00 C ATOM 290 CD1 PHE A 19 31.374 33.722 30.400 1.00 0.00 C ATOM 291 CD2 PHE A 19 30.512 35.273 32.040 1.00 0.00 C ATOM 292 CE1 PHE A 19 30.897 32.648 31.162 1.00 0.00 C ATOM 293 CE2 PHE A 19 30.064 34.201 32.828 1.00 0.00 C ATOM 294 CZ PHE A 19 30.211 32.890 32.358 1.00 0.00 C ATOM 0 H PHE A 19 29.828 37.950 29.197 1.00 0.00 H new ATOM 0 HA PHE A 19 31.782 36.476 27.796 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.565 36.270 29.828 1.00 0.00 H new ATOM 0 HB3 PHE A 19 31.163 37.144 30.413 1.00 0.00 H new ATOM 0 HD1 PHE A 19 31.954 33.529 29.510 1.00 0.00 H new ATOM 0 HD2 PHE A 19 30.400 36.284 32.404 1.00 0.00 H new ATOM 0 HE1 PHE A 19 31.058 31.634 30.827 1.00 0.00 H new ATOM 0 HE2 PHE A 19 29.609 34.386 33.790 1.00 0.00 H new ATOM 0 HZ PHE A 19 29.795 32.066 32.918 1.00 0.00 H new ATOM 304 N VAL A 20 28.976 34.870 28.212 1.00 0.00 N ATOM 305 CA VAL A 20 28.150 33.711 27.834 1.00 0.00 C ATOM 306 C VAL A 20 27.975 33.577 26.305 1.00 0.00 C ATOM 307 O VAL A 20 27.583 32.520 25.812 1.00 0.00 O ATOM 308 CB VAL A 20 26.824 33.770 28.630 1.00 0.00 C ATOM 309 CG1 VAL A 20 25.772 32.732 28.232 1.00 0.00 C ATOM 310 CG2 VAL A 20 27.092 33.552 30.129 1.00 0.00 C ATOM 0 H VAL A 20 28.444 35.581 28.714 1.00 0.00 H new ATOM 0 HA VAL A 20 28.661 32.788 28.107 1.00 0.00 H new ATOM 0 HB VAL A 20 26.428 34.759 28.399 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.883 32.860 28.850 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.508 32.866 27.183 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.175 31.730 28.380 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.151 33.596 30.677 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.553 32.576 30.278 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.762 34.330 30.496 1.00 0.00 H new ATOM 320 N GLU A 21 28.332 34.603 25.523 1.00 0.00 N ATOM 321 CA GLU A 21 28.314 34.573 24.055 1.00 0.00 C ATOM 322 C GLU A 21 29.617 34.047 23.480 1.00 0.00 C ATOM 323 O GLU A 21 29.596 33.138 22.655 1.00 0.00 O ATOM 324 CB GLU A 21 28.066 35.975 23.473 1.00 0.00 C ATOM 325 CG GLU A 21 26.889 36.692 24.122 1.00 0.00 C ATOM 326 CD GLU A 21 25.552 36.009 23.793 1.00 0.00 C ATOM 327 OE1 GLU A 21 25.165 35.053 24.507 1.00 0.00 O ATOM 328 OE2 GLU A 21 24.880 36.409 22.813 1.00 0.00 O1- ATOM 0 H GLU A 21 28.648 35.496 25.901 1.00 0.00 H new ATOM 0 HA GLU A 21 27.501 33.902 23.777 1.00 0.00 H new ATOM 0 HB2 GLU A 21 28.965 36.578 23.599 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.886 35.890 22.401 1.00 0.00 H new ATOM 0 HG2 GLU A 21 27.029 36.715 25.203 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.862 37.727 23.782 1.00 0.00 H new ATOM 335 N GLY A 22 30.761 34.552 23.953 1.00 0.00 N ATOM 336 CA GLY A 22 32.076 34.078 23.524 1.00 0.00 C ATOM 337 C GLY A 22 32.282 32.566 23.711 1.00 0.00 C ATOM 338 O GLY A 22 33.127 31.988 23.029 1.00 0.00 O ATOM 0 H GLY A 22 30.799 35.301 24.644 1.00 0.00 H new ATOM 0 HA2 GLY A 22 32.216 34.327 22.472 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.844 34.612 24.083 1.00 0.00 H new ATOM 342 N LEU A 23 31.470 31.898 24.542 1.00 0.00 N ATOM 343 CA LEU A 23 31.486 30.429 24.651 1.00 0.00 C ATOM 344 C LEU A 23 31.041 29.767 23.333 1.00 0.00 C ATOM 345 O LEU A 23 31.638 28.789 22.887 1.00 0.00 O ATOM 346 CB LEU A 23 30.622 29.925 25.832 1.00 0.00 C ATOM 347 CG LEU A 23 30.578 30.808 27.089 1.00 0.00 C ATOM 348 CD1 LEU A 23 29.767 30.158 28.202 1.00 0.00 C ATOM 349 CD2 LEU A 23 31.981 31.032 27.623 1.00 0.00 C ATOM 0 H LEU A 23 30.790 32.352 25.152 1.00 0.00 H new ATOM 0 HA LEU A 23 32.517 30.138 24.851 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.601 29.794 25.474 1.00 0.00 H new ATOM 0 HB3 LEU A 23 30.986 28.940 26.122 1.00 0.00 H new ATOM 0 HG LEU A 23 30.114 31.750 26.797 1.00 0.00 H new ATOM 0 HD11 LEU A 23 29.758 30.811 29.075 1.00 0.00 H new ATOM 0 HD12 LEU A 23 28.745 29.995 27.860 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.217 29.202 28.469 1.00 0.00 H new ATOM 0 HD21 LEU A 23 31.936 31.659 28.513 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.431 30.072 27.877 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.585 31.526 26.862 1.00 0.00 H new ATOM 361 N ALA A 24 30.038 30.340 22.665 1.00 0.00 N ATOM 362 CA ALA A 24 29.534 29.904 21.365 1.00 0.00 C ATOM 363 C ALA A 24 30.463 30.287 20.191 1.00 0.00 C ATOM 364 O ALA A 24 30.478 29.600 19.166 1.00 0.00 O ATOM 365 CB ALA A 24 28.133 30.510 21.199 1.00 0.00 C ATOM 0 H ALA A 24 29.537 31.150 23.030 1.00 0.00 H new ATOM 0 HA ALA A 24 29.495 28.815 21.339 1.00 0.00 H new ATOM 0 HB1 ALA A 24 27.718 30.208 20.237 1.00 0.00 H new ATOM 0 HB2 ALA A 24 27.486 30.155 22.001 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.200 31.597 21.241 1.00 0.00 H new ATOM 371 N LEU A 25 31.233 31.376 20.323 1.00 0.00 N ATOM 372 CA LEU A 25 32.132 31.895 19.278 1.00 0.00 C ATOM 373 C LEU A 25 33.484 31.181 19.311 1.00 0.00 C ATOM 374 O LEU A 25 33.871 30.499 18.366 1.00 0.00 O ATOM 375 CB LEU A 25 32.335 33.426 19.414 1.00 0.00 C ATOM 376 CG LEU A 25 31.057 34.229 19.681 1.00 0.00 C ATOM 377 CD1 LEU A 25 31.358 35.716 19.870 1.00 0.00 C ATOM 378 CD2 LEU A 25 30.031 34.058 18.566 1.00 0.00 C ATOM 0 H LEU A 25 31.250 31.934 21.177 1.00 0.00 H new ATOM 0 HA LEU A 25 31.657 31.697 18.317 1.00 0.00 H new ATOM 0 HB2 LEU A 25 33.039 33.613 20.225 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.796 33.799 18.499 1.00 0.00 H new ATOM 0 HG LEU A 25 30.635 33.832 20.604 1.00 0.00 H new ATOM 0 HD11 LEU A 25 30.429 36.254 20.057 1.00 0.00 H new ATOM 0 HD12 LEU A 25 32.030 35.846 20.718 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.830 36.109 18.969 1.00 0.00 H new ATOM 0 HD21 LEU A 25 29.142 34.644 18.797 1.00 0.00 H new ATOM 0 HD22 LEU A 25 30.457 34.401 17.623 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.760 33.006 18.480 1.00 0.00 H new ATOM 390 N PHE A 26 34.194 31.333 20.426 1.00 0.00 N ATOM 391 CA PHE A 26 35.587 30.908 20.577 1.00 0.00 C ATOM 392 C PHE A 26 35.739 29.451 21.038 1.00 0.00 C ATOM 393 O PHE A 26 36.774 28.836 20.770 1.00 0.00 O ATOM 394 CB PHE A 26 36.281 31.832 21.582 1.00 0.00 C ATOM 395 CG PHE A 26 35.978 33.313 21.423 1.00 0.00 C ATOM 396 CD1 PHE A 26 35.392 34.007 22.494 1.00 0.00 C ATOM 397 CD2 PHE A 26 36.266 34.000 20.226 1.00 0.00 C ATOM 398 CE1 PHE A 26 35.079 35.370 22.377 1.00 0.00 C ATOM 399 CE2 PHE A 26 35.989 35.378 20.125 1.00 0.00 C ATOM 400 CZ PHE A 26 35.389 36.060 21.198 1.00 0.00 C ATOM 0 H PHE A 26 33.811 31.763 21.268 1.00 0.00 H new ATOM 0 HA PHE A 26 36.048 30.972 19.591 1.00 0.00 H new ATOM 0 HB2 PHE A 26 35.995 31.526 22.588 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.358 31.688 21.499 1.00 0.00 H new ATOM 0 HD1 PHE A 26 35.180 33.487 23.416 1.00 0.00 H new ATOM 0 HD2 PHE A 26 36.698 33.472 19.389 1.00 0.00 H new ATOM 0 HE1 PHE A 26 34.599 35.887 23.195 1.00 0.00 H new ATOM 0 HE2 PHE A 26 36.239 35.912 19.220 1.00 0.00 H new ATOM 0 HZ PHE A 26 35.168 37.114 21.113 1.00 0.00 H new ATOM 410 N HIS A 27 34.711 28.932 21.723 1.00 0.00 N ATOM 411 CA HIS A 27 34.644 27.592 22.333 1.00 0.00 C ATOM 412 C HIS A 27 35.770 27.302 23.348 1.00 0.00 C ATOM 413 O HIS A 27 36.821 26.757 23.006 1.00 0.00 O ATOM 414 CB HIS A 27 34.497 26.525 21.231 1.00 0.00 C ATOM 415 CG HIS A 27 34.086 25.172 21.756 1.00 0.00 C ATOM 416 ND1 HIS A 27 32.836 24.863 22.304 1.00 0.00 N ATOM 417 CD2 HIS A 27 34.856 24.047 21.756 1.00 0.00 C ATOM 418 CE1 HIS A 27 32.896 23.561 22.639 1.00 0.00 C ATOM 419 NE2 HIS A 27 34.094 23.046 22.315 1.00 0.00 N ATOM 0 H HIS A 27 33.854 29.464 21.876 1.00 0.00 H new ATOM 0 HA HIS A 27 33.749 27.554 22.954 1.00 0.00 H new ATOM 0 HB2 HIS A 27 33.759 26.864 20.504 1.00 0.00 H new ATOM 0 HB3 HIS A 27 35.445 26.428 20.701 1.00 0.00 H new ATOM 0 HD2 HIS A 27 35.868 23.958 21.389 1.00 0.00 H new ATOM 0 HE1 HIS A 27 32.093 23.007 23.103 1.00 0.00 H new ATOM 0 HE2 HIS A 27 34.388 22.080 22.458 1.00 0.00 H new ATOM 427 N LYS A 28 35.526 27.658 24.620 1.00 0.00 N ATOM 428 CA LYS A 28 36.397 27.417 25.795 1.00 0.00 C ATOM 429 C LYS A 28 37.778 28.055 25.621 1.00 0.00 C ATOM 430 O LYS A 28 38.799 27.375 25.564 1.00 0.00 O ATOM 431 CB LYS A 28 36.398 25.905 26.137 1.00 0.00 C ATOM 432 CG LYS A 28 36.742 25.521 27.593 1.00 0.00 C ATOM 433 CD LYS A 28 38.219 25.668 27.997 1.00 0.00 C ATOM 434 CE LYS A 28 38.487 24.971 29.338 1.00 0.00 C ATOM 435 NZ LYS A 28 39.936 24.901 29.648 1.00 0.00 N1+ ATOM 0 H LYS A 28 34.670 28.149 24.876 1.00 0.00 H new ATOM 0 HA LYS A 28 35.994 27.924 26.672 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.412 25.503 25.904 1.00 0.00 H new ATOM 0 HB3 LYS A 28 37.109 25.408 25.477 1.00 0.00 H new ATOM 0 HG2 LYS A 28 36.140 26.136 28.262 1.00 0.00 H new ATOM 0 HG3 LYS A 28 36.443 24.486 27.755 1.00 0.00 H new ATOM 0 HD2 LYS A 28 38.857 25.239 27.224 1.00 0.00 H new ATOM 0 HD3 LYS A 28 38.477 26.724 28.073 1.00 0.00 H new ATOM 0 HE2 LYS A 28 37.971 25.507 30.135 1.00 0.00 H new ATOM 0 HE3 LYS A 28 38.073 23.963 29.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 40.073 24.423 30.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 40.425 24.367 28.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 40.327 25.863 29.699 1.00 0.00 H new ATOM 449 N ASP A 29 37.814 29.381 25.488 1.00 0.00 N ATOM 450 CA ASP A 29 39.043 30.141 25.259 1.00 0.00 C ATOM 451 C ASP A 29 38.892 31.564 25.818 1.00 0.00 C ATOM 452 O ASP A 29 38.465 32.509 25.148 1.00 0.00 O ATOM 453 CB ASP A 29 39.438 30.109 23.768 1.00 0.00 C ATOM 454 CG ASP A 29 40.931 30.382 23.548 1.00 0.00 C ATOM 455 OD1 ASP A 29 41.382 30.384 22.380 1.00 0.00 O ATOM 456 OD2 ASP A 29 41.685 30.542 24.538 1.00 0.00 O1- ATOM 0 H ASP A 29 36.979 29.965 25.537 1.00 0.00 H new ATOM 0 HA ASP A 29 39.868 29.674 25.798 1.00 0.00 H new ATOM 0 HB2 ASP A 29 39.185 29.135 23.350 1.00 0.00 H new ATOM 0 HB3 ASP A 29 38.853 30.851 23.225 1.00 0.00 H new ATOM 461 N TRP A 30 39.198 31.718 27.102 1.00 0.00 N ATOM 462 CA TRP A 30 39.037 32.960 27.852 1.00 0.00 C ATOM 463 C TRP A 30 39.960 34.052 27.301 1.00 0.00 C ATOM 464 O TRP A 30 39.578 35.224 27.241 1.00 0.00 O ATOM 465 CB TRP A 30 39.317 32.701 29.341 1.00 0.00 C ATOM 466 CG TRP A 30 38.954 31.354 29.880 1.00 0.00 C ATOM 467 CD1 TRP A 30 39.727 30.586 30.677 1.00 0.00 C ATOM 468 CD2 TRP A 30 37.735 30.596 29.656 1.00 0.00 C ATOM 469 NE1 TRP A 30 39.062 29.399 30.954 1.00 0.00 N ATOM 470 CE2 TRP A 30 37.828 29.355 30.341 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.583 30.828 28.887 1.00 0.00 C ATOM 472 CZ2 TRP A 30 36.802 28.402 30.286 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.550 29.885 28.805 1.00 0.00 C ATOM 474 CH2 TRP A 30 35.659 28.674 29.512 1.00 0.00 C ATOM 0 H TRP A 30 39.577 30.958 27.668 1.00 0.00 H new ATOM 0 HA TRP A 30 38.011 33.312 27.743 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.381 32.860 29.517 1.00 0.00 H new ATOM 0 HB3 TRP A 30 38.782 33.453 29.921 1.00 0.00 H new ATOM 0 HD1 TRP A 30 40.708 30.853 31.042 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.439 28.653 31.538 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.491 31.757 28.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 36.887 27.473 30.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.676 30.087 28.203 1.00 0.00 H new ATOM 0 HH2 TRP A 30 34.861 27.949 29.460 1.00 0.00 H new ATOM 485 N LYS A 31 41.121 33.625 26.775 1.00 0.00 N ATOM 486 CA LYS A 31 42.069 34.418 25.981 1.00 0.00 C ATOM 487 C LYS A 31 41.459 35.039 24.713 1.00 0.00 C ATOM 488 O LYS A 31 42.129 35.844 24.072 1.00 0.00 O ATOM 489 CB LYS A 31 43.314 33.577 25.630 1.00 0.00 C ATOM 490 CG LYS A 31 44.445 33.690 26.662 1.00 0.00 C ATOM 491 CD LYS A 31 44.305 32.774 27.883 1.00 0.00 C ATOM 492 CE LYS A 31 45.546 32.917 28.772 1.00 0.00 C ATOM 493 NZ LYS A 31 45.647 31.833 29.773 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.438 32.664 26.901 1.00 0.00 H new ATOM 0 HA LYS A 31 42.359 35.258 26.612 1.00 0.00 H new ATOM 0 HB2 LYS A 31 43.021 32.531 25.538 1.00 0.00 H new ATOM 0 HB3 LYS A 31 43.690 33.890 24.656 1.00 0.00 H new ATOM 0 HG2 LYS A 31 45.391 33.468 26.167 1.00 0.00 H new ATOM 0 HG3 LYS A 31 44.500 34.723 27.006 1.00 0.00 H new ATOM 0 HD2 LYS A 31 43.409 33.035 28.446 1.00 0.00 H new ATOM 0 HD3 LYS A 31 44.191 31.738 27.563 1.00 0.00 H new ATOM 0 HE2 LYS A 31 46.439 32.916 28.148 1.00 0.00 H new ATOM 0 HE3 LYS A 31 45.515 33.879 29.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 46.501 31.972 30.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 44.808 31.848 30.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 45.704 30.915 29.287 1.00 0.00 H new ATOM 507 N LYS A 32 40.200 34.745 24.367 1.00 0.00 N ATOM 508 CA LYS A 32 39.444 35.446 23.315 1.00 0.00 C ATOM 509 C LYS A 32 38.248 36.211 23.872 1.00 0.00 C ATOM 510 O LYS A 32 37.967 37.305 23.400 1.00 0.00 O ATOM 511 CB LYS A 32 38.982 34.440 22.256 1.00 0.00 C ATOM 512 CG LYS A 32 40.110 33.773 21.460 1.00 0.00 C ATOM 513 CD LYS A 32 41.009 34.745 20.675 1.00 0.00 C ATOM 514 CE LYS A 32 40.226 35.643 19.702 1.00 0.00 C ATOM 515 NZ LYS A 32 41.117 36.625 19.050 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.666 34.001 24.816 1.00 0.00 H new ATOM 0 HA LYS A 32 40.111 36.181 22.863 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.395 33.663 22.746 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.317 34.949 21.558 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.732 33.201 22.148 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.671 33.062 20.761 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.556 35.373 21.379 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.750 34.173 20.116 1.00 0.00 H new ATOM 0 HE2 LYS A 32 39.742 35.027 18.944 1.00 0.00 H new ATOM 0 HE3 LYS A 32 39.436 36.166 20.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 40.563 37.218 18.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 41.560 37.226 19.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 41.856 36.123 18.517 1.00 0.00 H new ATOM 529 N ILE A 33 37.600 35.714 24.928 1.00 0.00 N ATOM 530 CA ILE A 33 36.427 36.361 25.547 1.00 0.00 C ATOM 531 C ILE A 33 36.693 37.819 25.944 1.00 0.00 C ATOM 532 O ILE A 33 35.810 38.664 25.779 1.00 0.00 O ATOM 533 CB ILE A 33 35.890 35.509 26.719 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.405 34.153 26.179 1.00 0.00 C ATOM 535 CG2 ILE A 33 34.738 36.224 27.438 1.00 0.00 C ATOM 536 CD1 ILE A 33 34.667 33.282 27.196 1.00 0.00 C ATOM 0 H ILE A 33 37.872 34.844 25.386 1.00 0.00 H new ATOM 0 HA ILE A 33 35.643 36.411 24.792 1.00 0.00 H new ATOM 0 HB ILE A 33 36.695 35.357 27.438 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.746 34.331 25.329 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.266 33.599 25.804 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.379 35.602 28.258 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.091 37.177 27.833 1.00 0.00 H new ATOM 0 HG23 ILE A 33 33.924 36.402 26.735 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.364 32.348 26.723 1.00 0.00 H new ATOM 0 HD12 ILE A 33 35.326 33.066 28.037 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.783 33.810 27.554 1.00 0.00 H new ATOM 548 N LYS A 34 37.917 38.152 26.369 1.00 0.00 N ATOM 549 CA LYS A 34 38.287 39.540 26.706 1.00 0.00 C ATOM 550 C LYS A 34 38.121 40.534 25.546 1.00 0.00 C ATOM 551 O LYS A 34 37.835 41.702 25.788 1.00 0.00 O ATOM 552 CB LYS A 34 39.690 39.579 27.336 1.00 0.00 C ATOM 553 CG LYS A 34 40.888 39.729 26.385 1.00 0.00 C ATOM 554 CD LYS A 34 41.097 38.579 25.388 1.00 0.00 C ATOM 555 CE LYS A 34 42.226 38.913 24.394 1.00 0.00 C ATOM 556 NZ LYS A 34 43.537 39.188 25.029 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.674 37.479 26.490 1.00 0.00 H new ATOM 0 HA LYS A 34 37.570 39.888 27.450 1.00 0.00 H new ATOM 0 HB2 LYS A 34 39.718 40.406 28.046 1.00 0.00 H new ATOM 0 HB3 LYS A 34 39.828 38.662 27.909 1.00 0.00 H new ATOM 0 HG2 LYS A 34 40.768 40.655 25.823 1.00 0.00 H new ATOM 0 HG3 LYS A 34 41.793 39.835 26.984 1.00 0.00 H new ATOM 0 HD2 LYS A 34 41.341 37.664 25.928 1.00 0.00 H new ATOM 0 HD3 LYS A 34 40.171 38.391 24.844 1.00 0.00 H new ATOM 0 HE2 LYS A 34 42.340 38.081 23.699 1.00 0.00 H new ATOM 0 HE3 LYS A 34 41.931 39.782 23.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 44.252 39.353 24.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 43.460 40.032 25.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.820 38.372 25.609 1.00 0.00 H new ATOM 570 N GLU A 35 38.223 40.066 24.299 1.00 0.00 N ATOM 571 CA GLU A 35 37.917 40.861 23.087 1.00 0.00 C ATOM 572 C GLU A 35 36.414 41.142 22.907 1.00 0.00 C ATOM 573 O GLU A 35 36.040 42.206 22.415 1.00 0.00 O ATOM 574 CB GLU A 35 38.425 40.166 21.804 1.00 0.00 C ATOM 575 CG GLU A 35 39.953 40.074 21.650 1.00 0.00 C ATOM 576 CD GLU A 35 40.629 41.378 21.188 1.00 0.00 C ATOM 577 OE1 GLU A 35 39.923 42.349 20.822 1.00 0.00 O ATOM 578 OE2 GLU A 35 41.884 41.465 21.178 1.00 0.00 O1- ATOM 0 H GLU A 35 38.523 39.114 24.091 1.00 0.00 H new ATOM 0 HA GLU A 35 38.436 41.807 23.239 1.00 0.00 H new ATOM 0 HB2 GLU A 35 38.015 39.157 21.774 1.00 0.00 H new ATOM 0 HB3 GLU A 35 38.024 40.699 20.942 1.00 0.00 H new ATOM 0 HG2 GLU A 35 40.384 39.775 22.605 1.00 0.00 H new ATOM 0 HG3 GLU A 35 40.186 39.286 20.934 1.00 0.00 H new ATOM 585 N TYR A 36 35.533 40.220 23.313 1.00 0.00 N ATOM 586 CA TYR A 36 34.089 40.350 23.067 1.00 0.00 C ATOM 587 C TYR A 36 33.452 41.343 24.037 1.00 0.00 C ATOM 588 O TYR A 36 32.641 42.189 23.665 1.00 0.00 O ATOM 589 CB TYR A 36 33.419 38.977 23.188 1.00 0.00 C ATOM 590 CG TYR A 36 31.934 39.055 22.914 1.00 0.00 C ATOM 591 CD1 TYR A 36 31.016 39.039 23.979 1.00 0.00 C ATOM 592 CD2 TYR A 36 31.480 39.235 21.593 1.00 0.00 C ATOM 593 CE1 TYR A 36 29.645 39.215 23.717 1.00 0.00 C ATOM 594 CE2 TYR A 36 30.112 39.445 21.336 1.00 0.00 C ATOM 595 CZ TYR A 36 29.192 39.451 22.404 1.00 0.00 C ATOM 596 OH TYR A 36 27.880 39.716 22.180 1.00 0.00 O ATOM 0 H TYR A 36 35.795 39.372 23.816 1.00 0.00 H new ATOM 0 HA TYR A 36 33.943 40.733 22.057 1.00 0.00 H new ATOM 0 HB2 TYR A 36 33.883 38.283 22.487 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.584 38.578 24.189 1.00 0.00 H new ATOM 0 HD1 TYR A 36 31.361 38.893 24.992 1.00 0.00 H new ATOM 0 HD2 TYR A 36 32.184 39.212 20.774 1.00 0.00 H new ATOM 0 HE1 TYR A 36 28.934 39.169 24.529 1.00 0.00 H new ATOM 0 HE2 TYR A 36 29.768 39.601 20.324 1.00 0.00 H new ATOM 0 HH TYR A 36 27.734 39.856 21.221 1.00 0.00 H new ATOM 606 N ILE A 37 33.865 41.263 25.300 1.00 0.00 N ATOM 607 CA ILE A 37 33.534 42.266 26.318 1.00 0.00 C ATOM 608 C ILE A 37 34.313 43.579 26.078 1.00 0.00 C ATOM 609 O ILE A 37 33.782 44.656 26.352 1.00 0.00 O ATOM 610 CB ILE A 37 33.772 41.665 27.716 1.00 0.00 C ATOM 611 CG1 ILE A 37 32.748 40.538 28.001 1.00 0.00 C ATOM 612 CG2 ILE A 37 33.608 42.706 28.821 1.00 0.00 C ATOM 613 CD1 ILE A 37 33.302 39.160 27.696 1.00 0.00 C ATOM 0 H ILE A 37 34.442 40.498 25.651 1.00 0.00 H new ATOM 0 HA ILE A 37 32.480 42.534 26.248 1.00 0.00 H new ATOM 0 HB ILE A 37 34.793 41.284 27.716 1.00 0.00 H new ATOM 0 HG12 ILE A 37 32.447 40.581 29.048 1.00 0.00 H new ATOM 0 HG13 ILE A 37 31.852 40.706 27.404 1.00 0.00 H new ATOM 0 HG21 ILE A 37 33.785 42.239 29.790 1.00 0.00 H new ATOM 0 HG22 ILE A 37 34.326 43.512 28.671 1.00 0.00 H new ATOM 0 HG23 ILE A 37 32.596 43.111 28.792 1.00 0.00 H new ATOM 0 HD11 ILE A 37 32.544 38.407 27.913 1.00 0.00 H new ATOM 0 HD12 ILE A 37 33.578 39.104 26.643 1.00 0.00 H new ATOM 0 HD13 ILE A 37 34.182 38.977 28.312 1.00 0.00 H new ATOM 625 N GLY A 38 35.531 43.496 25.524 1.00 0.00 N ATOM 626 CA GLY A 38 36.353 44.605 25.017 1.00 0.00 C ATOM 627 C GLY A 38 37.519 45.010 25.925 1.00 0.00 C ATOM 628 O GLY A 38 37.322 45.726 26.901 1.00 0.00 O ATOM 0 H GLY A 38 35.998 42.596 25.411 1.00 0.00 H new ATOM 0 HA2 GLY A 38 36.751 44.327 24.041 1.00 0.00 H new ATOM 0 HA3 GLY A 38 35.712 45.473 24.864 1.00 0.00 H new ATOM 682 N VAL A 42 42.001 38.744 31.343 1.00 0.00 N ATOM 683 CA VAL A 42 41.308 37.435 31.435 1.00 0.00 C ATOM 684 C VAL A 42 40.997 37.027 32.889 1.00 0.00 C ATOM 685 O VAL A 42 40.131 36.188 33.116 1.00 0.00 O ATOM 686 CB VAL A 42 42.071 36.357 30.629 1.00 0.00 C ATOM 687 CG1 VAL A 42 41.485 34.955 30.737 1.00 0.00 C ATOM 688 CG2 VAL A 42 42.115 36.747 29.151 1.00 0.00 C ATOM 0 HA VAL A 42 40.328 37.537 30.970 1.00 0.00 H new ATOM 0 HB VAL A 42 43.068 36.320 31.069 1.00 0.00 H new ATOM 0 HG11 VAL A 42 42.082 34.264 30.141 1.00 0.00 H new ATOM 0 HG12 VAL A 42 41.494 34.636 31.779 1.00 0.00 H new ATOM 0 HG13 VAL A 42 40.460 34.960 30.368 1.00 0.00 H new ATOM 0 HG21 VAL A 42 42.654 35.984 28.589 1.00 0.00 H new ATOM 0 HG22 VAL A 42 41.099 36.831 28.766 1.00 0.00 H new ATOM 0 HG23 VAL A 42 42.624 37.705 29.042 1.00 0.00 H new ATOM 698 N VAL A 43 41.608 37.660 33.896 1.00 0.00 N ATOM 699 CA VAL A 43 41.549 37.227 35.314 1.00 0.00 C ATOM 700 C VAL A 43 40.119 37.171 35.880 1.00 0.00 C ATOM 701 O VAL A 43 39.720 36.156 36.452 1.00 0.00 O ATOM 702 CB VAL A 43 42.452 38.117 36.202 1.00 0.00 C ATOM 703 CG1 VAL A 43 42.448 37.653 37.665 1.00 0.00 C ATOM 704 CG2 VAL A 43 43.910 38.106 35.717 1.00 0.00 C ATOM 0 H VAL A 43 42.168 38.501 33.757 1.00 0.00 H new ATOM 0 HA VAL A 43 41.926 36.204 35.331 1.00 0.00 H new ATOM 0 HB VAL A 43 42.039 39.123 36.129 1.00 0.00 H new ATOM 0 HG11 VAL A 43 43.094 38.304 38.255 1.00 0.00 H new ATOM 0 HG12 VAL A 43 41.432 37.697 38.058 1.00 0.00 H new ATOM 0 HG13 VAL A 43 42.815 36.628 37.723 1.00 0.00 H new ATOM 0 HG21 VAL A 43 44.514 38.742 36.365 1.00 0.00 H new ATOM 0 HG22 VAL A 43 44.296 37.087 35.747 1.00 0.00 H new ATOM 0 HG23 VAL A 43 43.956 38.481 34.695 1.00 0.00 H new ATOM 714 N GLN A 44 39.311 38.218 35.675 1.00 0.00 N ATOM 715 CA GLN A 44 37.889 38.241 36.081 1.00 0.00 C ATOM 716 C GLN A 44 37.046 37.241 35.274 1.00 0.00 C ATOM 717 O GLN A 44 36.096 36.650 35.791 1.00 0.00 O ATOM 718 CB GLN A 44 37.232 39.645 35.989 1.00 0.00 C ATOM 719 CG GLN A 44 38.146 40.873 35.824 1.00 0.00 C ATOM 720 CD GLN A 44 38.936 40.911 34.517 1.00 0.00 C ATOM 721 OE1 GLN A 44 40.061 41.372 34.470 1.00 0.00 O ATOM 722 NE2 GLN A 44 38.476 40.294 33.453 1.00 0.00 N ATOM 0 H GLN A 44 39.620 39.078 35.222 1.00 0.00 H new ATOM 0 HA GLN A 44 37.901 37.950 37.131 1.00 0.00 H new ATOM 0 HB2 GLN A 44 36.538 39.632 35.148 1.00 0.00 H new ATOM 0 HB3 GLN A 44 36.637 39.793 36.890 1.00 0.00 H new ATOM 0 HG2 GLN A 44 37.536 41.774 35.890 1.00 0.00 H new ATOM 0 HG3 GLN A 44 38.848 40.901 36.658 1.00 0.00 H new ATOM 0 HE21 GLN A 44 37.537 39.896 33.460 1.00 0.00 H new ATOM 0 HE22 GLN A 44 39.058 40.212 32.619 1.00 0.00 H new ATOM 731 N ILE A 45 37.385 37.050 33.997 1.00 0.00 N ATOM 732 CA ILE A 45 36.716 36.089 33.109 1.00 0.00 C ATOM 733 C ILE A 45 36.976 34.656 33.569 1.00 0.00 C ATOM 734 O ILE A 45 36.063 33.840 33.533 1.00 0.00 O ATOM 735 CB ILE A 45 37.149 36.260 31.628 1.00 0.00 C ATOM 736 CG1 ILE A 45 37.086 37.732 31.169 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.318 35.358 30.694 1.00 0.00 C ATOM 738 CD1 ILE A 45 37.629 37.978 29.763 1.00 0.00 C ATOM 0 H ILE A 45 38.140 37.563 33.543 1.00 0.00 H new ATOM 0 HA ILE A 45 35.647 36.295 33.166 1.00 0.00 H new ATOM 0 HB ILE A 45 38.191 35.946 31.567 1.00 0.00 H new ATOM 0 HG12 ILE A 45 36.050 38.068 31.209 1.00 0.00 H new ATOM 0 HG13 ILE A 45 37.648 38.344 31.875 1.00 0.00 H new ATOM 0 HG21 ILE A 45 36.645 35.501 29.664 1.00 0.00 H new ATOM 0 HG22 ILE A 45 36.457 34.315 30.977 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.263 35.620 30.779 1.00 0.00 H new ATOM 0 HD11 ILE A 45 37.547 39.038 29.521 1.00 0.00 H new ATOM 0 HD12 ILE A 45 38.675 37.676 29.719 1.00 0.00 H new ATOM 0 HD13 ILE A 45 37.053 37.396 29.044 1.00 0.00 H new ATOM 750 N ARG A 46 38.182 34.347 34.049 1.00 0.00 N ATOM 751 CA ARG A 46 38.586 32.978 34.401 1.00 0.00 C ATOM 752 C ARG A 46 37.719 32.363 35.496 1.00 0.00 C ATOM 753 O ARG A 46 37.311 31.206 35.391 1.00 0.00 O ATOM 754 CB ARG A 46 40.057 32.994 34.842 1.00 0.00 C ATOM 755 CG ARG A 46 40.602 31.619 35.265 1.00 0.00 C ATOM 756 CD ARG A 46 40.368 30.509 34.229 1.00 0.00 C ATOM 757 NE ARG A 46 40.675 29.179 34.776 1.00 0.00 N ATOM 758 CZ ARG A 46 39.866 28.391 35.464 1.00 0.00 C ATOM 759 NH1 ARG A 46 38.654 28.721 35.810 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 40.267 27.216 35.827 1.00 0.00 N ATOM 0 H ARG A 46 38.913 35.041 34.207 1.00 0.00 H new ATOM 0 HA ARG A 46 38.453 32.355 33.516 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.666 33.378 34.024 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.168 33.688 35.675 1.00 0.00 H new ATOM 0 HG2 ARG A 46 41.672 31.706 35.454 1.00 0.00 H new ATOM 0 HG3 ARG A 46 40.135 31.328 36.206 1.00 0.00 H new ATOM 0 HD2 ARG A 46 39.330 30.535 33.897 1.00 0.00 H new ATOM 0 HD3 ARG A 46 40.988 30.694 33.352 1.00 0.00 H new ATOM 0 HE ARG A 46 41.616 28.825 34.606 1.00 0.00 H new ATOM 0 HH11 ARG A 46 38.280 29.633 35.549 1.00 0.00 H new ATOM 0 HH12 ARG A 46 38.079 28.067 36.341 1.00 0.00 H new ATOM 0 HH21 ARG A 46 41.205 26.899 35.583 1.00 0.00 H new ATOM 0 HH22 ARG A 46 39.645 26.606 36.358 1.00 0.00 H new ATOM 774 N SER A 47 37.456 33.157 36.530 1.00 0.00 N ATOM 775 CA SER A 47 36.587 32.774 37.653 1.00 0.00 C ATOM 776 C SER A 47 35.132 32.617 37.201 1.00 0.00 C ATOM 777 O SER A 47 34.503 31.590 37.468 1.00 0.00 O ATOM 778 CB SER A 47 36.687 33.799 38.788 1.00 0.00 C ATOM 779 OG SER A 47 35.742 33.508 39.798 1.00 0.00 O ATOM 0 H SER A 47 37.842 34.097 36.618 1.00 0.00 H new ATOM 0 HA SER A 47 36.930 31.808 38.025 1.00 0.00 H new ATOM 0 HB2 SER A 47 37.693 33.789 39.208 1.00 0.00 H new ATOM 0 HB3 SER A 47 36.514 34.802 38.397 1.00 0.00 H new ATOM 0 HG SER A 47 35.818 34.169 40.517 1.00 0.00 H new ATOM 785 N HIS A 48 34.613 33.608 36.464 1.00 0.00 N ATOM 786 CA HIS A 48 33.227 33.650 35.994 1.00 0.00 C ATOM 787 C HIS A 48 32.902 32.611 34.925 1.00 0.00 C ATOM 788 O HIS A 48 31.804 32.068 34.944 1.00 0.00 O ATOM 789 CB HIS A 48 32.925 35.061 35.491 1.00 0.00 C ATOM 790 CG HIS A 48 32.375 35.918 36.607 1.00 0.00 C ATOM 791 ND1 HIS A 48 31.025 36.078 36.929 1.00 0.00 N ATOM 792 CD2 HIS A 48 33.124 36.547 37.556 1.00 0.00 C ATOM 793 CE1 HIS A 48 31.001 36.875 38.014 1.00 0.00 C ATOM 794 NE2 HIS A 48 32.248 37.165 38.418 1.00 0.00 N ATOM 0 H HIS A 48 35.159 34.419 36.173 1.00 0.00 H new ATOM 0 HA HIS A 48 32.588 33.395 36.839 1.00 0.00 H new ATOM 0 HB2 HIS A 48 33.833 35.513 35.092 1.00 0.00 H new ATOM 0 HB3 HIS A 48 32.206 35.015 34.673 1.00 0.00 H new ATOM 0 HD2 HIS A 48 34.202 36.558 37.619 1.00 0.00 H new ATOM 0 HE1 HIS A 48 30.102 37.232 38.494 1.00 0.00 H new ATOM 0 HE2 HIS A 48 32.501 37.741 39.221 1.00 0.00 H new ATOM 802 N ALA A 49 33.842 32.274 34.039 1.00 0.00 N ATOM 803 CA ALA A 49 33.640 31.267 33.004 1.00 0.00 C ATOM 804 C ALA A 49 33.203 29.936 33.626 1.00 0.00 C ATOM 805 O ALA A 49 32.098 29.462 33.409 1.00 0.00 O ATOM 806 CB ALA A 49 34.912 31.140 32.163 1.00 0.00 C ATOM 0 H ALA A 49 34.770 32.697 34.023 1.00 0.00 H new ATOM 0 HA ALA A 49 32.834 31.574 32.338 1.00 0.00 H new ATOM 0 HB1 ALA A 49 34.763 30.387 31.389 1.00 0.00 H new ATOM 0 HB2 ALA A 49 35.138 32.099 31.698 1.00 0.00 H new ATOM 0 HB3 ALA A 49 35.743 30.842 32.803 1.00 0.00 H new ATOM 812 N GLN A 50 33.992 29.383 34.535 1.00 0.00 N ATOM 813 CA GLN A 50 33.673 28.193 35.298 1.00 0.00 C ATOM 814 C GLN A 50 32.314 28.235 36.047 1.00 0.00 C ATOM 815 O GLN A 50 31.738 27.179 36.318 1.00 0.00 O ATOM 816 CB GLN A 50 34.895 28.033 36.195 1.00 0.00 C ATOM 817 CG GLN A 50 34.873 26.714 36.945 1.00 0.00 C ATOM 818 CD GLN A 50 36.147 26.455 37.741 1.00 0.00 C ATOM 819 OE1 GLN A 50 37.141 27.170 37.650 1.00 0.00 O ATOM 820 NE2 GLN A 50 36.157 25.430 38.555 1.00 0.00 N ATOM 0 H GLN A 50 34.907 29.769 34.768 1.00 0.00 H new ATOM 0 HA GLN A 50 33.502 27.325 34.662 1.00 0.00 H new ATOM 0 HB2 GLN A 50 35.800 28.093 35.591 1.00 0.00 H new ATOM 0 HB3 GLN A 50 34.933 28.856 36.908 1.00 0.00 H new ATOM 0 HG2 GLN A 50 34.020 26.703 37.623 1.00 0.00 H new ATOM 0 HG3 GLN A 50 34.725 25.901 36.234 1.00 0.00 H new ATOM 0 HE21 GLN A 50 35.334 24.833 38.634 1.00 0.00 H new ATOM 0 HE22 GLN A 50 36.988 25.228 39.110 1.00 0.00 H new ATOM 829 N LYS A 51 31.728 29.421 36.301 1.00 0.00 N ATOM 830 CA LYS A 51 30.343 29.541 36.796 1.00 0.00 C ATOM 831 C LYS A 51 29.298 29.144 35.748 1.00 0.00 C ATOM 832 O LYS A 51 28.302 28.541 36.144 1.00 0.00 O ATOM 833 CB LYS A 51 30.037 30.948 37.347 1.00 0.00 C ATOM 834 CG LYS A 51 31.028 31.493 38.383 1.00 0.00 C ATOM 835 CD LYS A 51 31.096 30.606 39.632 1.00 0.00 C ATOM 836 CE LYS A 51 31.633 31.381 40.835 1.00 0.00 C ATOM 837 NZ LYS A 51 33.063 31.762 40.710 1.00 0.00 N1+ ATOM 0 H LYS A 51 32.197 30.317 36.170 1.00 0.00 H new ATOM 0 HA LYS A 51 30.271 28.830 37.619 1.00 0.00 H new ATOM 0 HB2 LYS A 51 29.998 31.644 36.509 1.00 0.00 H new ATOM 0 HB3 LYS A 51 29.044 30.933 37.796 1.00 0.00 H new ATOM 0 HG2 LYS A 51 32.019 31.565 37.935 1.00 0.00 H new ATOM 0 HG3 LYS A 51 30.734 32.503 38.670 1.00 0.00 H new ATOM 0 HD2 LYS A 51 30.103 30.219 39.860 1.00 0.00 H new ATOM 0 HD3 LYS A 51 31.736 29.746 39.435 1.00 0.00 H new ATOM 0 HE2 LYS A 51 31.036 32.283 40.971 1.00 0.00 H new ATOM 0 HE3 LYS A 51 31.504 30.776 41.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 33.359 32.284 41.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 33.643 30.905 40.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 33.190 32.365 39.872 1.00 0.00 H new ATOM 851 N TYR A 52 29.504 29.384 34.441 1.00 0.00 N ATOM 852 CA TYR A 52 28.619 28.796 33.418 1.00 0.00 C ATOM 853 C TYR A 52 28.666 27.262 33.506 1.00 0.00 C ATOM 854 O TYR A 52 27.619 26.612 33.489 1.00 0.00 O ATOM 855 CB TYR A 52 28.944 29.286 31.983 1.00 0.00 C ATOM 856 CG TYR A 52 29.726 28.322 31.092 1.00 0.00 C ATOM 857 CD1 TYR A 52 29.124 27.181 30.520 1.00 0.00 C ATOM 858 CD2 TYR A 52 31.102 28.524 30.900 1.00 0.00 C ATOM 859 CE1 TYR A 52 29.911 26.225 29.841 1.00 0.00 C ATOM 860 CE2 TYR A 52 31.899 27.546 30.296 1.00 0.00 C ATOM 861 CZ TYR A 52 31.310 26.394 29.745 1.00 0.00 C ATOM 862 OH TYR A 52 32.101 25.473 29.130 1.00 0.00 O ATOM 0 H TYR A 52 30.256 29.966 34.073 1.00 0.00 H new ATOM 0 HA TYR A 52 27.606 29.138 33.628 1.00 0.00 H new ATOM 0 HB2 TYR A 52 28.005 29.526 31.484 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.510 30.214 32.060 1.00 0.00 H new ATOM 0 HD1 TYR A 52 28.057 27.038 30.602 1.00 0.00 H new ATOM 0 HD2 TYR A 52 31.553 29.450 31.224 1.00 0.00 H new ATOM 0 HE1 TYR A 52 29.441 25.362 29.393 1.00 0.00 H new ATOM 0 HE2 TYR A 52 32.970 27.676 30.253 1.00 0.00 H new ATOM 0 HH TYR A 52 33.035 25.768 29.165 1.00 0.00 H new ATOM 872 N PHE A 53 29.877 26.703 33.641 1.00 0.00 N ATOM 873 CA PHE A 53 30.134 25.264 33.637 1.00 0.00 C ATOM 874 C PHE A 53 29.467 24.554 34.820 1.00 0.00 C ATOM 875 O PHE A 53 28.756 23.569 34.612 1.00 0.00 O ATOM 876 CB PHE A 53 31.651 25.002 33.610 1.00 0.00 C ATOM 877 CG PHE A 53 32.056 23.591 34.011 1.00 0.00 C ATOM 878 CD1 PHE A 53 32.004 22.540 33.076 1.00 0.00 C ATOM 879 CD2 PHE A 53 32.441 23.320 35.341 1.00 0.00 C ATOM 880 CE1 PHE A 53 32.336 21.230 33.468 1.00 0.00 C ATOM 881 CE2 PHE A 53 32.761 22.008 35.734 1.00 0.00 C ATOM 882 CZ PHE A 53 32.713 20.962 34.796 1.00 0.00 C ATOM 0 H PHE A 53 30.725 27.258 33.759 1.00 0.00 H new ATOM 0 HA PHE A 53 29.688 24.846 32.735 1.00 0.00 H new ATOM 0 HB2 PHE A 53 32.023 25.201 32.605 1.00 0.00 H new ATOM 0 HB3 PHE A 53 32.141 25.710 34.278 1.00 0.00 H new ATOM 0 HD1 PHE A 53 31.709 22.739 32.056 1.00 0.00 H new ATOM 0 HD2 PHE A 53 32.490 24.124 36.061 1.00 0.00 H new ATOM 0 HE1 PHE A 53 32.301 20.427 32.746 1.00 0.00 H new ATOM 0 HE2 PHE A 53 33.044 21.804 36.756 1.00 0.00 H new ATOM 0 HZ PHE A 53 32.965 19.955 35.095 1.00 0.00 H new