USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=6 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= 0.162 USER MOD Single : A 16 HIS : no HD1:sc= -0.0849 K(o=-0.085,f=-0.59) 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+ -175:sc= 0 (180deg=-0.0274) 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+ 167:sc= -0.0276 (180deg=-0.217) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -3.53! C(o=-3.5!,f=-3.3!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=-0.5) USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-0.75) 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 29.575 42.777 35.951 1.00 0.00 N ATOM 185 CA THR A 12 28.215 43.198 36.352 1.00 0.00 C ATOM 186 C THR A 12 27.210 42.079 36.046 1.00 0.00 C ATOM 187 O THR A 12 27.459 41.250 35.162 1.00 0.00 O ATOM 188 CB THR A 12 27.748 44.521 35.705 1.00 0.00 C ATOM 189 OG1 THR A 12 27.049 44.283 34.504 1.00 0.00 O ATOM 190 CG2 THR A 12 28.864 45.505 35.365 1.00 0.00 C ATOM 0 HA THR A 12 28.260 43.388 37.424 1.00 0.00 H new ATOM 0 HB THR A 12 27.117 44.967 36.474 1.00 0.00 H new ATOM 0 HG1 THR A 12 26.764 45.137 34.117 1.00 0.00 H new ATOM 0 HG21 THR A 12 28.435 46.401 34.916 1.00 0.00 H new ATOM 0 HG22 THR A 12 29.400 45.776 36.275 1.00 0.00 H new ATOM 0 HG23 THR A 12 29.555 45.042 34.661 1.00 0.00 H new ATOM 198 N ASP A 13 26.052 42.069 36.715 1.00 0.00 N ATOM 199 CA ASP A 13 24.987 41.074 36.492 1.00 0.00 C ATOM 200 C ASP A 13 24.283 41.177 35.119 1.00 0.00 C ATOM 201 O ASP A 13 23.452 40.328 34.796 1.00 0.00 O ATOM 202 CB ASP A 13 23.965 41.080 37.647 1.00 0.00 C ATOM 203 CG ASP A 13 24.471 40.517 38.986 1.00 0.00 C ATOM 204 OD1 ASP A 13 23.615 40.098 39.805 1.00 0.00 O ATOM 205 OD2 ASP A 13 25.697 40.485 39.249 1.00 0.00 O1- ATOM 0 H ASP A 13 25.822 42.755 37.433 1.00 0.00 H new ATOM 0 HA ASP A 13 25.498 40.111 36.476 1.00 0.00 H new ATOM 0 HB2 ASP A 13 23.631 42.105 37.807 1.00 0.00 H new ATOM 0 HB3 ASP A 13 23.092 40.505 37.339 1.00 0.00 H new ATOM 210 N ALA A 14 24.600 42.188 34.303 1.00 0.00 N ATOM 211 CA ALA A 14 24.199 42.269 32.891 1.00 0.00 C ATOM 212 C ALA A 14 25.372 42.000 31.930 1.00 0.00 C ATOM 213 O ALA A 14 25.162 41.641 30.771 1.00 0.00 O ATOM 214 CB ALA A 14 23.619 43.664 32.637 1.00 0.00 C ATOM 0 H ALA A 14 25.153 42.989 34.609 1.00 0.00 H new ATOM 0 HA ALA A 14 23.455 41.496 32.697 1.00 0.00 H new ATOM 0 HB1 ALA A 14 23.314 43.747 31.594 1.00 0.00 H new ATOM 0 HB2 ALA A 14 22.754 43.821 33.281 1.00 0.00 H new ATOM 0 HB3 ALA A 14 24.376 44.418 32.855 1.00 0.00 H new ATOM 220 N GLU A 15 26.616 42.171 32.387 1.00 0.00 N ATOM 221 CA GLU A 15 27.811 42.030 31.558 1.00 0.00 C ATOM 222 C GLU A 15 28.228 40.560 31.450 1.00 0.00 C ATOM 223 O GLU A 15 28.724 40.131 30.408 1.00 0.00 O ATOM 224 CB GLU A 15 28.946 42.875 32.155 1.00 0.00 C ATOM 225 CG GLU A 15 30.097 43.104 31.161 1.00 0.00 C ATOM 226 CD GLU A 15 29.972 44.432 30.384 1.00 0.00 C ATOM 227 OE1 GLU A 15 28.902 45.089 30.391 1.00 0.00 O ATOM 228 OE2 GLU A 15 30.949 44.835 29.716 1.00 0.00 O1- ATOM 0 H GLU A 15 26.821 42.414 33.356 1.00 0.00 H new ATOM 0 HA GLU A 15 27.591 42.386 30.551 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.548 43.839 32.473 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.333 42.380 33.046 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.043 43.094 31.702 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.127 42.277 30.452 1.00 0.00 H new ATOM 235 N HIS A 16 27.975 39.767 32.501 1.00 0.00 N ATOM 236 CA HIS A 16 28.281 38.335 32.539 1.00 0.00 C ATOM 237 C HIS A 16 27.647 37.604 31.345 1.00 0.00 C ATOM 238 O HIS A 16 28.284 36.760 30.715 1.00 0.00 O ATOM 239 CB HIS A 16 27.849 37.739 33.899 1.00 0.00 C ATOM 240 CG HIS A 16 26.605 36.876 33.853 1.00 0.00 C ATOM 241 ND1 HIS A 16 25.307 37.360 33.673 1.00 0.00 N ATOM 242 CD2 HIS A 16 26.564 35.511 33.853 1.00 0.00 C ATOM 243 CE1 HIS A 16 24.521 36.278 33.532 1.00 0.00 C ATOM 244 NE2 HIS A 16 25.248 35.156 33.657 1.00 0.00 N ATOM 0 H HIS A 16 27.546 40.110 33.360 1.00 0.00 H new ATOM 0 HA HIS A 16 29.358 38.196 32.447 1.00 0.00 H new ATOM 0 HB2 HIS A 16 28.672 37.144 34.296 1.00 0.00 H new ATOM 0 HB3 HIS A 16 27.680 38.557 34.600 1.00 0.00 H new ATOM 0 HD2 HIS A 16 27.401 34.840 33.982 1.00 0.00 H new ATOM 0 HE1 HIS A 16 23.458 36.307 33.345 1.00 0.00 H new ATOM 0 HE2 HIS A 16 24.887 34.203 33.614 1.00 0.00 H new ATOM 252 N ALA A 17 26.443 38.028 30.952 1.00 0.00 N ATOM 253 CA ALA A 17 25.708 37.509 29.810 1.00 0.00 C ATOM 254 C ALA A 17 26.517 37.557 28.499 1.00 0.00 C ATOM 255 O ALA A 17 26.330 36.684 27.658 1.00 0.00 O ATOM 256 CB ALA A 17 24.399 38.302 29.710 1.00 0.00 C ATOM 0 H ALA A 17 25.941 38.769 31.442 1.00 0.00 H new ATOM 0 HA ALA A 17 25.501 36.450 29.962 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.818 37.940 28.862 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.823 38.171 30.626 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.624 39.359 29.571 1.00 0.00 H new ATOM 262 N LYS A 18 27.462 38.502 28.336 1.00 0.00 N ATOM 263 CA LYS A 18 28.364 38.587 27.180 1.00 0.00 C ATOM 264 C LYS A 18 29.480 37.541 27.200 1.00 0.00 C ATOM 265 O LYS A 18 29.848 36.995 26.162 1.00 0.00 O ATOM 266 CB LYS A 18 28.954 39.984 27.126 1.00 0.00 C ATOM 267 CG LYS A 18 27.830 41.009 26.942 1.00 0.00 C ATOM 268 CD LYS A 18 28.524 42.315 26.632 1.00 0.00 C ATOM 269 CE LYS A 18 27.513 43.443 26.446 1.00 0.00 C ATOM 270 NZ LYS A 18 28.171 44.691 26.004 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.620 39.241 29.021 1.00 0.00 H new ATOM 0 HA LYS A 18 27.775 38.378 26.287 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.504 40.193 28.043 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.666 40.058 26.304 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.161 40.718 26.132 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.222 41.091 27.843 1.00 0.00 H new ATOM 0 HD2 LYS A 18 29.210 42.567 27.441 1.00 0.00 H new ATOM 0 HD3 LYS A 18 29.123 42.207 25.728 1.00 0.00 H new ATOM 0 HE2 LYS A 18 26.764 43.145 25.712 1.00 0.00 H new ATOM 0 HE3 LYS A 18 26.987 43.620 27.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 27.456 45.438 25.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.868 44.987 26.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 28.652 44.527 25.097 1.00 0.00 H new ATOM 284 N PHE A 19 30.001 37.219 28.381 1.00 0.00 N ATOM 285 CA PHE A 19 30.959 36.118 28.571 1.00 0.00 C ATOM 286 C PHE A 19 30.339 34.791 28.124 1.00 0.00 C ATOM 287 O PHE A 19 31.003 33.997 27.458 1.00 0.00 O ATOM 288 CB PHE A 19 31.490 36.125 30.027 1.00 0.00 C ATOM 289 CG PHE A 19 31.142 34.949 30.935 1.00 0.00 C ATOM 290 CD1 PHE A 19 30.449 35.178 32.139 1.00 0.00 C ATOM 291 CD2 PHE A 19 31.514 33.628 30.611 1.00 0.00 C ATOM 292 CE1 PHE A 19 30.041 34.106 32.947 1.00 0.00 C ATOM 293 CE2 PHE A 19 31.062 32.552 31.386 1.00 0.00 C ATOM 294 CZ PHE A 19 30.315 32.793 32.547 1.00 0.00 C ATOM 0 H PHE A 19 29.773 37.714 29.243 1.00 0.00 H new ATOM 0 HA PHE A 19 31.833 36.258 27.935 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.577 36.200 29.983 1.00 0.00 H new ATOM 0 HB3 PHE A 19 31.127 37.034 30.508 1.00 0.00 H new ATOM 0 HD1 PHE A 19 30.229 36.190 32.444 1.00 0.00 H new ATOM 0 HD2 PHE A 19 32.152 33.444 29.759 1.00 0.00 H new ATOM 0 HE1 PHE A 19 29.518 34.293 33.873 1.00 0.00 H new ATOM 0 HE2 PHE A 19 31.289 31.539 31.089 1.00 0.00 H new ATOM 0 HZ PHE A 19 29.950 31.964 33.134 1.00 0.00 H new ATOM 304 N VAL A 20 29.045 34.618 28.403 1.00 0.00 N ATOM 305 CA VAL A 20 28.248 33.433 28.049 1.00 0.00 C ATOM 306 C VAL A 20 28.044 33.292 26.525 1.00 0.00 C ATOM 307 O VAL A 20 27.703 32.213 26.039 1.00 0.00 O ATOM 308 CB VAL A 20 26.936 33.433 28.874 1.00 0.00 C ATOM 309 CG1 VAL A 20 26.005 32.256 28.577 1.00 0.00 C ATOM 310 CG2 VAL A 20 27.239 33.363 30.381 1.00 0.00 C ATOM 0 H VAL A 20 28.500 35.323 28.900 1.00 0.00 H new ATOM 0 HA VAL A 20 28.799 32.532 28.319 1.00 0.00 H new ATOM 0 HB VAL A 20 26.441 34.360 28.586 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.112 32.333 29.197 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.720 32.274 27.525 1.00 0.00 H new ATOM 0 HG13 VAL A 20 26.519 31.321 28.797 1.00 0.00 H new ATOM 0 HG21 VAL A 20 26.304 33.364 30.941 1.00 0.00 H new ATOM 0 HG22 VAL A 20 27.791 32.449 30.599 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.837 34.226 30.672 1.00 0.00 H new ATOM 320 N GLU A 21 28.329 34.331 25.731 1.00 0.00 N ATOM 321 CA GLU A 21 28.305 34.290 24.263 1.00 0.00 C ATOM 322 C GLU A 21 29.621 33.795 23.685 1.00 0.00 C ATOM 323 O GLU A 21 29.612 32.886 22.862 1.00 0.00 O ATOM 324 CB GLU A 21 28.001 35.668 23.649 1.00 0.00 C ATOM 325 CG GLU A 21 26.931 36.479 24.376 1.00 0.00 C ATOM 326 CD GLU A 21 25.499 35.967 24.185 1.00 0.00 C ATOM 327 OE1 GLU A 21 25.252 34.737 24.075 1.00 0.00 O ATOM 328 OE2 GLU A 21 24.580 36.810 24.068 1.00 0.00 O1- ATOM 0 H GLU A 21 28.589 35.246 26.100 1.00 0.00 H new ATOM 0 HA GLU A 21 27.507 33.593 24.006 1.00 0.00 H new ATOM 0 HB2 GLU A 21 28.923 36.250 23.626 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.687 35.527 22.615 1.00 0.00 H new ATOM 0 HG2 GLU A 21 27.161 36.486 25.441 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.982 37.512 24.033 1.00 0.00 H new ATOM 335 N GLY A 22 30.761 34.328 24.146 1.00 0.00 N ATOM 336 CA GLY A 22 32.081 33.898 23.696 1.00 0.00 C ATOM 337 C GLY A 22 32.314 32.385 23.835 1.00 0.00 C ATOM 338 O GLY A 22 33.091 31.816 23.069 1.00 0.00 O ATOM 0 H GLY A 22 30.788 35.072 24.844 1.00 0.00 H new ATOM 0 HA2 GLY A 22 32.211 34.183 22.652 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.842 34.429 24.268 1.00 0.00 H new ATOM 342 N LEU A 23 31.569 31.706 24.716 1.00 0.00 N ATOM 343 CA LEU A 23 31.620 30.240 24.851 1.00 0.00 C ATOM 344 C LEU A 23 31.143 29.517 23.575 1.00 0.00 C ATOM 345 O LEU A 23 31.630 28.434 23.267 1.00 0.00 O ATOM 346 CB LEU A 23 30.808 29.752 26.073 1.00 0.00 C ATOM 347 CG LEU A 23 30.792 30.661 27.313 1.00 0.00 C ATOM 348 CD1 LEU A 23 30.052 30.000 28.472 1.00 0.00 C ATOM 349 CD2 LEU A 23 32.204 30.971 27.784 1.00 0.00 C ATOM 0 H LEU A 23 30.914 32.154 25.356 1.00 0.00 H new ATOM 0 HA LEU A 23 32.668 29.986 25.006 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.777 29.597 25.754 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.199 28.779 26.372 1.00 0.00 H new ATOM 0 HG LEU A 23 30.284 31.579 27.019 1.00 0.00 H new ATOM 0 HD11 LEU A 23 30.057 30.666 29.334 1.00 0.00 H new ATOM 0 HD12 LEU A 23 29.023 29.796 28.177 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.547 29.065 28.733 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.161 31.615 28.662 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.714 30.042 28.040 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.750 31.478 26.988 1.00 0.00 H new ATOM 361 N ALA A 24 30.223 30.130 22.827 1.00 0.00 N ATOM 362 CA ALA A 24 29.679 29.655 21.552 1.00 0.00 C ATOM 363 C ALA A 24 30.442 30.169 20.307 1.00 0.00 C ATOM 364 O ALA A 24 30.245 29.650 19.205 1.00 0.00 O ATOM 365 CB ALA A 24 28.206 30.089 21.520 1.00 0.00 C ATOM 0 H ALA A 24 29.815 31.021 23.110 1.00 0.00 H new ATOM 0 HA ALA A 24 29.788 28.572 21.500 1.00 0.00 H new ATOM 0 HB1 ALA A 24 27.750 29.759 20.587 1.00 0.00 H new ATOM 0 HB2 ALA A 24 27.676 29.641 22.361 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.145 31.175 21.590 1.00 0.00 H new ATOM 371 N LEU A 25 31.301 31.190 20.457 1.00 0.00 N ATOM 372 CA LEU A 25 32.109 31.766 19.364 1.00 0.00 C ATOM 373 C LEU A 25 33.504 31.140 19.305 1.00 0.00 C ATOM 374 O LEU A 25 33.968 30.715 18.243 1.00 0.00 O ATOM 375 CB LEU A 25 32.257 33.298 19.514 1.00 0.00 C ATOM 376 CG LEU A 25 30.973 34.051 19.874 1.00 0.00 C ATOM 377 CD1 LEU A 25 31.246 35.551 19.987 1.00 0.00 C ATOM 378 CD2 LEU A 25 29.858 33.822 18.857 1.00 0.00 C ATOM 0 H LEU A 25 31.458 31.648 21.355 1.00 0.00 H new ATOM 0 HA LEU A 25 31.576 31.544 18.439 1.00 0.00 H new ATOM 0 HB2 LEU A 25 33.004 33.500 20.282 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.644 33.702 18.579 1.00 0.00 H new ATOM 0 HG LEU A 25 30.640 33.657 20.834 1.00 0.00 H new ATOM 0 HD11 LEU A 25 30.323 36.071 20.243 1.00 0.00 H new ATOM 0 HD12 LEU A 25 31.990 35.728 20.764 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.621 35.925 19.034 1.00 0.00 H new ATOM 0 HD21 LEU A 25 28.970 34.378 19.159 1.00 0.00 H new ATOM 0 HD22 LEU A 25 30.185 34.165 17.875 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.622 32.759 18.809 1.00 0.00 H new ATOM 390 N PHE A 26 34.177 31.138 20.455 1.00 0.00 N ATOM 391 CA PHE A 26 35.566 30.711 20.619 1.00 0.00 C ATOM 392 C PHE A 26 35.705 29.253 21.083 1.00 0.00 C ATOM 393 O PHE A 26 36.692 28.606 20.738 1.00 0.00 O ATOM 394 CB PHE A 26 36.260 31.652 21.612 1.00 0.00 C ATOM 395 CG PHE A 26 35.909 33.126 21.505 1.00 0.00 C ATOM 396 CD1 PHE A 26 36.116 33.842 20.311 1.00 0.00 C ATOM 397 CD2 PHE A 26 35.384 33.791 22.625 1.00 0.00 C ATOM 398 CE1 PHE A 26 35.815 35.215 20.253 1.00 0.00 C ATOM 399 CE2 PHE A 26 35.053 35.155 22.557 1.00 0.00 C ATOM 400 CZ PHE A 26 35.275 35.866 21.373 1.00 0.00 C ATOM 0 H PHE A 26 33.754 31.445 21.331 1.00 0.00 H new ATOM 0 HA PHE A 26 36.042 30.762 19.640 1.00 0.00 H new ATOM 0 HB2 PHE A 26 36.024 31.317 22.622 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.338 31.547 21.485 1.00 0.00 H new ATOM 0 HD1 PHE A 26 36.506 33.337 19.439 1.00 0.00 H new ATOM 0 HD2 PHE A 26 35.233 33.249 23.547 1.00 0.00 H new ATOM 0 HE1 PHE A 26 36.000 35.769 19.345 1.00 0.00 H new ATOM 0 HE2 PHE A 26 34.628 35.653 23.416 1.00 0.00 H new ATOM 0 HZ PHE A 26 35.031 36.917 21.321 1.00 0.00 H new ATOM 410 N HIS A 27 34.722 28.729 21.832 1.00 0.00 N ATOM 411 CA HIS A 27 34.732 27.366 22.415 1.00 0.00 C ATOM 412 C HIS A 27 35.966 27.085 23.285 1.00 0.00 C ATOM 413 O HIS A 27 36.952 26.499 22.830 1.00 0.00 O ATOM 414 CB HIS A 27 34.532 26.300 21.314 1.00 0.00 C ATOM 415 CG HIS A 27 33.391 26.572 20.368 1.00 0.00 C ATOM 416 ND1 HIS A 27 32.035 26.330 20.620 1.00 0.00 N ATOM 417 CD2 HIS A 27 33.518 27.106 19.120 1.00 0.00 C ATOM 418 CE1 HIS A 27 31.380 26.740 19.520 1.00 0.00 C ATOM 419 NE2 HIS A 27 32.247 27.206 18.607 1.00 0.00 N ATOM 0 H HIS A 27 33.874 29.249 22.058 1.00 0.00 H new ATOM 0 HA HIS A 27 33.885 27.307 23.099 1.00 0.00 H new ATOM 0 HB2 HIS A 27 35.453 26.218 20.736 1.00 0.00 H new ATOM 0 HB3 HIS A 27 34.368 25.333 21.790 1.00 0.00 H new ATOM 0 HD2 HIS A 27 34.437 27.394 18.631 1.00 0.00 H new ATOM 0 HE1 HIS A 27 30.309 26.700 19.389 1.00 0.00 H new ATOM 0 HE2 HIS A 27 32.003 27.573 17.687 1.00 0.00 H new ATOM 427 N LYS A 28 35.875 27.455 24.571 1.00 0.00 N ATOM 428 CA LYS A 28 36.888 27.226 25.614 1.00 0.00 C ATOM 429 C LYS A 28 38.216 27.904 25.250 1.00 0.00 C ATOM 430 O LYS A 28 39.196 27.266 24.859 1.00 0.00 O ATOM 431 CB LYS A 28 36.936 25.715 25.926 1.00 0.00 C ATOM 432 CG LYS A 28 37.976 25.263 26.950 1.00 0.00 C ATOM 433 CD LYS A 28 37.843 25.916 28.336 1.00 0.00 C ATOM 434 CE LYS A 28 38.927 25.452 29.321 1.00 0.00 C ATOM 435 NZ LYS A 28 38.891 23.996 29.592 1.00 0.00 N1+ ATOM 0 H LYS A 28 35.055 27.945 24.930 1.00 0.00 H new ATOM 0 HA LYS A 28 36.625 27.709 26.555 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.952 25.409 26.281 1.00 0.00 H new ATOM 0 HB3 LYS A 28 37.120 25.180 24.994 1.00 0.00 H new ATOM 0 HG2 LYS A 28 37.906 24.181 27.065 1.00 0.00 H new ATOM 0 HG3 LYS A 28 38.970 25.478 26.557 1.00 0.00 H new ATOM 0 HD2 LYS A 28 37.896 26.999 28.228 1.00 0.00 H new ATOM 0 HD3 LYS A 28 36.861 25.685 28.749 1.00 0.00 H new ATOM 0 HE2 LYS A 28 39.907 25.716 28.922 1.00 0.00 H new ATOM 0 HE3 LYS A 28 38.809 25.992 30.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 39.590 23.762 30.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 37.941 23.727 29.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 39.116 23.475 28.721 1.00 0.00 H new ATOM 449 N ASP A 29 38.187 29.233 25.324 1.00 0.00 N ATOM 450 CA ASP A 29 39.295 30.131 24.982 1.00 0.00 C ATOM 451 C ASP A 29 39.081 31.525 25.610 1.00 0.00 C ATOM 452 O ASP A 29 38.562 32.462 24.990 1.00 0.00 O ATOM 453 CB ASP A 29 39.409 30.197 23.455 1.00 0.00 C ATOM 454 CG ASP A 29 40.690 30.861 22.950 1.00 0.00 C ATOM 455 OD1 ASP A 29 41.485 31.407 23.743 1.00 0.00 O ATOM 456 OD2 ASP A 29 40.914 30.814 21.718 1.00 0.00 O1- ATOM 0 H ASP A 29 37.357 29.738 25.637 1.00 0.00 H new ATOM 0 HA ASP A 29 40.231 29.750 25.389 1.00 0.00 H new ATOM 0 HB2 ASP A 29 39.355 29.185 23.054 1.00 0.00 H new ATOM 0 HB3 ASP A 29 38.551 30.742 23.061 1.00 0.00 H new ATOM 461 N TRP A 30 39.408 31.672 26.895 1.00 0.00 N ATOM 462 CA TRP A 30 39.158 32.897 27.654 1.00 0.00 C ATOM 463 C TRP A 30 39.998 34.065 27.121 1.00 0.00 C ATOM 464 O TRP A 30 39.543 35.211 27.088 1.00 0.00 O ATOM 465 CB TRP A 30 39.480 32.668 29.136 1.00 0.00 C ATOM 466 CG TRP A 30 39.197 31.329 29.732 1.00 0.00 C ATOM 467 CD1 TRP A 30 39.998 30.673 30.599 1.00 0.00 C ATOM 468 CD2 TRP A 30 38.016 30.496 29.577 1.00 0.00 C ATOM 469 NE1 TRP A 30 39.370 29.512 31.017 1.00 0.00 N ATOM 470 CE2 TRP A 30 38.119 29.385 30.458 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.867 30.579 28.773 1.00 0.00 C ATOM 472 CZ2 TRP A 30 37.074 28.465 30.619 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.823 29.652 28.896 1.00 0.00 C ATOM 474 CH2 TRP A 30 35.902 28.624 29.859 1.00 0.00 C ATOM 0 H TRP A 30 39.857 30.938 27.442 1.00 0.00 H new ATOM 0 HA TRP A 30 38.105 33.153 27.541 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.540 32.877 29.280 1.00 0.00 H new ATOM 0 HB3 TRP A 30 38.928 33.410 29.713 1.00 0.00 H new ATOM 0 HD1 TRP A 30 40.976 31.003 30.917 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.783 28.835 31.659 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.787 31.373 28.045 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 37.168 27.646 31.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.958 29.725 28.254 1.00 0.00 H new ATOM 0 HH2 TRP A 30 35.064 27.960 30.012 1.00 0.00 H new ATOM 485 N LYS A 31 41.188 33.732 26.606 1.00 0.00 N ATOM 486 CA LYS A 31 42.131 34.577 25.857 1.00 0.00 C ATOM 487 C LYS A 31 41.551 35.190 24.573 1.00 0.00 C ATOM 488 O LYS A 31 42.238 36.008 23.959 1.00 0.00 O ATOM 489 CB LYS A 31 43.414 33.761 25.585 1.00 0.00 C ATOM 490 CG LYS A 31 44.525 33.936 26.637 1.00 0.00 C ATOM 491 CD LYS A 31 44.180 33.508 28.074 1.00 0.00 C ATOM 492 CE LYS A 31 45.134 34.128 29.102 1.00 0.00 C ATOM 493 NZ LYS A 31 46.510 33.592 28.999 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.548 32.783 26.711 1.00 0.00 H new ATOM 0 HA LYS A 31 42.362 35.444 26.476 1.00 0.00 H new ATOM 0 HB2 LYS A 31 43.151 32.705 25.527 1.00 0.00 H new ATOM 0 HB3 LYS A 31 43.809 34.045 24.609 1.00 0.00 H new ATOM 0 HG2 LYS A 31 45.396 33.368 26.311 1.00 0.00 H new ATOM 0 HG3 LYS A 31 44.817 34.986 26.654 1.00 0.00 H new ATOM 0 HD2 LYS A 31 43.157 33.804 28.305 1.00 0.00 H new ATOM 0 HD3 LYS A 31 44.223 32.421 28.149 1.00 0.00 H new ATOM 0 HE2 LYS A 31 45.158 35.209 28.964 1.00 0.00 H new ATOM 0 HE3 LYS A 31 44.750 33.943 30.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 47.113 34.044 29.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 46.495 32.564 29.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 46.890 33.791 28.051 1.00 0.00 H new ATOM 507 N LYS A 32 40.291 34.895 24.213 1.00 0.00 N ATOM 508 CA LYS A 32 39.514 35.611 23.177 1.00 0.00 C ATOM 509 C LYS A 32 38.361 36.404 23.789 1.00 0.00 C ATOM 510 O LYS A 32 38.093 37.521 23.363 1.00 0.00 O ATOM 511 CB LYS A 32 38.968 34.630 22.131 1.00 0.00 C ATOM 512 CG LYS A 32 40.037 33.956 21.262 1.00 0.00 C ATOM 513 CD LYS A 32 40.887 34.902 20.397 1.00 0.00 C ATOM 514 CE LYS A 32 40.070 35.771 19.430 1.00 0.00 C ATOM 515 NZ LYS A 32 39.635 35.030 18.221 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.767 34.133 24.643 1.00 0.00 H new ATOM 0 HA LYS A 32 40.193 36.311 22.691 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.395 33.857 22.643 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.274 35.163 21.481 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.704 33.390 21.912 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.546 33.237 20.606 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.467 35.553 21.051 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.600 34.310 19.823 1.00 0.00 H new ATOM 0 HE2 LYS A 32 39.193 36.158 19.949 1.00 0.00 H new ATOM 0 HE3 LYS A 32 40.667 36.631 19.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 39.088 35.664 17.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 40.470 34.682 17.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 39.041 34.224 18.503 1.00 0.00 H new ATOM 529 N ILE A 33 37.738 35.894 24.853 1.00 0.00 N ATOM 530 CA ILE A 33 36.572 36.509 25.512 1.00 0.00 C ATOM 531 C ILE A 33 36.816 37.965 25.943 1.00 0.00 C ATOM 532 O ILE A 33 35.914 38.798 25.825 1.00 0.00 O ATOM 533 CB ILE A 33 36.070 35.613 26.670 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.617 34.241 26.140 1.00 0.00 C ATOM 535 CG2 ILE A 33 34.901 36.278 27.409 1.00 0.00 C ATOM 536 CD1 ILE A 33 35.044 33.290 27.194 1.00 0.00 C ATOM 0 H ILE A 33 38.032 35.023 25.294 1.00 0.00 H new ATOM 0 HA ILE A 33 35.775 36.572 24.771 1.00 0.00 H new ATOM 0 HB ILE A 33 36.900 35.476 27.363 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.863 34.399 25.368 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.467 33.756 25.661 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.566 35.629 28.218 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.227 37.233 27.821 1.00 0.00 H new ATOM 0 HG23 ILE A 33 34.079 36.445 26.713 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.755 32.352 26.719 1.00 0.00 H new ATOM 0 HD12 ILE A 33 35.799 33.094 27.956 1.00 0.00 H new ATOM 0 HD13 ILE A 33 34.170 33.746 27.659 1.00 0.00 H new ATOM 548 N LYS A 34 38.045 38.315 26.345 1.00 0.00 N ATOM 549 CA LYS A 34 38.404 39.708 26.683 1.00 0.00 C ATOM 550 C LYS A 34 38.169 40.720 25.549 1.00 0.00 C ATOM 551 O LYS A 34 37.905 41.886 25.834 1.00 0.00 O ATOM 552 CB LYS A 34 39.839 39.789 27.236 1.00 0.00 C ATOM 553 CG LYS A 34 40.969 39.916 26.201 1.00 0.00 C ATOM 554 CD LYS A 34 41.139 38.716 25.253 1.00 0.00 C ATOM 555 CE LYS A 34 42.313 38.980 24.290 1.00 0.00 C ATOM 556 NZ LYS A 34 43.624 39.094 24.971 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.814 37.653 26.446 1.00 0.00 H new ATOM 0 HA LYS A 34 37.710 40.008 27.468 1.00 0.00 H new ATOM 0 HB2 LYS A 34 39.897 40.644 27.910 1.00 0.00 H new ATOM 0 HB3 LYS A 34 40.024 38.897 27.835 1.00 0.00 H new ATOM 0 HG2 LYS A 34 40.789 40.808 25.601 1.00 0.00 H new ATOM 0 HG3 LYS A 34 41.908 40.073 26.732 1.00 0.00 H new ATOM 0 HD2 LYS A 34 41.324 37.809 25.828 1.00 0.00 H new ATOM 0 HD3 LYS A 34 40.221 38.553 24.688 1.00 0.00 H new ATOM 0 HE2 LYS A 34 42.361 38.173 23.559 1.00 0.00 H new ATOM 0 HE3 LYS A 34 42.119 39.899 23.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 44.387 39.050 24.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 43.674 40.000 25.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.733 38.312 25.648 1.00 0.00 H new ATOM 570 N GLU A 35 38.218 40.279 24.290 1.00 0.00 N ATOM 571 CA GLU A 35 37.915 41.103 23.104 1.00 0.00 C ATOM 572 C GLU A 35 36.416 41.282 22.838 1.00 0.00 C ATOM 573 O GLU A 35 36.029 42.245 22.170 1.00 0.00 O ATOM 574 CB GLU A 35 38.528 40.490 21.828 1.00 0.00 C ATOM 575 CG GLU A 35 40.053 40.568 21.755 1.00 0.00 C ATOM 576 CD GLU A 35 40.580 41.998 21.906 1.00 0.00 C ATOM 577 OE1 GLU A 35 39.955 42.966 21.408 1.00 0.00 O ATOM 578 OE2 GLU A 35 41.635 42.183 22.550 1.00 0.00 O1- ATOM 0 H GLU A 35 38.474 39.320 24.055 1.00 0.00 H new ATOM 0 HA GLU A 35 38.350 42.076 23.332 1.00 0.00 H new ATOM 0 HB2 GLU A 35 38.227 39.444 21.762 1.00 0.00 H new ATOM 0 HB3 GLU A 35 38.109 40.998 20.959 1.00 0.00 H new ATOM 0 HG2 GLU A 35 40.482 39.942 22.538 1.00 0.00 H new ATOM 0 HG3 GLU A 35 40.388 40.161 20.801 1.00 0.00 H new ATOM 585 N TYR A 36 35.568 40.381 23.342 1.00 0.00 N ATOM 586 CA TYR A 36 34.128 40.445 23.105 1.00 0.00 C ATOM 587 C TYR A 36 33.487 41.441 24.069 1.00 0.00 C ATOM 588 O TYR A 36 32.745 42.339 23.665 1.00 0.00 O ATOM 589 CB TYR A 36 33.528 39.043 23.246 1.00 0.00 C ATOM 590 CG TYR A 36 32.049 39.007 22.938 1.00 0.00 C ATOM 591 CD1 TYR A 36 31.101 38.914 23.972 1.00 0.00 C ATOM 592 CD2 TYR A 36 31.625 39.094 21.600 1.00 0.00 C ATOM 593 CE1 TYR A 36 29.726 38.914 23.664 1.00 0.00 C ATOM 594 CE2 TYR A 36 30.254 39.109 21.293 1.00 0.00 C ATOM 595 CZ TYR A 36 29.298 39.023 22.323 1.00 0.00 C ATOM 596 OH TYR A 36 27.981 39.086 22.008 1.00 0.00 O ATOM 0 H TYR A 36 35.860 39.594 23.921 1.00 0.00 H new ATOM 0 HA TYR A 36 33.929 40.796 22.093 1.00 0.00 H new ATOM 0 HB2 TYR A 36 34.051 38.360 22.577 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.692 38.683 24.262 1.00 0.00 H new ATOM 0 HD1 TYR A 36 31.426 38.843 25.000 1.00 0.00 H new ATOM 0 HD2 TYR A 36 32.355 39.149 20.806 1.00 0.00 H new ATOM 0 HE1 TYR A 36 28.997 38.830 24.456 1.00 0.00 H new ATOM 0 HE2 TYR A 36 29.933 39.187 20.265 1.00 0.00 H new ATOM 0 HH TYR A 36 27.880 39.160 21.036 1.00 0.00 H new ATOM 606 N ILE A 37 33.834 41.309 25.349 1.00 0.00 N ATOM 607 CA ILE A 37 33.426 42.248 26.400 1.00 0.00 C ATOM 608 C ILE A 37 34.183 43.585 26.292 1.00 0.00 C ATOM 609 O ILE A 37 33.589 44.636 26.529 1.00 0.00 O ATOM 610 CB ILE A 37 33.602 41.599 27.790 1.00 0.00 C ATOM 611 CG1 ILE A 37 32.596 40.433 27.967 1.00 0.00 C ATOM 612 CG2 ILE A 37 33.325 42.591 28.922 1.00 0.00 C ATOM 613 CD1 ILE A 37 33.204 39.083 27.636 1.00 0.00 C ATOM 0 H ILE A 37 34.411 40.541 25.691 1.00 0.00 H new ATOM 0 HA ILE A 37 32.369 42.478 26.264 1.00 0.00 H new ATOM 0 HB ILE A 37 34.634 41.253 27.841 1.00 0.00 H new ATOM 0 HG12 ILE A 37 32.235 40.422 28.995 1.00 0.00 H new ATOM 0 HG13 ILE A 37 31.730 40.604 27.327 1.00 0.00 H new ATOM 0 HG21 ILE A 37 33.460 42.094 29.883 1.00 0.00 H new ATOM 0 HG22 ILE A 37 34.016 43.430 28.847 1.00 0.00 H new ATOM 0 HG23 ILE A 37 32.301 42.956 28.843 1.00 0.00 H new ATOM 0 HD11 ILE A 37 32.456 38.303 27.777 1.00 0.00 H new ATOM 0 HD12 ILE A 37 33.541 39.080 26.599 1.00 0.00 H new ATOM 0 HD13 ILE A 37 34.053 38.895 28.294 1.00 0.00 H new ATOM 625 N GLY A 38 35.476 43.562 25.942 1.00 0.00 N ATOM 626 CA GLY A 38 36.335 44.752 25.816 1.00 0.00 C ATOM 627 C GLY A 38 37.186 45.094 27.052 1.00 0.00 C ATOM 628 O GLY A 38 37.822 46.150 27.079 1.00 0.00 O ATOM 0 H GLY A 38 35.968 42.694 25.733 1.00 0.00 H new ATOM 0 HA2 GLY A 38 37.003 44.607 24.967 1.00 0.00 H new ATOM 0 HA3 GLY A 38 35.704 45.610 25.583 1.00 0.00 H new ATOM 682 N VAL A 42 41.729 38.911 31.184 1.00 0.00 N ATOM 683 CA VAL A 42 41.080 37.605 31.373 1.00 0.00 C ATOM 684 C VAL A 42 40.945 37.216 32.852 1.00 0.00 C ATOM 685 O VAL A 42 40.142 36.348 33.166 1.00 0.00 O ATOM 686 CB VAL A 42 41.821 36.525 30.543 1.00 0.00 C ATOM 687 CG1 VAL A 42 41.295 35.106 30.735 1.00 0.00 C ATOM 688 CG2 VAL A 42 41.738 36.864 29.055 1.00 0.00 C ATOM 0 HA VAL A 42 40.057 37.681 31.004 1.00 0.00 H new ATOM 0 HB VAL A 42 42.848 36.539 30.909 1.00 0.00 H new ATOM 0 HG11 VAL A 42 41.871 34.418 30.117 1.00 0.00 H new ATOM 0 HG12 VAL A 42 41.392 34.821 31.783 1.00 0.00 H new ATOM 0 HG13 VAL A 42 40.246 35.064 30.443 1.00 0.00 H new ATOM 0 HG21 VAL A 42 42.261 36.101 28.478 1.00 0.00 H new ATOM 0 HG22 VAL A 42 40.693 36.899 28.748 1.00 0.00 H new ATOM 0 HG23 VAL A 42 42.201 37.834 28.877 1.00 0.00 H new ATOM 698 N VAL A 43 41.643 37.867 33.791 1.00 0.00 N ATOM 699 CA VAL A 43 41.733 37.418 35.205 1.00 0.00 C ATOM 700 C VAL A 43 40.359 37.184 35.861 1.00 0.00 C ATOM 701 O VAL A 43 40.098 36.102 36.387 1.00 0.00 O ATOM 702 CB VAL A 43 42.591 38.396 36.039 1.00 0.00 C ATOM 703 CG1 VAL A 43 42.652 38.011 37.523 1.00 0.00 C ATOM 704 CG2 VAL A 43 44.033 38.440 35.514 1.00 0.00 C ATOM 0 H VAL A 43 42.166 38.722 33.601 1.00 0.00 H new ATOM 0 HA VAL A 43 42.226 36.446 35.187 1.00 0.00 H new ATOM 0 HB VAL A 43 42.109 39.369 35.942 1.00 0.00 H new ATOM 0 HG11 VAL A 43 43.268 38.732 38.061 1.00 0.00 H new ATOM 0 HG12 VAL A 43 41.645 38.011 37.940 1.00 0.00 H new ATOM 0 HG13 VAL A 43 43.087 37.016 37.623 1.00 0.00 H new ATOM 0 HG21 VAL A 43 44.618 39.135 36.116 1.00 0.00 H new ATOM 0 HG22 VAL A 43 44.474 37.445 35.577 1.00 0.00 H new ATOM 0 HG23 VAL A 43 44.032 38.771 34.476 1.00 0.00 H new ATOM 714 N GLN A 44 39.448 38.153 35.756 1.00 0.00 N ATOM 715 CA GLN A 44 38.045 38.060 36.215 1.00 0.00 C ATOM 716 C GLN A 44 37.202 37.129 35.330 1.00 0.00 C ATOM 717 O GLN A 44 36.273 36.467 35.791 1.00 0.00 O ATOM 718 CB GLN A 44 37.344 39.443 36.262 1.00 0.00 C ATOM 719 CG GLN A 44 38.225 40.708 36.250 1.00 0.00 C ATOM 720 CD GLN A 44 39.038 40.905 34.970 1.00 0.00 C ATOM 721 OE1 GLN A 44 40.188 41.297 35.010 1.00 0.00 O ATOM 722 NE2 GLN A 44 38.581 40.443 33.824 1.00 0.00 N ATOM 0 H GLN A 44 39.665 39.057 35.337 1.00 0.00 H new ATOM 0 HA GLN A 44 38.106 37.650 37.223 1.00 0.00 H new ATOM 0 HB2 GLN A 44 36.666 39.502 35.410 1.00 0.00 H new ATOM 0 HB3 GLN A 44 36.729 39.474 37.162 1.00 0.00 H new ATOM 0 HG2 GLN A 44 37.588 41.580 36.398 1.00 0.00 H new ATOM 0 HG3 GLN A 44 38.910 40.666 37.097 1.00 0.00 H new ATOM 0 HE21 GLN A 44 37.621 40.106 33.756 1.00 0.00 H new ATOM 0 HE22 GLN A 44 39.188 40.422 33.004 1.00 0.00 H new ATOM 731 N ILE A 45 37.496 37.105 34.027 1.00 0.00 N ATOM 732 CA ILE A 45 36.807 36.255 33.041 1.00 0.00 C ATOM 733 C ILE A 45 37.025 34.777 33.353 1.00 0.00 C ATOM 734 O ILE A 45 36.077 34.010 33.278 1.00 0.00 O ATOM 735 CB ILE A 45 37.254 36.583 31.593 1.00 0.00 C ATOM 736 CG1 ILE A 45 37.117 38.096 31.302 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.502 35.727 30.556 1.00 0.00 C ATOM 738 CD1 ILE A 45 37.465 38.515 29.874 1.00 0.00 C ATOM 0 H ILE A 45 38.230 37.683 33.617 1.00 0.00 H new ATOM 0 HA ILE A 45 35.740 36.468 33.112 1.00 0.00 H new ATOM 0 HB ILE A 45 38.309 36.326 31.504 1.00 0.00 H new ATOM 0 HG12 ILE A 45 36.092 38.400 31.514 1.00 0.00 H new ATOM 0 HG13 ILE A 45 37.760 38.643 31.992 1.00 0.00 H new ATOM 0 HG21 ILE A 45 36.843 35.986 29.554 1.00 0.00 H new ATOM 0 HG22 ILE A 45 36.698 34.672 30.744 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.432 35.917 30.635 1.00 0.00 H new ATOM 0 HD11 ILE A 45 37.338 39.593 29.770 1.00 0.00 H new ATOM 0 HD12 ILE A 45 38.500 38.249 29.659 1.00 0.00 H new ATOM 0 HD13 ILE A 45 36.806 38.002 29.174 1.00 0.00 H new ATOM 750 N ARG A 46 38.232 34.391 33.775 1.00 0.00 N ATOM 751 CA ARG A 46 38.603 33.010 34.138 1.00 0.00 C ATOM 752 C ARG A 46 37.676 32.451 35.218 1.00 0.00 C ATOM 753 O ARG A 46 37.110 31.371 35.072 1.00 0.00 O ATOM 754 CB ARG A 46 40.061 33.046 34.637 1.00 0.00 C ATOM 755 CG ARG A 46 40.642 31.712 35.127 1.00 0.00 C ATOM 756 CD ARG A 46 40.876 30.721 33.981 1.00 0.00 C ATOM 757 NE ARG A 46 41.155 29.361 34.471 1.00 0.00 N ATOM 758 CZ ARG A 46 42.210 28.918 35.124 1.00 0.00 C ATOM 759 NH1 ARG A 46 43.265 29.655 35.341 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 42.198 27.694 35.566 1.00 0.00 N ATOM 0 H ARG A 46 39.006 35.047 33.879 1.00 0.00 H new ATOM 0 HA ARG A 46 38.506 32.354 33.273 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.691 33.418 33.829 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.127 33.768 35.451 1.00 0.00 H new ATOM 0 HG2 ARG A 46 41.585 31.897 35.642 1.00 0.00 H new ATOM 0 HG3 ARG A 46 39.963 31.268 35.855 1.00 0.00 H new ATOM 0 HD2 ARG A 46 39.998 30.700 33.336 1.00 0.00 H new ATOM 0 HD3 ARG A 46 41.711 31.064 33.371 1.00 0.00 H new ATOM 0 HE ARG A 46 40.433 28.667 34.279 1.00 0.00 H new ATOM 0 HH11 ARG A 46 43.295 30.616 35.000 1.00 0.00 H new ATOM 0 HH12 ARG A 46 44.060 29.270 35.852 1.00 0.00 H new ATOM 0 HH21 ARG A 46 41.384 27.101 35.404 1.00 0.00 H new ATOM 0 HH22 ARG A 46 43.003 27.327 36.074 1.00 0.00 H new ATOM 774 N SER A 47 37.500 33.237 36.275 1.00 0.00 N ATOM 775 CA SER A 47 36.692 32.882 37.445 1.00 0.00 C ATOM 776 C SER A 47 35.195 32.780 37.114 1.00 0.00 C ATOM 777 O SER A 47 34.540 31.827 37.537 1.00 0.00 O ATOM 778 CB SER A 47 36.949 33.903 38.555 1.00 0.00 C ATOM 779 OG SER A 47 36.258 33.535 39.728 1.00 0.00 O ATOM 0 H SER A 47 37.924 34.162 36.347 1.00 0.00 H new ATOM 0 HA SER A 47 36.992 31.890 37.784 1.00 0.00 H new ATOM 0 HB2 SER A 47 38.018 33.967 38.759 1.00 0.00 H new ATOM 0 HB3 SER A 47 36.627 34.892 38.230 1.00 0.00 H new ATOM 0 HG SER A 47 36.432 34.195 40.431 1.00 0.00 H new ATOM 785 N HIS A 48 34.661 33.694 36.292 1.00 0.00 N ATOM 786 CA HIS A 48 33.283 33.612 35.781 1.00 0.00 C ATOM 787 C HIS A 48 33.092 32.483 34.756 1.00 0.00 C ATOM 788 O HIS A 48 32.075 31.797 34.781 1.00 0.00 O ATOM 789 CB HIS A 48 32.848 34.974 35.212 1.00 0.00 C ATOM 790 CG HIS A 48 31.904 35.725 36.128 1.00 0.00 C ATOM 791 ND1 HIS A 48 30.513 35.800 35.996 1.00 0.00 N ATOM 792 CD2 HIS A 48 32.270 36.418 37.244 1.00 0.00 C ATOM 793 CE1 HIS A 48 30.089 36.594 36.997 1.00 0.00 C ATOM 794 NE2 HIS A 48 31.123 36.979 37.761 1.00 0.00 N ATOM 0 H HIS A 48 35.172 34.513 35.961 1.00 0.00 H new ATOM 0 HA HIS A 48 32.637 33.360 36.622 1.00 0.00 H new ATOM 0 HB2 HIS A 48 33.732 35.585 35.031 1.00 0.00 H new ATOM 0 HB3 HIS A 48 32.364 34.821 34.248 1.00 0.00 H new ATOM 0 HD2 HIS A 48 33.268 36.510 37.646 1.00 0.00 H new ATOM 0 HE1 HIS A 48 29.061 36.881 37.162 1.00 0.00 H new ATOM 0 HE2 HIS A 48 31.069 37.582 38.582 1.00 0.00 H new ATOM 802 N ALA A 49 34.077 32.201 33.902 1.00 0.00 N ATOM 803 CA ALA A 49 34.003 31.138 32.895 1.00 0.00 C ATOM 804 C ALA A 49 34.056 29.704 33.473 1.00 0.00 C ATOM 805 O ALA A 49 33.959 28.704 32.772 1.00 0.00 O ATOM 806 CB ALA A 49 35.086 31.367 31.854 1.00 0.00 C ATOM 0 H ALA A 49 34.961 32.710 33.889 1.00 0.00 H new ATOM 0 HA ALA A 49 33.018 31.201 32.432 1.00 0.00 H new ATOM 0 HB1 ALA A 49 35.039 30.581 31.101 1.00 0.00 H new ATOM 0 HB2 ALA A 49 34.934 32.336 31.378 1.00 0.00 H new ATOM 0 HB3 ALA A 49 36.064 31.349 32.336 1.00 0.00 H new ATOM 812 N GLN A 50 34.238 29.594 34.774 1.00 0.00 N ATOM 813 CA GLN A 50 34.021 28.394 35.584 1.00 0.00 C ATOM 814 C GLN A 50 32.572 28.305 36.105 1.00 0.00 C ATOM 815 O GLN A 50 32.076 27.195 36.306 1.00 0.00 O ATOM 816 CB GLN A 50 34.986 28.408 36.776 1.00 0.00 C ATOM 817 CG GLN A 50 36.460 28.167 36.414 1.00 0.00 C ATOM 818 CD GLN A 50 37.411 28.494 37.566 1.00 0.00 C ATOM 819 OE1 GLN A 50 37.029 28.912 38.655 1.00 0.00 O ATOM 820 NE2 GLN A 50 38.694 28.285 37.384 1.00 0.00 N ATOM 0 H GLN A 50 34.561 30.383 35.335 1.00 0.00 H new ATOM 0 HA GLN A 50 34.204 27.525 34.951 1.00 0.00 H new ATOM 0 HB2 GLN A 50 34.903 29.370 37.281 1.00 0.00 H new ATOM 0 HB3 GLN A 50 34.672 27.645 37.489 1.00 0.00 H new ATOM 0 HG2 GLN A 50 36.593 27.125 36.123 1.00 0.00 H new ATOM 0 HG3 GLN A 50 36.722 28.775 35.548 1.00 0.00 H new ATOM 0 HE21 GLN A 50 39.032 27.938 36.486 1.00 0.00 H new ATOM 0 HE22 GLN A 50 39.353 28.470 38.140 1.00 0.00 H new ATOM 829 N LYS A 51 31.879 29.440 36.297 1.00 0.00 N ATOM 830 CA LYS A 51 30.497 29.512 36.810 1.00 0.00 C ATOM 831 C LYS A 51 29.475 28.950 35.831 1.00 0.00 C ATOM 832 O LYS A 51 28.630 28.169 36.262 1.00 0.00 O ATOM 833 CB LYS A 51 30.076 30.959 37.137 1.00 0.00 C ATOM 834 CG LYS A 51 30.916 31.698 38.177 1.00 0.00 C ATOM 835 CD LYS A 51 30.759 31.106 39.581 1.00 0.00 C ATOM 836 CE LYS A 51 31.054 32.216 40.585 1.00 0.00 C ATOM 837 NZ LYS A 51 30.904 31.738 41.973 1.00 0.00 N1+ ATOM 0 H LYS A 51 32.274 30.359 36.095 1.00 0.00 H new ATOM 0 HA LYS A 51 30.506 28.906 37.716 1.00 0.00 H new ATOM 0 HB2 LYS A 51 30.094 31.536 36.212 1.00 0.00 H new ATOM 0 HB3 LYS A 51 29.042 30.943 37.483 1.00 0.00 H new ATOM 0 HG2 LYS A 51 31.966 31.661 37.885 1.00 0.00 H new ATOM 0 HG3 LYS A 51 30.627 32.749 38.194 1.00 0.00 H new ATOM 0 HD2 LYS A 51 29.750 30.720 39.723 1.00 0.00 H new ATOM 0 HD3 LYS A 51 31.443 30.270 39.723 1.00 0.00 H new ATOM 0 HE2 LYS A 51 32.068 32.586 40.433 1.00 0.00 H new ATOM 0 HE3 LYS A 51 30.379 33.054 40.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 31.111 32.515 42.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 29.929 31.407 42.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 31.566 30.954 42.144 1.00 0.00 H new ATOM 851 N TYR A 52 29.577 29.269 34.530 1.00 0.00 N ATOM 852 CA TYR A 52 28.581 28.821 33.539 1.00 0.00 C ATOM 853 C TYR A 52 28.397 27.292 33.585 1.00 0.00 C ATOM 854 O TYR A 52 27.278 26.787 33.474 1.00 0.00 O ATOM 855 CB TYR A 52 28.958 29.271 32.111 1.00 0.00 C ATOM 856 CG TYR A 52 29.850 28.307 31.357 1.00 0.00 C ATOM 857 CD1 TYR A 52 29.287 27.216 30.663 1.00 0.00 C ATOM 858 CD2 TYR A 52 31.245 28.444 31.432 1.00 0.00 C ATOM 859 CE1 TYR A 52 30.121 26.242 30.082 1.00 0.00 C ATOM 860 CE2 TYR A 52 32.075 27.490 30.825 1.00 0.00 C ATOM 861 CZ TYR A 52 31.523 26.383 30.145 1.00 0.00 C ATOM 862 OH TYR A 52 32.346 25.464 29.570 1.00 0.00 O ATOM 0 H TYR A 52 30.333 29.832 34.141 1.00 0.00 H new ATOM 0 HA TYR A 52 27.634 29.291 33.803 1.00 0.00 H new ATOM 0 HB2 TYR A 52 28.043 29.421 31.539 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.459 30.237 32.170 1.00 0.00 H new ATOM 0 HD1 TYR A 52 28.214 27.128 30.577 1.00 0.00 H new ATOM 0 HD2 TYR A 52 31.679 29.283 31.956 1.00 0.00 H new ATOM 0 HE1 TYR A 52 29.687 25.386 29.587 1.00 0.00 H new ATOM 0 HE2 TYR A 52 33.148 27.604 30.878 1.00 0.00 H new ATOM 0 HH TYR A 52 33.279 25.726 29.713 1.00 0.00 H new ATOM 872 N PHE A 53 29.505 26.570 33.796 1.00 0.00 N ATOM 873 CA PHE A 53 29.572 25.114 33.819 1.00 0.00 C ATOM 874 C PHE A 53 28.805 24.520 35.017 1.00 0.00 C ATOM 875 O PHE A 53 28.259 23.419 34.910 1.00 0.00 O ATOM 876 CB PHE A 53 31.059 24.730 33.852 1.00 0.00 C ATOM 877 CG PHE A 53 31.338 23.267 33.571 1.00 0.00 C ATOM 878 CD1 PHE A 53 31.474 22.346 34.629 1.00 0.00 C ATOM 879 CD2 PHE A 53 31.460 22.822 32.240 1.00 0.00 C ATOM 880 CE1 PHE A 53 31.730 20.991 34.352 1.00 0.00 C ATOM 881 CE2 PHE A 53 31.716 21.466 31.966 1.00 0.00 C ATOM 882 CZ PHE A 53 31.856 20.551 33.023 1.00 0.00 C ATOM 0 H PHE A 53 30.412 27.007 33.961 1.00 0.00 H new ATOM 0 HA PHE A 53 29.091 24.702 32.932 1.00 0.00 H new ATOM 0 HB2 PHE A 53 31.594 25.336 33.120 1.00 0.00 H new ATOM 0 HB3 PHE A 53 31.464 24.982 34.832 1.00 0.00 H new ATOM 0 HD1 PHE A 53 31.382 22.680 35.652 1.00 0.00 H new ATOM 0 HD2 PHE A 53 31.357 23.525 31.426 1.00 0.00 H new ATOM 0 HE1 PHE A 53 31.830 20.286 35.164 1.00 0.00 H new ATOM 0 HE2 PHE A 53 31.805 21.129 30.944 1.00 0.00 H new ATOM 0 HZ PHE A 53 32.060 19.511 32.815 1.00 0.00 H new