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= 0.271 USER MOD Single : A 16 HIS : no HE2:sc= 0.0397 X(o=0.04,f=-0.38) USER MOD Single : A 18 LYS NZ :NH3+ -120:sc= 0.47 (180deg=-0.045) USER MOD Single : A 27 HIS : no HD1:sc= -0.0115 X(o=-0.012,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+ -123:sc= 0.502 (180deg=0.108) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN :FLIP amide:sc= -1.81! C(o=-3!,f=-1.8!) USER MOD Single : A 47 SER OG : rot 7:sc= 0.0181 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.099) 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 29.155 42.429 36.450 1.00 0.00 N ATOM 185 CA THR A 12 27.720 42.731 36.625 1.00 0.00 C ATOM 186 C THR A 12 26.845 41.619 36.024 1.00 0.00 C ATOM 187 O THR A 12 27.375 40.688 35.410 1.00 0.00 O ATOM 188 CB THR A 12 27.355 44.086 35.995 1.00 0.00 C ATOM 189 OG1 THR A 12 27.170 43.954 34.610 1.00 0.00 O ATOM 190 CG2 THR A 12 28.376 45.197 36.204 1.00 0.00 C ATOM 0 HA THR A 12 27.527 42.786 37.696 1.00 0.00 H new ATOM 0 HB THR A 12 26.441 44.375 36.514 1.00 0.00 H new ATOM 0 HG1 THR A 12 26.937 44.825 34.227 1.00 0.00 H new ATOM 0 HG21 THR A 12 28.025 46.109 35.722 1.00 0.00 H new ATOM 0 HG22 THR A 12 28.505 45.377 37.271 1.00 0.00 H new ATOM 0 HG23 THR A 12 29.330 44.901 35.769 1.00 0.00 H new ATOM 198 N ASP A 13 25.518 41.681 36.183 1.00 0.00 N ATOM 199 CA ASP A 13 24.584 40.739 35.538 1.00 0.00 C ATOM 200 C ASP A 13 24.464 40.961 34.022 1.00 0.00 C ATOM 201 O ASP A 13 24.472 40.001 33.251 1.00 0.00 O ATOM 202 CB ASP A 13 23.189 40.841 36.177 1.00 0.00 C ATOM 203 CG ASP A 13 23.146 40.452 37.653 1.00 0.00 C ATOM 204 OD1 ASP A 13 23.935 39.571 38.088 1.00 0.00 O ATOM 205 OD2 ASP A 13 22.285 40.993 38.380 1.00 0.00 O1- ATOM 0 H ASP A 13 25.057 42.384 36.761 1.00 0.00 H new ATOM 0 HA ASP A 13 24.997 39.743 35.695 1.00 0.00 H new ATOM 0 HB2 ASP A 13 22.828 41.864 36.072 1.00 0.00 H new ATOM 0 HB3 ASP A 13 22.501 40.201 35.624 1.00 0.00 H new ATOM 210 N ALA A 14 24.381 42.218 33.576 1.00 0.00 N ATOM 211 CA ALA A 14 24.326 42.542 32.147 1.00 0.00 C ATOM 212 C ALA A 14 25.670 42.302 31.430 1.00 0.00 C ATOM 213 O ALA A 14 25.693 42.120 30.211 1.00 0.00 O ATOM 214 CB ALA A 14 23.865 43.994 31.988 1.00 0.00 C ATOM 0 H ALA A 14 24.350 43.033 34.189 1.00 0.00 H new ATOM 0 HA ALA A 14 23.612 41.871 31.670 1.00 0.00 H new ATOM 0 HB1 ALA A 14 23.820 44.248 30.929 1.00 0.00 H new ATOM 0 HB2 ALA A 14 22.877 44.113 32.432 1.00 0.00 H new ATOM 0 HB3 ALA A 14 24.570 44.657 32.490 1.00 0.00 H new ATOM 220 N GLU A 15 26.786 42.265 32.167 1.00 0.00 N ATOM 221 CA GLU A 15 28.096 41.919 31.633 1.00 0.00 C ATOM 222 C GLU A 15 28.255 40.393 31.557 1.00 0.00 C ATOM 223 O GLU A 15 28.790 39.877 30.573 1.00 0.00 O ATOM 224 CB GLU A 15 29.175 42.605 32.488 1.00 0.00 C ATOM 225 CG GLU A 15 30.546 42.707 31.807 1.00 0.00 C ATOM 226 CD GLU A 15 30.791 44.125 31.279 1.00 0.00 C ATOM 227 OE1 GLU A 15 31.329 44.955 32.050 1.00 0.00 O ATOM 228 OE2 GLU A 15 30.417 44.438 30.121 1.00 0.00 O1- ATOM 0 H GLU A 15 26.798 42.479 33.164 1.00 0.00 H new ATOM 0 HA GLU A 15 28.207 42.282 30.611 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.835 43.608 32.747 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.286 42.055 33.423 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.329 42.438 32.516 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.602 41.994 30.985 1.00 0.00 H new ATOM 235 N HIS A 16 27.741 39.652 32.555 1.00 0.00 N ATOM 236 CA HIS A 16 27.789 38.182 32.577 1.00 0.00 C ATOM 237 C HIS A 16 27.172 37.582 31.308 1.00 0.00 C ATOM 238 O HIS A 16 27.758 36.684 30.697 1.00 0.00 O ATOM 239 CB HIS A 16 27.149 37.608 33.866 1.00 0.00 C ATOM 240 CG HIS A 16 26.099 36.536 33.650 1.00 0.00 C ATOM 241 ND1 HIS A 16 24.757 36.803 33.375 1.00 0.00 N ATOM 242 CD2 HIS A 16 26.290 35.183 33.585 1.00 0.00 C ATOM 243 CE1 HIS A 16 24.181 35.624 33.112 1.00 0.00 C ATOM 244 NE2 HIS A 16 25.068 34.634 33.268 1.00 0.00 N ATOM 0 H HIS A 16 27.280 40.058 33.369 1.00 0.00 H new ATOM 0 HA HIS A 16 28.839 37.888 32.590 1.00 0.00 H new ATOM 0 HB2 HIS A 16 27.941 37.196 34.492 1.00 0.00 H new ATOM 0 HB3 HIS A 16 26.697 38.429 34.423 1.00 0.00 H new ATOM 0 HD1 HIS A 16 24.304 37.717 33.375 1.00 0.00 H new ATOM 0 HD2 HIS A 16 27.215 34.651 33.750 1.00 0.00 H new ATOM 0 HE1 HIS A 16 23.151 35.491 32.817 1.00 0.00 H new ATOM 252 N ALA A 17 26.056 38.164 30.861 1.00 0.00 N ATOM 253 CA ALA A 17 25.338 37.762 29.660 1.00 0.00 C ATOM 254 C ALA A 17 26.216 37.738 28.394 1.00 0.00 C ATOM 255 O ALA A 17 25.920 36.956 27.492 1.00 0.00 O ATOM 256 CB ALA A 17 24.146 38.711 29.491 1.00 0.00 C ATOM 0 H ALA A 17 25.619 38.950 31.342 1.00 0.00 H new ATOM 0 HA ALA A 17 25.004 36.732 29.785 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.586 38.436 28.597 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.496 38.638 30.363 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.507 39.735 29.392 1.00 0.00 H new ATOM 262 N LYS A 18 27.298 38.538 28.334 1.00 0.00 N ATOM 263 CA LYS A 18 28.227 38.655 27.204 1.00 0.00 C ATOM 264 C LYS A 18 29.344 37.611 27.246 1.00 0.00 C ATOM 265 O LYS A 18 29.716 37.047 26.219 1.00 0.00 O ATOM 266 CB LYS A 18 28.779 40.075 27.174 1.00 0.00 C ATOM 267 CG LYS A 18 27.595 41.041 27.017 1.00 0.00 C ATOM 268 CD LYS A 18 28.152 42.434 26.857 1.00 0.00 C ATOM 269 CE LYS A 18 27.074 43.501 26.632 1.00 0.00 C ATOM 270 NZ LYS A 18 26.151 43.613 27.785 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.556 39.147 29.111 1.00 0.00 H new ATOM 0 HA LYS A 18 27.682 38.454 26.282 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.327 40.290 28.091 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.480 40.194 26.348 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.993 40.769 26.150 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.942 40.989 27.888 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.727 42.691 27.747 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.845 42.445 26.016 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.550 44.465 26.455 1.00 0.00 H new ATOM 0 HE3 LYS A 18 26.505 43.257 25.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 25.180 43.407 27.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 26.430 42.933 28.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 26.193 44.578 28.171 1.00 0.00 H new ATOM 284 N PHE A 19 29.854 37.293 28.438 1.00 0.00 N ATOM 285 CA PHE A 19 30.834 36.205 28.629 1.00 0.00 C ATOM 286 C PHE A 19 30.259 34.871 28.147 1.00 0.00 C ATOM 287 O PHE A 19 30.957 34.098 27.488 1.00 0.00 O ATOM 288 CB PHE A 19 31.338 36.183 30.092 1.00 0.00 C ATOM 289 CG PHE A 19 30.962 34.992 30.971 1.00 0.00 C ATOM 290 CD1 PHE A 19 30.252 35.196 32.170 1.00 0.00 C ATOM 291 CD2 PHE A 19 31.337 33.680 30.623 1.00 0.00 C ATOM 292 CE1 PHE A 19 29.849 34.105 32.958 1.00 0.00 C ATOM 293 CE2 PHE A 19 30.874 32.587 31.371 1.00 0.00 C ATOM 294 CZ PHE A 19 30.115 32.798 32.528 1.00 0.00 C ATOM 0 H PHE A 19 29.604 37.777 29.300 1.00 0.00 H new ATOM 0 HA PHE A 19 31.713 36.389 28.012 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.426 36.249 30.070 1.00 0.00 H new ATOM 0 HB3 PHE A 19 30.974 37.086 30.582 1.00 0.00 H new ATOM 0 HD1 PHE A 19 30.015 36.201 32.487 1.00 0.00 H new ATOM 0 HD2 PHE A 19 31.985 33.514 29.775 1.00 0.00 H new ATOM 0 HE1 PHE A 19 29.335 34.273 33.893 1.00 0.00 H new ATOM 0 HE2 PHE A 19 31.104 31.581 31.053 1.00 0.00 H new ATOM 0 HZ PHE A 19 29.735 31.956 33.088 1.00 0.00 H new ATOM 304 N VAL A 20 28.971 34.660 28.415 1.00 0.00 N ATOM 305 CA VAL A 20 28.220 33.451 28.036 1.00 0.00 C ATOM 306 C VAL A 20 28.159 33.250 26.514 1.00 0.00 C ATOM 307 O VAL A 20 28.074 32.113 26.047 1.00 0.00 O ATOM 308 CB VAL A 20 26.824 33.492 28.701 1.00 0.00 C ATOM 309 CG1 VAL A 20 25.829 32.472 28.139 1.00 0.00 C ATOM 310 CG2 VAL A 20 26.962 33.222 30.207 1.00 0.00 C ATOM 0 H VAL A 20 28.400 35.341 28.916 1.00 0.00 H new ATOM 0 HA VAL A 20 28.749 32.574 28.407 1.00 0.00 H new ATOM 0 HB VAL A 20 26.431 34.487 28.491 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.876 32.568 28.660 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.681 32.656 27.075 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.221 31.465 28.282 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.977 33.251 30.674 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.407 32.239 30.361 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.599 33.984 30.656 1.00 0.00 H new ATOM 320 N GLU A 21 28.289 34.319 25.726 1.00 0.00 N ATOM 321 CA GLU A 21 28.246 34.262 24.265 1.00 0.00 C ATOM 322 C GLU A 21 29.575 33.794 23.687 1.00 0.00 C ATOM 323 O GLU A 21 29.586 32.875 22.872 1.00 0.00 O ATOM 324 CB GLU A 21 27.881 35.632 23.656 1.00 0.00 C ATOM 325 CG GLU A 21 26.798 36.418 24.406 1.00 0.00 C ATOM 326 CD GLU A 21 25.373 35.844 24.318 1.00 0.00 C ATOM 327 OE1 GLU A 21 25.185 34.643 23.986 1.00 0.00 O ATOM 328 OE2 GLU A 21 24.400 36.599 24.557 1.00 0.00 O1- ATOM 0 H GLU A 21 28.429 35.261 26.091 1.00 0.00 H new ATOM 0 HA GLU A 21 27.471 33.541 24.004 1.00 0.00 H new ATOM 0 HB2 GLU A 21 28.783 36.242 23.610 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.549 35.477 22.630 1.00 0.00 H new ATOM 0 HG2 GLU A 21 27.081 36.478 25.457 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.783 37.438 24.021 1.00 0.00 H new ATOM 335 N GLY A 22 30.703 34.342 24.159 1.00 0.00 N ATOM 336 CA GLY A 22 32.040 33.935 23.727 1.00 0.00 C ATOM 337 C GLY A 22 32.303 32.426 23.880 1.00 0.00 C ATOM 338 O GLY A 22 33.113 31.866 23.137 1.00 0.00 O ATOM 0 H GLY A 22 30.709 35.086 24.857 1.00 0.00 H new ATOM 0 HA2 GLY A 22 32.176 34.215 22.683 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.783 34.485 24.304 1.00 0.00 H new ATOM 342 N LEU A 23 31.558 31.734 24.750 1.00 0.00 N ATOM 343 CA LEU A 23 31.643 30.269 24.898 1.00 0.00 C ATOM 344 C LEU A 23 31.162 29.518 23.639 1.00 0.00 C ATOM 345 O LEU A 23 31.635 28.415 23.349 1.00 0.00 O ATOM 346 CB LEU A 23 30.845 29.777 26.125 1.00 0.00 C ATOM 347 CG LEU A 23 30.829 30.676 27.367 1.00 0.00 C ATOM 348 CD1 LEU A 23 30.100 29.974 28.504 1.00 0.00 C ATOM 349 CD2 LEU A 23 32.237 30.997 27.835 1.00 0.00 C ATOM 0 H LEU A 23 30.878 32.170 25.373 1.00 0.00 H new ATOM 0 HA LEU A 23 32.700 30.045 25.043 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.813 29.617 25.813 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.244 28.806 26.418 1.00 0.00 H new ATOM 0 HG LEU A 23 30.321 31.601 27.096 1.00 0.00 H new ATOM 0 HD11 LEU A 23 30.092 30.618 29.384 1.00 0.00 H new ATOM 0 HD12 LEU A 23 29.075 29.760 28.202 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.610 29.041 28.742 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.190 31.636 28.717 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.757 30.072 28.084 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.775 31.514 27.041 1.00 0.00 H new ATOM 361 N ALA A 24 30.235 30.124 22.894 1.00 0.00 N ATOM 362 CA ALA A 24 29.731 29.663 21.602 1.00 0.00 C ATOM 363 C ALA A 24 30.562 30.182 20.406 1.00 0.00 C ATOM 364 O ALA A 24 30.660 29.493 19.388 1.00 0.00 O ATOM 365 CB ALA A 24 28.266 30.114 21.500 1.00 0.00 C ATOM 0 H ALA A 24 29.794 30.994 23.192 1.00 0.00 H new ATOM 0 HA ALA A 24 29.813 28.577 21.551 1.00 0.00 H new ATOM 0 HB1 ALA A 24 27.851 29.789 20.546 1.00 0.00 H new ATOM 0 HB2 ALA A 24 27.692 29.673 22.315 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.214 31.201 21.566 1.00 0.00 H new ATOM 371 N LEU A 25 31.182 31.367 20.501 1.00 0.00 N ATOM 372 CA LEU A 25 31.969 31.957 19.401 1.00 0.00 C ATOM 373 C LEU A 25 33.338 31.280 19.301 1.00 0.00 C ATOM 374 O LEU A 25 33.686 30.692 18.278 1.00 0.00 O ATOM 375 CB LEU A 25 32.152 33.489 19.553 1.00 0.00 C ATOM 376 CG LEU A 25 30.942 34.266 20.085 1.00 0.00 C ATOM 377 CD1 LEU A 25 31.263 35.751 20.235 1.00 0.00 C ATOM 378 CD2 LEU A 25 29.684 34.103 19.239 1.00 0.00 C ATOM 0 H LEU A 25 31.154 31.945 21.341 1.00 0.00 H new ATOM 0 HA LEU A 25 31.405 31.785 18.484 1.00 0.00 H new ATOM 0 HB2 LEU A 25 32.995 33.669 20.220 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.422 33.900 18.580 1.00 0.00 H new ATOM 0 HG LEU A 25 30.730 33.830 21.061 1.00 0.00 H new ATOM 0 HD11 LEU A 25 30.386 36.276 20.614 1.00 0.00 H new ATOM 0 HD12 LEU A 25 32.091 35.876 20.933 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.542 36.163 19.265 1.00 0.00 H new ATOM 0 HD21 LEU A 25 28.872 34.682 19.679 1.00 0.00 H new ATOM 0 HD22 LEU A 25 29.877 34.460 18.227 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.402 33.051 19.205 1.00 0.00 H new ATOM 390 N PHE A 26 34.101 31.340 20.394 1.00 0.00 N ATOM 391 CA PHE A 26 35.512 30.949 20.414 1.00 0.00 C ATOM 392 C PHE A 26 35.750 29.483 20.791 1.00 0.00 C ATOM 393 O PHE A 26 36.703 28.875 20.297 1.00 0.00 O ATOM 394 CB PHE A 26 36.261 31.834 21.417 1.00 0.00 C ATOM 395 CG PHE A 26 35.929 33.315 21.342 1.00 0.00 C ATOM 396 CD1 PHE A 26 35.318 33.919 22.451 1.00 0.00 C ATOM 397 CD2 PHE A 26 36.184 34.081 20.186 1.00 0.00 C ATOM 398 CE1 PHE A 26 34.944 35.271 22.418 1.00 0.00 C ATOM 399 CE2 PHE A 26 35.855 35.452 20.171 1.00 0.00 C ATOM 400 CZ PHE A 26 35.226 36.041 21.284 1.00 0.00 C ATOM 0 H PHE A 26 33.755 31.664 21.297 1.00 0.00 H new ATOM 0 HA PHE A 26 35.879 31.078 19.396 1.00 0.00 H new ATOM 0 HB2 PHE A 26 36.044 31.479 22.424 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.332 31.709 21.259 1.00 0.00 H new ATOM 0 HD1 PHE A 26 35.133 33.336 23.341 1.00 0.00 H new ATOM 0 HD2 PHE A 26 36.629 33.620 19.317 1.00 0.00 H new ATOM 0 HE1 PHE A 26 34.441 35.715 23.264 1.00 0.00 H new ATOM 0 HE2 PHE A 26 36.086 36.052 19.303 1.00 0.00 H new ATOM 0 HZ PHE A 26 34.961 37.088 21.263 1.00 0.00 H new ATOM 410 N HIS A 27 34.888 28.951 21.666 1.00 0.00 N ATOM 411 CA HIS A 27 35.000 27.656 22.362 1.00 0.00 C ATOM 412 C HIS A 27 36.243 27.479 23.266 1.00 0.00 C ATOM 413 O HIS A 27 37.336 27.150 22.796 1.00 0.00 O ATOM 414 CB HIS A 27 34.826 26.476 21.394 1.00 0.00 C ATOM 415 CG HIS A 27 34.763 25.170 22.143 1.00 0.00 C ATOM 416 ND1 HIS A 27 33.680 24.740 22.912 1.00 0.00 N ATOM 417 CD2 HIS A 27 35.808 24.317 22.335 1.00 0.00 C ATOM 418 CE1 HIS A 27 34.097 23.626 23.537 1.00 0.00 C ATOM 419 NE2 HIS A 27 35.374 23.353 23.214 1.00 0.00 N ATOM 0 H HIS A 27 34.034 29.445 21.927 1.00 0.00 H new ATOM 0 HA HIS A 27 34.167 27.662 23.065 1.00 0.00 H new ATOM 0 HB2 HIS A 27 33.915 26.610 20.811 1.00 0.00 H new ATOM 0 HB3 HIS A 27 35.656 26.455 20.687 1.00 0.00 H new ATOM 0 HD2 HIS A 27 36.787 24.385 21.884 1.00 0.00 H new ATOM 0 HE1 HIS A 27 33.491 23.032 24.206 1.00 0.00 H new ATOM 0 HE2 HIS A 27 35.925 22.567 23.561 1.00 0.00 H new ATOM 427 N LYS A 28 36.045 27.646 24.583 1.00 0.00 N ATOM 428 CA LYS A 28 36.979 27.327 25.687 1.00 0.00 C ATOM 429 C LYS A 28 38.361 27.948 25.463 1.00 0.00 C ATOM 430 O LYS A 28 39.364 27.255 25.281 1.00 0.00 O ATOM 431 CB LYS A 28 36.959 25.801 25.964 1.00 0.00 C ATOM 432 CG LYS A 28 37.184 25.416 27.443 1.00 0.00 C ATOM 433 CD LYS A 28 38.612 25.560 27.997 1.00 0.00 C ATOM 434 CE LYS A 28 39.634 24.617 27.338 1.00 0.00 C ATOM 435 NZ LYS A 28 39.438 23.191 27.711 1.00 0.00 N1+ ATOM 0 H LYS A 28 35.169 28.034 24.934 1.00 0.00 H new ATOM 0 HA LYS A 28 36.644 27.797 26.611 1.00 0.00 H new ATOM 0 HB2 LYS A 28 36.000 25.398 25.639 1.00 0.00 H new ATOM 0 HB3 LYS A 28 37.728 25.324 25.356 1.00 0.00 H new ATOM 0 HG2 LYS A 28 36.521 26.026 28.056 1.00 0.00 H new ATOM 0 HG3 LYS A 28 36.874 24.379 27.573 1.00 0.00 H new ATOM 0 HD2 LYS A 28 38.942 26.590 27.861 1.00 0.00 H new ATOM 0 HD3 LYS A 28 38.596 25.370 29.070 1.00 0.00 H new ATOM 0 HE2 LYS A 28 39.564 24.716 26.255 1.00 0.00 H new ATOM 0 HE3 LYS A 28 40.640 24.926 27.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 40.155 22.606 27.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 39.532 23.086 28.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 38.490 22.882 27.416 1.00 0.00 H new ATOM 449 N ASP A 29 38.359 29.278 25.387 1.00 0.00 N ATOM 450 CA ASP A 29 39.498 30.110 24.993 1.00 0.00 C ATOM 451 C ASP A 29 39.314 31.538 25.548 1.00 0.00 C ATOM 452 O ASP A 29 38.827 32.456 24.878 1.00 0.00 O ATOM 453 CB ASP A 29 39.630 30.062 23.460 1.00 0.00 C ATOM 454 CG ASP A 29 41.031 30.400 22.949 1.00 0.00 C ATOM 455 OD1 ASP A 29 41.713 31.291 23.507 1.00 0.00 O ATOM 456 OD2 ASP A 29 41.481 29.734 21.982 1.00 0.00 O1- ATOM 0 H ASP A 29 37.530 29.829 25.607 1.00 0.00 H new ATOM 0 HA ASP A 29 40.430 29.735 25.415 1.00 0.00 H new ATOM 0 HB2 ASP A 29 39.358 29.065 23.112 1.00 0.00 H new ATOM 0 HB3 ASP A 29 38.916 30.759 23.021 1.00 0.00 H new ATOM 461 N TRP A 30 39.617 31.741 26.833 1.00 0.00 N ATOM 462 CA TRP A 30 39.369 32.998 27.527 1.00 0.00 C ATOM 463 C TRP A 30 40.221 34.127 26.931 1.00 0.00 C ATOM 464 O TRP A 30 39.780 35.273 26.889 1.00 0.00 O ATOM 465 CB TRP A 30 39.674 32.823 29.019 1.00 0.00 C ATOM 466 CG TRP A 30 39.326 31.513 29.643 1.00 0.00 C ATOM 467 CD1 TRP A 30 40.103 30.844 30.519 1.00 0.00 C ATOM 468 CD2 TRP A 30 38.115 30.719 29.492 1.00 0.00 C ATOM 469 NE1 TRP A 30 39.454 29.692 30.920 1.00 0.00 N ATOM 470 CE2 TRP A 30 38.216 29.569 30.327 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.954 30.847 28.709 1.00 0.00 C ATOM 472 CZ2 TRP A 30 37.192 28.617 30.409 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.905 29.922 28.799 1.00 0.00 C ATOM 474 CH2 TRP A 30 36.021 28.810 29.654 1.00 0.00 C ATOM 0 H TRP A 30 40.045 31.027 27.423 1.00 0.00 H new ATOM 0 HA TRP A 30 38.321 33.272 27.404 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.740 32.994 29.167 1.00 0.00 H new ATOM 0 HB3 TRP A 30 39.147 33.606 29.564 1.00 0.00 H new ATOM 0 HD1 TRP A 30 41.080 31.159 30.855 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.844 29.015 31.575 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.869 31.677 28.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 37.300 27.749 31.042 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 35.009 30.062 28.213 1.00 0.00 H new ATOM 0 HH2 TRP A 30 35.208 28.103 29.731 1.00 0.00 H new ATOM 485 N LYS A 31 41.385 33.782 26.368 1.00 0.00 N ATOM 486 CA LYS A 31 42.291 34.646 25.587 1.00 0.00 C ATOM 487 C LYS A 31 41.643 35.261 24.324 1.00 0.00 C ATOM 488 O LYS A 31 42.300 36.037 23.628 1.00 0.00 O ATOM 489 CB LYS A 31 43.575 33.870 25.216 1.00 0.00 C ATOM 490 CG LYS A 31 44.564 33.529 26.350 1.00 0.00 C ATOM 491 CD LYS A 31 44.074 32.467 27.350 1.00 0.00 C ATOM 492 CE LYS A 31 45.223 31.726 28.051 1.00 0.00 C ATOM 493 NZ LYS A 31 46.109 32.618 28.832 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.746 32.832 26.448 1.00 0.00 H new ATOM 0 HA LYS A 31 42.538 35.490 26.231 1.00 0.00 H new ATOM 0 HB2 LYS A 31 43.276 32.936 24.741 1.00 0.00 H new ATOM 0 HB3 LYS A 31 44.112 34.451 24.467 1.00 0.00 H new ATOM 0 HG2 LYS A 31 45.497 33.183 25.905 1.00 0.00 H new ATOM 0 HG3 LYS A 31 44.792 34.443 26.898 1.00 0.00 H new ATOM 0 HD2 LYS A 31 43.446 32.946 28.101 1.00 0.00 H new ATOM 0 HD3 LYS A 31 43.449 31.744 26.826 1.00 0.00 H new ATOM 0 HE2 LYS A 31 44.805 30.969 28.715 1.00 0.00 H new ATOM 0 HE3 LYS A 31 45.817 31.201 27.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 46.861 32.056 29.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 46.534 33.325 28.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 45.555 33.101 29.568 1.00 0.00 H new ATOM 507 N LYS A 32 40.357 34.985 24.051 1.00 0.00 N ATOM 508 CA LYS A 32 39.526 35.654 23.033 1.00 0.00 C ATOM 509 C LYS A 32 38.335 36.391 23.641 1.00 0.00 C ATOM 510 O LYS A 32 38.016 37.489 23.206 1.00 0.00 O ATOM 511 CB LYS A 32 39.034 34.621 22.012 1.00 0.00 C ATOM 512 CG LYS A 32 40.143 34.043 21.123 1.00 0.00 C ATOM 513 CD LYS A 32 40.652 35.035 20.064 1.00 0.00 C ATOM 514 CE LYS A 32 39.629 35.242 18.939 1.00 0.00 C ATOM 515 NZ LYS A 32 39.999 36.367 18.054 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.846 34.260 24.554 1.00 0.00 H new ATOM 0 HA LYS A 32 40.149 36.402 22.543 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.546 33.804 22.544 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.279 35.084 21.377 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.978 33.733 21.751 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.770 33.149 20.624 1.00 0.00 H new ATOM 0 HD2 LYS A 32 40.870 35.992 20.538 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.587 34.668 19.642 1.00 0.00 H new ATOM 0 HE2 LYS A 32 39.548 34.329 18.350 1.00 0.00 H new ATOM 0 HE3 LYS A 32 38.647 35.430 19.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 39.225 37.061 18.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 40.862 36.822 18.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 40.170 36.010 17.092 1.00 0.00 H new ATOM 529 N ILE A 33 37.728 35.863 24.708 1.00 0.00 N ATOM 530 CA ILE A 33 36.543 36.465 25.356 1.00 0.00 C ATOM 531 C ILE A 33 36.778 37.912 25.810 1.00 0.00 C ATOM 532 O ILE A 33 35.863 38.734 25.714 1.00 0.00 O ATOM 533 CB ILE A 33 36.035 35.572 26.510 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.615 34.191 25.977 1.00 0.00 C ATOM 535 CG2 ILE A 33 34.839 36.230 27.222 1.00 0.00 C ATOM 536 CD1 ILE A 33 34.951 33.274 27.006 1.00 0.00 C ATOM 0 H ILE A 33 38.041 35.001 25.154 1.00 0.00 H new ATOM 0 HA ILE A 33 35.760 36.518 24.600 1.00 0.00 H new ATOM 0 HB ILE A 33 36.850 35.450 27.223 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.928 34.334 25.143 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.497 33.688 25.580 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.497 35.584 28.031 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.144 37.193 27.631 1.00 0.00 H new ATOM 0 HG23 ILE A 33 34.028 36.379 26.509 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.692 32.326 26.535 1.00 0.00 H new ATOM 0 HD12 ILE A 33 35.640 33.093 27.831 1.00 0.00 H new ATOM 0 HD13 ILE A 33 34.047 33.749 27.387 1.00 0.00 H new ATOM 548 N LYS A 34 38.004 38.260 26.216 1.00 0.00 N ATOM 549 CA LYS A 34 38.364 39.649 26.556 1.00 0.00 C ATOM 550 C LYS A 34 38.018 40.658 25.454 1.00 0.00 C ATOM 551 O LYS A 34 37.573 41.757 25.767 1.00 0.00 O ATOM 552 CB LYS A 34 39.841 39.750 26.978 1.00 0.00 C ATOM 553 CG LYS A 34 40.910 39.918 25.883 1.00 0.00 C ATOM 554 CD LYS A 34 41.053 38.739 24.909 1.00 0.00 C ATOM 555 CE LYS A 34 42.013 39.093 23.761 1.00 0.00 C ATOM 556 NZ LYS A 34 43.419 39.273 24.203 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.772 37.596 26.319 1.00 0.00 H new ATOM 0 HA LYS A 34 37.745 39.925 27.409 1.00 0.00 H new ATOM 0 HB2 LYS A 34 39.933 40.593 27.662 1.00 0.00 H new ATOM 0 HB3 LYS A 34 40.086 38.851 27.545 1.00 0.00 H new ATOM 0 HG2 LYS A 34 40.678 40.815 25.308 1.00 0.00 H new ATOM 0 HG3 LYS A 34 41.873 40.088 26.364 1.00 0.00 H new ATOM 0 HD2 LYS A 34 41.424 37.864 25.442 1.00 0.00 H new ATOM 0 HD3 LYS A 34 40.076 38.475 24.504 1.00 0.00 H new ATOM 0 HE2 LYS A 34 41.974 38.305 23.009 1.00 0.00 H new ATOM 0 HE3 LYS A 34 41.671 40.010 23.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 44.013 39.510 23.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 43.468 40.044 24.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.762 38.392 24.636 1.00 0.00 H new ATOM 570 N GLU A 35 38.163 40.235 24.199 1.00 0.00 N ATOM 571 CA GLU A 35 37.934 41.030 22.979 1.00 0.00 C ATOM 572 C GLU A 35 36.442 41.210 22.648 1.00 0.00 C ATOM 573 O GLU A 35 36.083 42.058 21.827 1.00 0.00 O ATOM 574 CB GLU A 35 38.744 40.445 21.789 1.00 0.00 C ATOM 575 CG GLU A 35 37.960 39.634 20.731 1.00 0.00 C ATOM 576 CD GLU A 35 38.858 38.887 19.722 1.00 0.00 C ATOM 577 OE1 GLU A 35 39.926 38.347 20.086 1.00 0.00 O ATOM 578 OE2 GLU A 35 38.486 38.771 18.528 1.00 0.00 O1- ATOM 0 H GLU A 35 38.458 39.282 23.988 1.00 0.00 H new ATOM 0 HA GLU A 35 38.303 42.037 23.172 1.00 0.00 H new ATOM 0 HB2 GLU A 35 39.242 41.271 21.281 1.00 0.00 H new ATOM 0 HB3 GLU A 35 39.526 39.803 22.195 1.00 0.00 H new ATOM 0 HG2 GLU A 35 37.324 38.911 21.241 1.00 0.00 H new ATOM 0 HG3 GLU A 35 37.301 40.309 20.185 1.00 0.00 H new ATOM 585 N TYR A 36 35.559 40.428 23.278 1.00 0.00 N ATOM 586 CA TYR A 36 34.112 40.575 23.138 1.00 0.00 C ATOM 587 C TYR A 36 33.572 41.600 24.136 1.00 0.00 C ATOM 588 O TYR A 36 32.944 42.587 23.755 1.00 0.00 O ATOM 589 CB TYR A 36 33.452 39.200 23.287 1.00 0.00 C ATOM 590 CG TYR A 36 31.970 39.213 22.997 1.00 0.00 C ATOM 591 CD1 TYR A 36 31.036 38.994 24.027 1.00 0.00 C ATOM 592 CD2 TYR A 36 31.530 39.431 21.677 1.00 0.00 C ATOM 593 CE1 TYR A 36 29.660 38.984 23.724 1.00 0.00 C ATOM 594 CE2 TYR A 36 30.154 39.453 21.382 1.00 0.00 C ATOM 595 CZ TYR A 36 29.212 39.228 22.408 1.00 0.00 C ATOM 596 OH TYR A 36 27.881 39.260 22.140 1.00 0.00 O ATOM 0 H TYR A 36 35.834 39.670 23.903 1.00 0.00 H new ATOM 0 HA TYR A 36 33.870 40.959 22.147 1.00 0.00 H new ATOM 0 HB2 TYR A 36 33.941 38.496 22.614 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.613 38.836 24.302 1.00 0.00 H new ATOM 0 HD1 TYR A 36 31.371 38.835 25.041 1.00 0.00 H new ATOM 0 HD2 TYR A 36 32.252 39.582 20.888 1.00 0.00 H new ATOM 0 HE1 TYR A 36 28.941 38.788 24.506 1.00 0.00 H new ATOM 0 HE2 TYR A 36 29.820 39.642 20.372 1.00 0.00 H new ATOM 0 HH TYR A 36 27.744 39.441 21.187 1.00 0.00 H new ATOM 606 N ILE A 37 33.874 41.393 25.420 1.00 0.00 N ATOM 607 CA ILE A 37 33.440 42.285 26.508 1.00 0.00 C ATOM 608 C ILE A 37 34.124 43.675 26.432 1.00 0.00 C ATOM 609 O ILE A 37 33.442 44.690 26.612 1.00 0.00 O ATOM 610 CB ILE A 37 33.619 41.579 27.877 1.00 0.00 C ATOM 611 CG1 ILE A 37 32.543 40.472 28.051 1.00 0.00 C ATOM 612 CG2 ILE A 37 33.522 42.544 29.069 1.00 0.00 C ATOM 613 CD1 ILE A 37 33.064 39.095 27.666 1.00 0.00 C ATOM 0 H ILE A 37 34.429 40.599 25.740 1.00 0.00 H new ATOM 0 HA ILE A 37 32.376 42.491 26.389 1.00 0.00 H new ATOM 0 HB ILE A 37 34.622 41.152 27.871 1.00 0.00 H new ATOM 0 HG12 ILE A 37 32.207 40.454 29.088 1.00 0.00 H new ATOM 0 HG13 ILE A 37 31.674 40.714 27.439 1.00 0.00 H new ATOM 0 HG21 ILE A 37 33.656 41.989 29.998 1.00 0.00 H new ATOM 0 HG22 ILE A 37 34.298 43.304 28.986 1.00 0.00 H new ATOM 0 HG23 ILE A 37 32.543 43.023 29.070 1.00 0.00 H new ATOM 0 HD11 ILE A 37 32.275 38.356 27.805 1.00 0.00 H new ATOM 0 HD12 ILE A 37 33.374 39.102 26.621 1.00 0.00 H new ATOM 0 HD13 ILE A 37 33.916 38.839 28.296 1.00 0.00 H new ATOM 625 N GLY A 38 35.436 43.746 26.147 1.00 0.00 N ATOM 626 CA GLY A 38 36.186 45.006 26.001 1.00 0.00 C ATOM 627 C GLY A 38 37.671 44.810 25.651 1.00 0.00 C ATOM 628 O GLY A 38 38.019 44.555 24.499 1.00 0.00 O ATOM 0 H GLY A 38 36.014 42.917 26.010 1.00 0.00 H new ATOM 0 HA2 GLY A 38 35.716 45.609 25.224 1.00 0.00 H new ATOM 0 HA3 GLY A 38 36.113 45.571 26.931 1.00 0.00 H new ATOM 682 N VAL A 42 41.841 38.941 31.082 1.00 0.00 N ATOM 683 CA VAL A 42 41.383 37.531 31.124 1.00 0.00 C ATOM 684 C VAL A 42 41.060 36.948 32.515 1.00 0.00 C ATOM 685 O VAL A 42 40.077 36.216 32.624 1.00 0.00 O ATOM 686 CB VAL A 42 42.306 36.596 30.301 1.00 0.00 C ATOM 687 CG1 VAL A 42 41.889 35.128 30.388 1.00 0.00 C ATOM 688 CG2 VAL A 42 42.386 36.976 28.819 1.00 0.00 C ATOM 0 HA VAL A 42 40.406 37.574 30.642 1.00 0.00 H new ATOM 0 HB VAL A 42 43.287 36.727 30.757 1.00 0.00 H new ATOM 0 HG11 VAL A 42 42.571 34.520 29.793 1.00 0.00 H new ATOM 0 HG12 VAL A 42 41.924 34.801 31.427 1.00 0.00 H new ATOM 0 HG13 VAL A 42 40.874 35.015 30.006 1.00 0.00 H new ATOM 0 HG21 VAL A 42 43.048 36.282 28.301 1.00 0.00 H new ATOM 0 HG22 VAL A 42 41.391 36.927 28.377 1.00 0.00 H new ATOM 0 HG23 VAL A 42 42.776 37.989 28.724 1.00 0.00 H new ATOM 698 N VAL A 43 41.806 37.250 33.579 1.00 0.00 N ATOM 699 CA VAL A 43 41.694 36.583 34.902 1.00 0.00 C ATOM 700 C VAL A 43 40.287 36.585 35.516 1.00 0.00 C ATOM 701 O VAL A 43 39.808 35.558 35.996 1.00 0.00 O ATOM 702 CB VAL A 43 42.675 37.197 35.917 1.00 0.00 C ATOM 703 CG1 VAL A 43 44.127 36.991 35.468 1.00 0.00 C ATOM 704 CG2 VAL A 43 42.446 38.679 36.245 1.00 0.00 C ATOM 0 H VAL A 43 42.522 37.977 33.558 1.00 0.00 H new ATOM 0 HA VAL A 43 41.944 35.542 34.695 1.00 0.00 H new ATOM 0 HB VAL A 43 42.474 36.656 36.842 1.00 0.00 H new ATOM 0 HG11 VAL A 43 44.801 37.434 36.202 1.00 0.00 H new ATOM 0 HG12 VAL A 43 44.334 35.924 35.383 1.00 0.00 H new ATOM 0 HG13 VAL A 43 44.280 37.469 34.500 1.00 0.00 H new ATOM 0 HG21 VAL A 43 43.191 39.011 36.969 1.00 0.00 H new ATOM 0 HG22 VAL A 43 42.536 39.271 35.334 1.00 0.00 H new ATOM 0 HG23 VAL A 43 41.449 38.809 36.665 1.00 0.00 H new ATOM 714 N GLN A 44 39.611 37.727 35.464 1.00 0.00 N ATOM 715 CA GLN A 44 38.219 37.941 35.900 1.00 0.00 C ATOM 716 C GLN A 44 37.241 37.123 35.050 1.00 0.00 C ATOM 717 O GLN A 44 36.274 36.574 35.571 1.00 0.00 O ATOM 718 CB GLN A 44 37.835 39.442 35.915 1.00 0.00 C ATOM 719 CG GLN A 44 38.828 40.459 35.314 1.00 0.00 C ATOM 720 CD GLN A 44 39.237 40.129 33.885 1.00 0.00 C ATOM 721 OE1 GLN A 44 38.318 39.778 33.025 1.00 0.00 O flip ATOM 722 NE2 GLN A 44 40.398 39.997 33.550 1.00 0.00 N flip ATOM 0 H GLN A 44 40.034 38.580 35.098 1.00 0.00 H new ATOM 0 HA GLN A 44 38.148 37.587 36.928 1.00 0.00 H new ATOM 0 HB2 GLN A 44 36.889 39.548 35.384 1.00 0.00 H new ATOM 0 HB3 GLN A 44 37.653 39.728 36.951 1.00 0.00 H new ATOM 0 HG2 GLN A 44 38.378 41.452 35.336 1.00 0.00 H new ATOM 0 HG3 GLN A 44 39.720 40.499 35.940 1.00 0.00 H new ATOM 0 HE21 GLN A 44 41.147 40.259 34.191 1.00 0.00 H new ATOM 0 HE22 GLN A 44 40.623 39.624 32.628 1.00 0.00 H new ATOM 731 N ILE A 45 37.495 37.005 33.745 1.00 0.00 N ATOM 732 CA ILE A 45 36.724 36.152 32.835 1.00 0.00 C ATOM 733 C ILE A 45 36.978 34.674 33.105 1.00 0.00 C ATOM 734 O ILE A 45 36.050 33.893 32.966 1.00 0.00 O ATOM 735 CB ILE A 45 36.976 36.550 31.361 1.00 0.00 C ATOM 736 CG1 ILE A 45 36.281 37.893 31.050 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.511 35.468 30.368 1.00 0.00 C ATOM 738 CD1 ILE A 45 36.820 38.662 29.834 1.00 0.00 C ATOM 0 H ILE A 45 38.253 37.507 33.283 1.00 0.00 H new ATOM 0 HA ILE A 45 35.663 36.314 33.027 1.00 0.00 H new ATOM 0 HB ILE A 45 38.054 36.656 31.236 1.00 0.00 H new ATOM 0 HG12 ILE A 45 35.219 37.703 30.894 1.00 0.00 H new ATOM 0 HG13 ILE A 45 36.364 38.535 31.927 1.00 0.00 H new ATOM 0 HG21 ILE A 45 36.711 35.799 29.349 1.00 0.00 H new ATOM 0 HG22 ILE A 45 37.051 34.541 30.561 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.441 35.297 30.490 1.00 0.00 H new ATOM 0 HD11 ILE A 45 36.258 39.588 29.711 1.00 0.00 H new ATOM 0 HD12 ILE A 45 37.874 38.895 29.988 1.00 0.00 H new ATOM 0 HD13 ILE A 45 36.711 38.050 28.939 1.00 0.00 H new ATOM 750 N ARG A 46 38.170 34.277 33.549 1.00 0.00 N ATOM 751 CA ARG A 46 38.455 32.870 33.884 1.00 0.00 C ATOM 752 C ARG A 46 37.625 32.371 35.067 1.00 0.00 C ATOM 753 O ARG A 46 37.004 31.314 34.996 1.00 0.00 O ATOM 754 CB ARG A 46 39.949 32.710 34.158 1.00 0.00 C ATOM 755 CG ARG A 46 40.305 31.226 34.300 1.00 0.00 C ATOM 756 CD ARG A 46 41.763 30.979 33.924 1.00 0.00 C ATOM 757 NE ARG A 46 42.185 29.632 34.335 1.00 0.00 N ATOM 758 CZ ARG A 46 42.584 29.253 35.534 1.00 0.00 C ATOM 759 NH1 ARG A 46 42.690 30.074 36.533 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 42.876 28.014 35.793 1.00 0.00 N ATOM 0 H ARG A 46 38.960 34.907 33.688 1.00 0.00 H new ATOM 0 HA ARG A 46 38.171 32.255 33.030 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.525 33.153 33.346 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.219 33.245 35.069 1.00 0.00 H new ATOM 0 HG2 ARG A 46 40.130 30.902 35.326 1.00 0.00 H new ATOM 0 HG3 ARG A 46 39.654 30.629 33.661 1.00 0.00 H new ATOM 0 HD2 ARG A 46 41.890 31.093 32.847 1.00 0.00 H new ATOM 0 HD3 ARG A 46 42.398 31.726 34.401 1.00 0.00 H new ATOM 0 HE ARG A 46 42.167 28.911 33.614 1.00 0.00 H new ATOM 0 HH11 ARG A 46 42.460 31.060 36.409 1.00 0.00 H new ATOM 0 HH12 ARG A 46 43.003 29.733 37.442 1.00 0.00 H new ATOM 0 HH21 ARG A 46 42.799 27.308 35.061 1.00 0.00 H new ATOM 0 HH22 ARG A 46 43.182 27.747 36.729 1.00 0.00 H new ATOM 774 N SER A 47 37.591 33.160 36.137 1.00 0.00 N ATOM 775 CA SER A 47 36.801 32.842 37.337 1.00 0.00 C ATOM 776 C SER A 47 35.292 32.960 37.109 1.00 0.00 C ATOM 777 O SER A 47 34.541 32.129 37.613 1.00 0.00 O ATOM 778 CB SER A 47 37.253 33.680 38.533 1.00 0.00 C ATOM 779 OG SER A 47 37.249 35.074 38.273 1.00 0.00 O ATOM 0 H SER A 47 38.107 34.037 36.203 1.00 0.00 H new ATOM 0 HA SER A 47 36.992 31.793 37.564 1.00 0.00 H new ATOM 0 HB2 SER A 47 36.600 33.473 39.381 1.00 0.00 H new ATOM 0 HB3 SER A 47 38.258 33.374 38.823 1.00 0.00 H new ATOM 0 HG SER A 47 36.842 35.242 37.397 1.00 0.00 H new ATOM 785 N HIS A 48 34.827 33.922 36.304 1.00 0.00 N ATOM 786 CA HIS A 48 33.414 33.972 35.905 1.00 0.00 C ATOM 787 C HIS A 48 33.036 32.885 34.903 1.00 0.00 C ATOM 788 O HIS A 48 31.923 32.378 34.991 1.00 0.00 O ATOM 789 CB HIS A 48 33.037 35.362 35.381 1.00 0.00 C ATOM 790 CG HIS A 48 32.092 36.077 36.309 1.00 0.00 C ATOM 791 ND1 HIS A 48 32.307 36.252 37.677 1.00 0.00 N ATOM 792 CD2 HIS A 48 30.926 36.692 35.958 1.00 0.00 C ATOM 793 CE1 HIS A 48 31.270 36.978 38.114 1.00 0.00 C ATOM 794 NE2 HIS A 48 30.421 37.254 37.110 1.00 0.00 N ATOM 0 H HIS A 48 35.402 34.671 35.918 1.00 0.00 H new ATOM 0 HA HIS A 48 32.834 33.773 36.806 1.00 0.00 H new ATOM 0 HB2 HIS A 48 33.940 35.959 35.253 1.00 0.00 H new ATOM 0 HB3 HIS A 48 32.576 35.266 34.398 1.00 0.00 H new ATOM 0 HD2 HIS A 48 30.486 36.731 34.972 1.00 0.00 H new ATOM 0 HE1 HIS A 48 31.134 37.299 39.136 1.00 0.00 H new ATOM 0 HE2 HIS A 48 29.554 37.786 37.187 1.00 0.00 H new ATOM 802 N ALA A 49 33.942 32.468 34.009 1.00 0.00 N ATOM 803 CA ALA A 49 33.699 31.375 33.075 1.00 0.00 C ATOM 804 C ALA A 49 33.270 30.124 33.842 1.00 0.00 C ATOM 805 O ALA A 49 32.168 29.629 33.654 1.00 0.00 O ATOM 806 CB ALA A 49 34.913 31.125 32.164 1.00 0.00 C ATOM 0 H ALA A 49 34.868 32.886 33.918 1.00 0.00 H new ATOM 0 HA ALA A 49 32.882 31.655 32.410 1.00 0.00 H new ATOM 0 HB1 ALA A 49 34.693 30.303 31.482 1.00 0.00 H new ATOM 0 HB2 ALA A 49 35.128 32.026 31.589 1.00 0.00 H new ATOM 0 HB3 ALA A 49 35.779 30.868 32.774 1.00 0.00 H new ATOM 812 N GLN A 50 34.052 29.693 34.823 1.00 0.00 N ATOM 813 CA GLN A 50 33.702 28.581 35.714 1.00 0.00 C ATOM 814 C GLN A 50 32.263 28.629 36.297 1.00 0.00 C ATOM 815 O GLN A 50 31.676 27.572 36.521 1.00 0.00 O ATOM 816 CB GLN A 50 34.733 28.558 36.841 1.00 0.00 C ATOM 817 CG GLN A 50 36.155 28.184 36.378 1.00 0.00 C ATOM 818 CD GLN A 50 37.236 28.469 37.421 1.00 0.00 C ATOM 819 OE1 GLN A 50 37.014 28.489 38.627 1.00 0.00 O ATOM 820 NE2 GLN A 50 38.464 28.682 37.010 1.00 0.00 N ATOM 0 H GLN A 50 34.961 30.108 35.030 1.00 0.00 H new ATOM 0 HA GLN A 50 33.717 27.669 35.118 1.00 0.00 H new ATOM 0 HB2 GLN A 50 34.762 29.540 37.314 1.00 0.00 H new ATOM 0 HB3 GLN A 50 34.410 27.847 37.601 1.00 0.00 H new ATOM 0 HG2 GLN A 50 36.178 27.124 36.124 1.00 0.00 H new ATOM 0 HG3 GLN A 50 36.388 28.735 35.467 1.00 0.00 H new ATOM 0 HE21 GLN A 50 38.677 28.671 36.013 1.00 0.00 H new ATOM 0 HE22 GLN A 50 39.205 28.858 37.688 1.00 0.00 H new ATOM 829 N LYS A 51 31.620 29.799 36.461 1.00 0.00 N ATOM 830 CA LYS A 51 30.196 29.898 36.830 1.00 0.00 C ATOM 831 C LYS A 51 29.247 29.267 35.800 1.00 0.00 C ATOM 832 O LYS A 51 28.278 28.631 36.215 1.00 0.00 O ATOM 833 CB LYS A 51 29.839 31.377 37.044 1.00 0.00 C ATOM 834 CG LYS A 51 28.594 31.621 37.907 1.00 0.00 C ATOM 835 CD LYS A 51 28.784 31.269 39.394 1.00 0.00 C ATOM 836 CE LYS A 51 27.858 32.180 40.205 1.00 0.00 C ATOM 837 NZ LYS A 51 27.904 31.926 41.666 1.00 0.00 N1+ ATOM 0 H LYS A 51 32.074 30.704 36.341 1.00 0.00 H new ATOM 0 HA LYS A 51 30.060 29.328 37.749 1.00 0.00 H new ATOM 0 HB2 LYS A 51 30.689 31.878 37.508 1.00 0.00 H new ATOM 0 HB3 LYS A 51 29.686 31.844 36.071 1.00 0.00 H new ATOM 0 HG2 LYS A 51 28.308 32.670 37.826 1.00 0.00 H new ATOM 0 HG3 LYS A 51 27.767 31.034 37.508 1.00 0.00 H new ATOM 0 HD2 LYS A 51 28.544 30.221 39.574 1.00 0.00 H new ATOM 0 HD3 LYS A 51 29.822 31.414 39.693 1.00 0.00 H new ATOM 0 HE2 LYS A 51 28.129 33.219 40.017 1.00 0.00 H new ATOM 0 HE3 LYS A 51 26.834 32.049 39.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 27.254 32.577 42.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 27.618 30.944 41.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 28.872 32.079 42.015 1.00 0.00 H new ATOM 851 N TYR A 52 29.529 29.358 34.490 1.00 0.00 N ATOM 852 CA TYR A 52 28.733 28.662 33.465 1.00 0.00 C ATOM 853 C TYR A 52 28.763 27.142 33.716 1.00 0.00 C ATOM 854 O TYR A 52 27.741 26.467 33.629 1.00 0.00 O ATOM 855 CB TYR A 52 29.199 29.010 32.027 1.00 0.00 C ATOM 856 CG TYR A 52 30.129 28.008 31.343 1.00 0.00 C ATOM 857 CD1 TYR A 52 31.503 28.279 31.211 1.00 0.00 C ATOM 858 CD2 TYR A 52 29.635 26.767 30.886 1.00 0.00 C ATOM 859 CE1 TYR A 52 32.390 27.300 30.747 1.00 0.00 C ATOM 860 CE2 TYR A 52 30.521 25.779 30.411 1.00 0.00 C ATOM 861 CZ TYR A 52 31.908 26.035 30.360 1.00 0.00 C ATOM 862 OH TYR A 52 32.785 25.073 29.965 1.00 0.00 O ATOM 0 H TYR A 52 30.303 29.907 34.115 1.00 0.00 H new ATOM 0 HA TYR A 52 27.703 29.009 33.547 1.00 0.00 H new ATOM 0 HB2 TYR A 52 28.314 29.132 31.403 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.703 29.976 32.058 1.00 0.00 H new ATOM 0 HD1 TYR A 52 31.879 29.257 31.472 1.00 0.00 H new ATOM 0 HD2 TYR A 52 28.573 26.574 30.900 1.00 0.00 H new ATOM 0 HE1 TYR A 52 33.446 27.516 30.686 1.00 0.00 H new ATOM 0 HE2 TYR A 52 30.137 24.823 30.085 1.00 0.00 H new ATOM 0 HH TYR A 52 32.293 24.258 29.732 1.00 0.00 H new ATOM 872 N PHE A 53 29.934 26.601 34.070 1.00 0.00 N ATOM 873 CA PHE A 53 30.146 25.168 34.291 1.00 0.00 C ATOM 874 C PHE A 53 29.383 24.649 35.522 1.00 0.00 C ATOM 875 O PHE A 53 28.885 23.521 35.509 1.00 0.00 O ATOM 876 CB PHE A 53 31.657 24.930 34.407 1.00 0.00 C ATOM 877 CG PHE A 53 32.047 23.497 34.689 1.00 0.00 C ATOM 878 CD1 PHE A 53 32.276 23.074 36.014 1.00 0.00 C ATOM 879 CD2 PHE A 53 32.185 22.585 33.629 1.00 0.00 C ATOM 880 CE1 PHE A 53 32.632 21.740 36.276 1.00 0.00 C ATOM 881 CE2 PHE A 53 32.552 21.255 33.891 1.00 0.00 C ATOM 882 CZ PHE A 53 32.770 20.830 35.213 1.00 0.00 C ATOM 0 H PHE A 53 30.776 27.158 34.213 1.00 0.00 H new ATOM 0 HA PHE A 53 29.746 24.604 33.449 1.00 0.00 H new ATOM 0 HB2 PHE A 53 32.134 25.247 33.480 1.00 0.00 H new ATOM 0 HB3 PHE A 53 32.052 25.564 35.201 1.00 0.00 H new ATOM 0 HD1 PHE A 53 32.178 23.776 36.829 1.00 0.00 H new ATOM 0 HD2 PHE A 53 32.009 22.907 32.613 1.00 0.00 H new ATOM 0 HE1 PHE A 53 32.799 21.414 37.292 1.00 0.00 H new ATOM 0 HE2 PHE A 53 32.667 20.557 33.075 1.00 0.00 H new ATOM 0 HZ PHE A 53 33.044 19.804 35.412 1.00 0.00 H new