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= 0.104 USER MOD Single : A 16 HIS : no HD1:sc= -4.89 X(o=-4.9,f=-4.8!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0282 X(o=-0.028,f=-0.028) 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+ -155:sc= 1.26 (180deg=1.04) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN :FLIP amide:sc= -2.34! C(o=-3.2!,f=-2.3!) 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) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.17) 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 29.556 42.967 35.835 1.00 0.00 N ATOM 185 CA THR A 12 28.154 43.349 36.126 1.00 0.00 C ATOM 186 C THR A 12 27.212 42.227 35.665 1.00 0.00 C ATOM 187 O THR A 12 27.599 41.419 34.820 1.00 0.00 O ATOM 188 CB THR A 12 27.724 44.697 35.511 1.00 0.00 C ATOM 189 OG1 THR A 12 27.186 44.526 34.218 1.00 0.00 O ATOM 190 CG2 THR A 12 28.846 45.728 35.411 1.00 0.00 C ATOM 0 HA THR A 12 28.089 43.487 37.205 1.00 0.00 H new ATOM 0 HB THR A 12 26.973 45.077 36.204 1.00 0.00 H new ATOM 0 HG1 THR A 12 26.922 45.397 33.856 1.00 0.00 H new ATOM 0 HG21 THR A 12 28.459 46.646 34.968 1.00 0.00 H new ATOM 0 HG22 THR A 12 29.234 45.941 36.407 1.00 0.00 H new ATOM 0 HG23 THR A 12 29.648 45.334 34.786 1.00 0.00 H new ATOM 198 N ASP A 13 25.973 42.155 36.163 1.00 0.00 N ATOM 199 CA ASP A 13 25.056 41.052 35.813 1.00 0.00 C ATOM 200 C ASP A 13 24.654 41.031 34.322 1.00 0.00 C ATOM 201 O ASP A 13 24.431 39.955 33.757 1.00 0.00 O ATOM 202 CB ASP A 13 23.803 41.058 36.711 1.00 0.00 C ATOM 203 CG ASP A 13 22.857 42.251 36.534 1.00 0.00 C ATOM 204 OD1 ASP A 13 21.669 42.127 36.917 1.00 0.00 O ATOM 205 OD2 ASP A 13 23.279 43.327 36.053 1.00 0.00 O1- ATOM 0 H ASP A 13 25.579 42.841 36.807 1.00 0.00 H new ATOM 0 HA ASP A 13 25.618 40.136 35.994 1.00 0.00 H new ATOM 0 HB2 ASP A 13 23.241 40.143 36.524 1.00 0.00 H new ATOM 0 HB3 ASP A 13 24.126 41.026 37.752 1.00 0.00 H new ATOM 210 N ALA A 14 24.582 42.193 33.669 1.00 0.00 N ATOM 211 CA ALA A 14 24.366 42.324 32.227 1.00 0.00 C ATOM 212 C ALA A 14 25.654 42.124 31.402 1.00 0.00 C ATOM 213 O ALA A 14 25.580 41.690 30.252 1.00 0.00 O ATOM 214 CB ALA A 14 23.760 43.706 31.960 1.00 0.00 C ATOM 0 H ALA A 14 24.675 43.092 34.141 1.00 0.00 H new ATOM 0 HA ALA A 14 23.687 41.534 31.908 1.00 0.00 H new ATOM 0 HB1 ALA A 14 23.589 43.828 30.890 1.00 0.00 H new ATOM 0 HB2 ALA A 14 22.813 43.797 32.491 1.00 0.00 H new ATOM 0 HB3 ALA A 14 24.446 44.478 32.308 1.00 0.00 H new ATOM 220 N GLU A 15 26.826 42.408 31.978 1.00 0.00 N ATOM 221 CA GLU A 15 28.131 42.296 31.321 1.00 0.00 C ATOM 222 C GLU A 15 28.602 40.837 31.317 1.00 0.00 C ATOM 223 O GLU A 15 29.135 40.349 30.322 1.00 0.00 O ATOM 224 CB GLU A 15 29.109 43.228 32.060 1.00 0.00 C ATOM 225 CG GLU A 15 30.499 43.300 31.436 1.00 0.00 C ATOM 226 CD GLU A 15 31.410 44.245 32.221 1.00 0.00 C ATOM 227 OE1 GLU A 15 31.758 45.347 31.737 1.00 0.00 O ATOM 228 OE2 GLU A 15 31.853 43.880 33.331 1.00 0.00 O1- ATOM 0 H GLU A 15 26.894 42.732 32.943 1.00 0.00 H new ATOM 0 HA GLU A 15 28.073 42.601 30.276 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.684 44.231 32.090 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.204 42.891 33.092 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.941 42.304 31.409 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.420 43.641 30.404 1.00 0.00 H new ATOM 235 N HIS A 16 28.327 40.114 32.411 1.00 0.00 N ATOM 236 CA HIS A 16 28.584 38.697 32.610 1.00 0.00 C ATOM 237 C HIS A 16 28.095 37.899 31.425 1.00 0.00 C ATOM 238 O HIS A 16 28.828 37.197 30.753 1.00 0.00 O ATOM 239 CB HIS A 16 27.893 38.199 33.912 1.00 0.00 C ATOM 240 CG HIS A 16 28.392 36.821 34.247 1.00 0.00 C ATOM 241 ND1 HIS A 16 29.760 36.617 34.225 1.00 0.00 N ATOM 242 CD2 HIS A 16 27.796 35.588 34.097 1.00 0.00 C ATOM 243 CE1 HIS A 16 29.867 35.441 33.630 1.00 0.00 C ATOM 244 NE2 HIS A 16 28.821 34.701 34.009 1.00 0.00 N ATOM 0 H HIS A 16 27.891 40.539 33.229 1.00 0.00 H new ATOM 0 HA HIS A 16 29.660 38.553 32.707 1.00 0.00 H new ATOM 0 HB2 HIS A 16 28.104 38.884 34.733 1.00 0.00 H new ATOM 0 HB3 HIS A 16 26.811 38.184 33.780 1.00 0.00 H new ATOM 0 HD2 HIS A 16 26.738 35.372 34.058 1.00 0.00 H new ATOM 0 HE1 HIS A 16 30.656 35.134 32.960 1.00 0.00 H new ATOM 0 HE2 HIS A 16 28.798 33.698 34.191 1.00 0.00 H new ATOM 252 N ALA A 17 26.837 38.093 31.106 1.00 0.00 N ATOM 253 CA ALA A 17 26.108 37.369 30.090 1.00 0.00 C ATOM 254 C ALA A 17 26.460 37.723 28.628 1.00 0.00 C ATOM 255 O ALA A 17 25.869 37.197 27.688 1.00 0.00 O ATOM 256 CB ALA A 17 24.677 37.561 30.504 1.00 0.00 C ATOM 0 H ALA A 17 26.264 38.797 31.572 1.00 0.00 H new ATOM 0 HA ALA A 17 26.379 36.314 30.050 1.00 0.00 H new ATOM 0 HB1 ALA A 17 24.022 37.049 29.798 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.528 37.148 31.502 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.440 38.625 30.513 1.00 0.00 H new ATOM 262 N LYS A 18 27.454 38.590 28.424 1.00 0.00 N ATOM 263 CA LYS A 18 28.158 38.763 27.138 1.00 0.00 C ATOM 264 C LYS A 18 29.247 37.692 27.018 1.00 0.00 C ATOM 265 O LYS A 18 29.451 37.117 25.954 1.00 0.00 O ATOM 266 CB LYS A 18 28.820 40.145 27.077 1.00 0.00 C ATOM 267 CG LYS A 18 27.899 41.360 27.237 1.00 0.00 C ATOM 268 CD LYS A 18 26.843 41.424 26.133 1.00 0.00 C ATOM 269 CE LYS A 18 26.081 42.746 26.273 1.00 0.00 C ATOM 270 NZ LYS A 18 24.883 42.774 25.410 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.804 39.206 29.158 1.00 0.00 H new ATOM 0 HA LYS A 18 27.439 38.671 26.324 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.582 40.191 27.855 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.335 40.233 26.121 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.407 41.317 28.208 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.495 42.272 27.222 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.314 41.359 25.152 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.158 40.580 26.214 1.00 0.00 H new ATOM 0 HE2 LYS A 18 25.785 42.888 27.312 1.00 0.00 H new ATOM 0 HE3 LYS A 18 26.738 43.575 26.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 24.391 43.682 25.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 25.168 42.662 24.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 24.245 41.997 25.676 1.00 0.00 H new ATOM 284 N PHE A 19 29.907 37.329 28.123 1.00 0.00 N ATOM 285 CA PHE A 19 30.846 36.193 28.153 1.00 0.00 C ATOM 286 C PHE A 19 30.203 34.917 27.613 1.00 0.00 C ATOM 287 O PHE A 19 30.858 34.156 26.906 1.00 0.00 O ATOM 288 CB PHE A 19 31.413 35.995 29.576 1.00 0.00 C ATOM 289 CG PHE A 19 31.056 34.696 30.315 1.00 0.00 C ATOM 290 CD1 PHE A 19 29.712 34.363 30.575 1.00 0.00 C ATOM 291 CD2 PHE A 19 32.033 33.861 30.881 1.00 0.00 C ATOM 292 CE1 PHE A 19 29.338 33.329 31.426 1.00 0.00 C ATOM 293 CE2 PHE A 19 31.662 32.972 31.881 1.00 0.00 C ATOM 294 CZ PHE A 19 30.327 32.761 32.220 1.00 0.00 C ATOM 0 H PHE A 19 29.809 37.808 29.018 1.00 0.00 H new ATOM 0 HA PHE A 19 31.681 36.426 27.492 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.499 36.058 29.515 1.00 0.00 H new ATOM 0 HB3 PHE A 19 31.079 36.832 30.189 1.00 0.00 H new ATOM 0 HD1 PHE A 19 28.936 34.938 30.091 1.00 0.00 H new ATOM 0 HD2 PHE A 19 33.058 33.910 30.543 1.00 0.00 H new ATOM 0 HE1 PHE A 19 28.317 32.980 31.468 1.00 0.00 H new ATOM 0 HE2 PHE A 19 32.430 32.429 32.411 1.00 0.00 H new ATOM 0 HZ PHE A 19 30.066 32.167 33.084 1.00 0.00 H new ATOM 304 N VAL A 20 28.905 34.745 27.896 1.00 0.00 N ATOM 305 CA VAL A 20 28.154 33.506 27.684 1.00 0.00 C ATOM 306 C VAL A 20 27.935 33.249 26.188 1.00 0.00 C ATOM 307 O VAL A 20 27.569 32.148 25.777 1.00 0.00 O ATOM 308 CB VAL A 20 26.887 33.470 28.572 1.00 0.00 C ATOM 309 CG1 VAL A 20 25.651 34.054 27.885 1.00 0.00 C ATOM 310 CG2 VAL A 20 26.557 32.039 28.993 1.00 0.00 C ATOM 0 H VAL A 20 28.332 35.491 28.292 1.00 0.00 H new ATOM 0 HA VAL A 20 28.740 32.650 28.019 1.00 0.00 H new ATOM 0 HB VAL A 20 27.125 34.087 29.439 1.00 0.00 H new ATOM 0 HG11 VAL A 20 24.798 33.998 28.562 1.00 0.00 H new ATOM 0 HG12 VAL A 20 25.838 35.095 27.622 1.00 0.00 H new ATOM 0 HG13 VAL A 20 25.434 33.485 26.981 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.663 32.040 29.616 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.380 31.430 28.106 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.392 31.624 29.557 1.00 0.00 H new ATOM 320 N GLU A 21 28.215 34.267 25.372 1.00 0.00 N ATOM 321 CA GLU A 21 28.245 34.234 23.917 1.00 0.00 C ATOM 322 C GLU A 21 29.603 33.749 23.418 1.00 0.00 C ATOM 323 O GLU A 21 29.683 32.744 22.715 1.00 0.00 O ATOM 324 CB GLU A 21 27.938 35.646 23.370 1.00 0.00 C ATOM 325 CG GLU A 21 26.763 36.379 24.031 1.00 0.00 C ATOM 326 CD GLU A 21 25.375 35.792 23.723 1.00 0.00 C ATOM 327 OE1 GLU A 21 25.231 34.574 23.439 1.00 0.00 O ATOM 328 OE2 GLU A 21 24.393 36.574 23.757 1.00 0.00 O1- ATOM 0 H GLU A 21 28.440 35.192 25.737 1.00 0.00 H new ATOM 0 HA GLU A 21 27.489 33.536 23.558 1.00 0.00 H new ATOM 0 HB2 GLU A 21 28.832 36.260 23.480 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.736 35.565 22.302 1.00 0.00 H new ATOM 0 HG2 GLU A 21 26.912 36.373 25.111 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.779 37.421 23.712 1.00 0.00 H new ATOM 335 N GLY A 22 30.693 34.377 23.872 1.00 0.00 N ATOM 336 CA GLY A 22 32.060 33.971 23.553 1.00 0.00 C ATOM 337 C GLY A 22 32.380 32.506 23.883 1.00 0.00 C ATOM 338 O GLY A 22 33.265 31.926 23.252 1.00 0.00 O ATOM 0 H GLY A 22 30.646 35.194 24.481 1.00 0.00 H new ATOM 0 HA2 GLY A 22 32.237 34.138 22.491 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.753 34.613 24.097 1.00 0.00 H new ATOM 342 N LEU A 23 31.631 31.870 24.794 1.00 0.00 N ATOM 343 CA LEU A 23 31.784 30.430 25.081 1.00 0.00 C ATOM 344 C LEU A 23 31.482 29.569 23.843 1.00 0.00 C ATOM 345 O LEU A 23 32.115 28.532 23.660 1.00 0.00 O ATOM 346 CB LEU A 23 30.911 29.972 26.276 1.00 0.00 C ATOM 347 CG LEU A 23 30.779 30.971 27.434 1.00 0.00 C ATOM 348 CD1 LEU A 23 30.015 30.428 28.632 1.00 0.00 C ATOM 349 CD2 LEU A 23 32.107 31.474 27.973 1.00 0.00 C ATOM 0 H LEU A 23 30.909 32.329 25.349 1.00 0.00 H new ATOM 0 HA LEU A 23 32.829 30.285 25.357 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.912 29.743 25.904 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.326 29.044 26.669 1.00 0.00 H new ATOM 0 HG LEU A 23 30.227 31.786 26.966 1.00 0.00 H new ATOM 0 HD11 LEU A 23 29.964 31.192 29.408 1.00 0.00 H new ATOM 0 HD12 LEU A 23 29.005 30.154 28.326 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.527 29.548 29.022 1.00 0.00 H new ATOM 0 HD21 LEU A 23 31.927 32.175 28.788 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.693 30.632 28.341 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.656 31.977 27.177 1.00 0.00 H new ATOM 361 N ALA A 24 30.575 30.038 22.982 1.00 0.00 N ATOM 362 CA ALA A 24 30.250 29.457 21.686 1.00 0.00 C ATOM 363 C ALA A 24 31.185 29.950 20.560 1.00 0.00 C ATOM 364 O ALA A 24 31.660 29.138 19.769 1.00 0.00 O ATOM 365 CB ALA A 24 28.781 29.796 21.392 1.00 0.00 C ATOM 0 H ALA A 24 30.024 30.872 23.183 1.00 0.00 H new ATOM 0 HA ALA A 24 30.397 28.378 21.722 1.00 0.00 H new ATOM 0 HB1 ALA A 24 28.497 29.377 20.426 1.00 0.00 H new ATOM 0 HB2 ALA A 24 28.147 29.373 22.171 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.655 30.878 21.369 1.00 0.00 H new ATOM 371 N LEU A 25 31.492 31.255 20.481 1.00 0.00 N ATOM 372 CA LEU A 25 32.238 31.849 19.350 1.00 0.00 C ATOM 373 C LEU A 25 33.697 31.399 19.336 1.00 0.00 C ATOM 374 O LEU A 25 34.274 31.109 18.287 1.00 0.00 O ATOM 375 CB LEU A 25 32.217 33.394 19.394 1.00 0.00 C ATOM 376 CG LEU A 25 30.865 34.028 19.729 1.00 0.00 C ATOM 377 CD1 LEU A 25 30.971 35.552 19.742 1.00 0.00 C ATOM 378 CD2 LEU A 25 29.767 33.603 18.758 1.00 0.00 C ATOM 0 H LEU A 25 31.232 31.932 21.198 1.00 0.00 H new ATOM 0 HA LEU A 25 31.735 31.500 18.448 1.00 0.00 H new ATOM 0 HB2 LEU A 25 32.947 33.729 20.131 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.545 33.772 18.426 1.00 0.00 H new ATOM 0 HG LEU A 25 30.591 33.671 20.722 1.00 0.00 H new ATOM 0 HD11 LEU A 25 29.999 35.982 19.982 1.00 0.00 H new ATOM 0 HD12 LEU A 25 31.699 35.860 20.492 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.291 35.903 18.761 1.00 0.00 H new ATOM 0 HD21 LEU A 25 28.828 34.080 19.039 1.00 0.00 H new ATOM 0 HD22 LEU A 25 30.039 33.905 17.747 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.649 32.520 18.794 1.00 0.00 H new ATOM 390 N PHE A 26 34.298 31.373 20.523 1.00 0.00 N ATOM 391 CA PHE A 26 35.704 31.020 20.705 1.00 0.00 C ATOM 392 C PHE A 26 35.939 29.581 21.177 1.00 0.00 C ATOM 393 O PHE A 26 37.052 29.072 21.019 1.00 0.00 O ATOM 394 CB PHE A 26 36.347 32.007 21.673 1.00 0.00 C ATOM 395 CG PHE A 26 35.916 33.448 21.489 1.00 0.00 C ATOM 396 CD1 PHE A 26 36.119 34.121 20.270 1.00 0.00 C ATOM 397 CD2 PHE A 26 35.305 34.116 22.560 1.00 0.00 C ATOM 398 CE1 PHE A 26 35.748 35.471 20.146 1.00 0.00 C ATOM 399 CE2 PHE A 26 34.904 35.454 22.422 1.00 0.00 C ATOM 400 CZ PHE A 26 35.131 36.131 21.219 1.00 0.00 C ATOM 0 H PHE A 26 33.818 31.599 21.394 1.00 0.00 H new ATOM 0 HA PHE A 26 36.170 31.080 19.721 1.00 0.00 H new ATOM 0 HB2 PHE A 26 36.113 31.700 22.692 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.430 31.949 21.563 1.00 0.00 H new ATOM 0 HD1 PHE A 26 36.559 33.601 19.432 1.00 0.00 H new ATOM 0 HD2 PHE A 26 35.142 33.599 23.494 1.00 0.00 H new ATOM 0 HE1 PHE A 26 35.938 36.000 19.224 1.00 0.00 H new ATOM 0 HE2 PHE A 26 34.420 35.961 23.244 1.00 0.00 H new ATOM 0 HZ PHE A 26 34.831 37.163 21.116 1.00 0.00 H new ATOM 410 N HIS A 27 34.908 28.947 21.755 1.00 0.00 N ATOM 411 CA HIS A 27 34.934 27.548 22.232 1.00 0.00 C ATOM 412 C HIS A 27 36.072 27.278 23.236 1.00 0.00 C ATOM 413 O HIS A 27 37.145 26.792 22.873 1.00 0.00 O ATOM 414 CB HIS A 27 34.914 26.566 21.042 1.00 0.00 C ATOM 415 CG HIS A 27 35.135 25.124 21.442 1.00 0.00 C ATOM 416 ND1 HIS A 27 34.375 24.419 22.378 1.00 0.00 N ATOM 417 CD2 HIS A 27 36.152 24.324 21.003 1.00 0.00 C ATOM 418 CE1 HIS A 27 34.961 23.212 22.492 1.00 0.00 C ATOM 419 NE2 HIS A 27 36.030 23.128 21.682 1.00 0.00 N ATOM 0 H HIS A 27 34.008 29.401 21.910 1.00 0.00 H new ATOM 0 HA HIS A 27 34.022 27.374 22.803 1.00 0.00 H new ATOM 0 HB2 HIS A 27 33.956 26.649 20.529 1.00 0.00 H new ATOM 0 HB3 HIS A 27 35.684 26.858 20.328 1.00 0.00 H new ATOM 0 HD2 HIS A 27 36.903 24.577 20.270 1.00 0.00 H new ATOM 0 HE1 HIS A 27 34.619 22.421 23.144 1.00 0.00 H new ATOM 0 HE2 HIS A 27 36.645 22.320 21.585 1.00 0.00 H new ATOM 427 N LYS A 28 35.831 27.614 24.514 1.00 0.00 N ATOM 428 CA LYS A 28 36.740 27.350 25.658 1.00 0.00 C ATOM 429 C LYS A 28 38.121 27.987 25.413 1.00 0.00 C ATOM 430 O LYS A 28 39.146 27.318 25.274 1.00 0.00 O ATOM 431 CB LYS A 28 36.751 25.826 25.953 1.00 0.00 C ATOM 432 CG LYS A 28 37.146 25.382 27.378 1.00 0.00 C ATOM 433 CD LYS A 28 38.622 25.611 27.742 1.00 0.00 C ATOM 434 CE LYS A 28 39.045 24.939 29.056 1.00 0.00 C ATOM 435 NZ LYS A 28 39.231 23.472 28.917 1.00 0.00 N1+ ATOM 0 H LYS A 28 34.975 28.091 24.795 1.00 0.00 H new ATOM 0 HA LYS A 28 36.381 27.831 26.568 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.756 25.435 25.742 1.00 0.00 H new ATOM 0 HB3 LYS A 28 37.436 25.352 25.250 1.00 0.00 H new ATOM 0 HG2 LYS A 28 36.523 25.917 28.095 1.00 0.00 H new ATOM 0 HG3 LYS A 28 36.920 24.321 27.488 1.00 0.00 H new ATOM 0 HD2 LYS A 28 39.249 25.235 26.934 1.00 0.00 H new ATOM 0 HD3 LYS A 28 38.807 26.683 27.816 1.00 0.00 H new ATOM 0 HE2 LYS A 28 39.975 25.387 29.405 1.00 0.00 H new ATOM 0 HE3 LYS A 28 38.291 25.135 29.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 39.516 23.070 29.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 38.338 23.036 28.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 39.970 23.281 28.210 1.00 0.00 H new ATOM 449 N ASP A 29 38.126 29.313 25.285 1.00 0.00 N ATOM 450 CA ASP A 29 39.290 30.111 24.887 1.00 0.00 C ATOM 451 C ASP A 29 39.165 31.534 25.456 1.00 0.00 C ATOM 452 O ASP A 29 38.708 32.484 24.811 1.00 0.00 O ATOM 453 CB ASP A 29 39.412 30.086 23.355 1.00 0.00 C ATOM 454 CG ASP A 29 40.807 30.432 22.830 1.00 0.00 C ATOM 455 OD1 ASP A 29 41.736 30.671 23.636 1.00 0.00 O ATOM 456 OD2 ASP A 29 40.984 30.403 21.587 1.00 0.00 O1- ATOM 0 H ASP A 29 37.297 29.881 25.460 1.00 0.00 H new ATOM 0 HA ASP A 29 40.208 29.690 25.297 1.00 0.00 H new ATOM 0 HB2 ASP A 29 39.137 29.094 22.996 1.00 0.00 H new ATOM 0 HB3 ASP A 29 38.693 30.788 22.933 1.00 0.00 H new ATOM 461 N TRP A 30 39.491 31.681 26.738 1.00 0.00 N ATOM 462 CA TRP A 30 39.242 32.890 27.512 1.00 0.00 C ATOM 463 C TRP A 30 40.044 34.089 26.973 1.00 0.00 C ATOM 464 O TRP A 30 39.573 35.230 27.012 1.00 0.00 O ATOM 465 CB TRP A 30 39.595 32.591 28.974 1.00 0.00 C ATOM 466 CG TRP A 30 39.284 31.225 29.514 1.00 0.00 C ATOM 467 CD1 TRP A 30 40.084 30.514 30.337 1.00 0.00 C ATOM 468 CD2 TRP A 30 38.084 30.415 29.346 1.00 0.00 C ATOM 469 NE1 TRP A 30 39.453 29.340 30.700 1.00 0.00 N ATOM 470 CE2 TRP A 30 38.192 29.247 30.156 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.903 30.571 28.602 1.00 0.00 C ATOM 472 CZ2 TRP A 30 37.138 28.330 30.294 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.824 29.690 28.759 1.00 0.00 C ATOM 474 CH2 TRP A 30 35.925 28.577 29.625 1.00 0.00 C ATOM 0 H TRP A 30 39.946 30.945 27.278 1.00 0.00 H new ATOM 0 HA TRP A 30 38.192 33.170 27.430 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.664 32.764 29.100 1.00 0.00 H new ATOM 0 HB3 TRP A 30 39.078 33.321 29.597 1.00 0.00 H new ATOM 0 HD1 TRP A 30 41.068 30.817 30.662 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.871 28.628 31.299 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.825 31.385 27.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 37.257 27.447 30.905 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.908 29.863 28.214 1.00 0.00 H new ATOM 0 HH2 TRP A 30 35.079 27.922 29.772 1.00 0.00 H new ATOM 485 N LYS A 31 41.198 33.799 26.348 1.00 0.00 N ATOM 486 CA LYS A 31 42.074 34.712 25.588 1.00 0.00 C ATOM 487 C LYS A 31 41.419 35.311 24.328 1.00 0.00 C ATOM 488 O LYS A 31 42.078 36.050 23.600 1.00 0.00 O ATOM 489 CB LYS A 31 43.405 34.009 25.230 1.00 0.00 C ATOM 490 CG LYS A 31 44.404 33.875 26.395 1.00 0.00 C ATOM 491 CD LYS A 31 44.037 32.783 27.408 1.00 0.00 C ATOM 492 CE LYS A 31 45.189 32.482 28.374 1.00 0.00 C ATOM 493 NZ LYS A 31 46.248 31.641 27.770 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.572 32.850 26.361 1.00 0.00 H new ATOM 0 HA LYS A 31 42.269 35.557 26.248 1.00 0.00 H new ATOM 0 HB2 LYS A 31 43.181 33.013 24.847 1.00 0.00 H new ATOM 0 HB3 LYS A 31 43.884 34.561 24.422 1.00 0.00 H new ATOM 0 HG2 LYS A 31 45.393 33.663 25.989 1.00 0.00 H new ATOM 0 HG3 LYS A 31 44.471 34.831 26.915 1.00 0.00 H new ATOM 0 HD2 LYS A 31 43.161 33.096 27.976 1.00 0.00 H new ATOM 0 HD3 LYS A 31 43.764 31.872 26.875 1.00 0.00 H new ATOM 0 HE2 LYS A 31 45.627 33.421 28.711 1.00 0.00 H new ATOM 0 HE3 LYS A 31 44.793 31.980 29.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 46.998 31.472 28.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 45.841 30.732 27.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 46.649 32.128 26.944 1.00 0.00 H new ATOM 507 N LYS A 32 40.127 35.066 24.083 1.00 0.00 N ATOM 508 CA LYS A 32 39.321 35.740 23.045 1.00 0.00 C ATOM 509 C LYS A 32 38.075 36.419 23.622 1.00 0.00 C ATOM 510 O LYS A 32 37.684 37.475 23.133 1.00 0.00 O ATOM 511 CB LYS A 32 38.942 34.718 21.965 1.00 0.00 C ATOM 512 CG LYS A 32 40.112 34.055 21.219 1.00 0.00 C ATOM 513 CD LYS A 32 40.874 35.006 20.281 1.00 0.00 C ATOM 514 CE LYS A 32 40.049 35.492 19.083 1.00 0.00 C ATOM 515 NZ LYS A 32 39.808 34.425 18.085 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.594 34.376 24.612 1.00 0.00 H new ATOM 0 HA LYS A 32 39.923 36.535 22.605 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.343 33.934 22.429 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.305 35.214 21.232 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.810 33.645 21.949 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.730 33.216 20.637 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.211 35.871 20.852 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.766 34.500 19.913 1.00 0.00 H new ATOM 0 HE2 LYS A 32 39.092 35.875 19.437 1.00 0.00 H new ATOM 0 HE3 LYS A 32 40.567 36.322 18.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 39.247 34.807 17.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 40.718 34.075 17.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 39.289 33.642 18.532 1.00 0.00 H new ATOM 529 N ILE A 33 37.519 35.892 24.721 1.00 0.00 N ATOM 530 CA ILE A 33 36.355 36.466 25.429 1.00 0.00 C ATOM 531 C ILE A 33 36.579 37.914 25.852 1.00 0.00 C ATOM 532 O ILE A 33 35.696 38.754 25.679 1.00 0.00 O ATOM 533 CB ILE A 33 35.949 35.594 26.639 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.468 34.207 26.175 1.00 0.00 C ATOM 535 CG2 ILE A 33 34.845 36.291 27.454 1.00 0.00 C ATOM 536 CD1 ILE A 33 35.036 33.296 27.325 1.00 0.00 C ATOM 0 H ILE A 33 37.869 35.038 25.155 1.00 0.00 H new ATOM 0 HA ILE A 33 35.531 36.470 24.716 1.00 0.00 H new ATOM 0 HB ILE A 33 36.826 35.461 27.273 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.632 34.332 25.487 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.269 33.721 25.618 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.569 35.665 28.303 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.211 37.252 27.815 1.00 0.00 H new ATOM 0 HG23 ILE A 33 33.972 36.450 26.822 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.709 32.336 26.926 1.00 0.00 H new ATOM 0 HD12 ILE A 33 35.876 33.141 28.001 1.00 0.00 H new ATOM 0 HD13 ILE A 33 34.214 33.761 27.869 1.00 0.00 H new ATOM 548 N LYS A 34 37.760 38.222 26.387 1.00 0.00 N ATOM 549 CA LYS A 34 38.077 39.556 26.920 1.00 0.00 C ATOM 550 C LYS A 34 37.980 40.694 25.888 1.00 0.00 C ATOM 551 O LYS A 34 37.706 41.839 26.245 1.00 0.00 O ATOM 552 CB LYS A 34 39.403 39.434 27.692 1.00 0.00 C ATOM 553 CG LYS A 34 40.699 39.562 26.891 1.00 0.00 C ATOM 554 CD LYS A 34 40.855 38.590 25.710 1.00 0.00 C ATOM 555 CE LYS A 34 42.294 38.590 25.153 1.00 0.00 C ATOM 556 NZ LYS A 34 42.926 39.929 25.091 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.528 37.556 26.465 1.00 0.00 H new ATOM 0 HA LYS A 34 37.308 39.881 27.621 1.00 0.00 H new ATOM 0 HB2 LYS A 34 39.411 40.198 28.470 1.00 0.00 H new ATOM 0 HB3 LYS A 34 39.412 38.467 28.195 1.00 0.00 H new ATOM 0 HG2 LYS A 34 40.769 40.581 26.510 1.00 0.00 H new ATOM 0 HG3 LYS A 34 41.539 39.417 27.570 1.00 0.00 H new ATOM 0 HD2 LYS A 34 40.590 37.583 26.031 1.00 0.00 H new ATOM 0 HD3 LYS A 34 40.159 38.866 24.918 1.00 0.00 H new ATOM 0 HE2 LYS A 34 42.911 37.939 25.773 1.00 0.00 H new ATOM 0 HE3 LYS A 34 42.283 38.160 24.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 43.664 39.931 24.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 42.206 40.643 24.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.353 40.154 26.012 1.00 0.00 H new ATOM 570 N GLU A 35 38.054 40.339 24.607 1.00 0.00 N ATOM 571 CA GLU A 35 37.797 41.236 23.472 1.00 0.00 C ATOM 572 C GLU A 35 36.304 41.486 23.170 1.00 0.00 C ATOM 573 O GLU A 35 35.978 42.574 22.692 1.00 0.00 O ATOM 574 CB GLU A 35 38.441 40.667 22.197 1.00 0.00 C ATOM 575 CG GLU A 35 39.942 40.371 22.267 1.00 0.00 C ATOM 576 CD GLU A 35 40.740 41.539 22.845 1.00 0.00 C ATOM 577 OE1 GLU A 35 41.140 42.434 22.064 1.00 0.00 O ATOM 578 OE2 GLU A 35 40.986 41.577 24.071 1.00 0.00 O1- ATOM 0 H GLU A 35 38.301 39.393 24.317 1.00 0.00 H new ATOM 0 HA GLU A 35 38.233 42.191 23.766 1.00 0.00 H new ATOM 0 HB2 GLU A 35 37.923 39.745 21.935 1.00 0.00 H new ATOM 0 HB3 GLU A 35 38.269 41.372 21.383 1.00 0.00 H new ATOM 0 HG2 GLU A 35 40.106 39.484 22.879 1.00 0.00 H new ATOM 0 HG3 GLU A 35 40.311 40.142 21.267 1.00 0.00 H new ATOM 585 N TYR A 36 35.403 40.526 23.432 1.00 0.00 N ATOM 586 CA TYR A 36 33.976 40.598 23.052 1.00 0.00 C ATOM 587 C TYR A 36 33.201 41.551 23.963 1.00 0.00 C ATOM 588 O TYR A 36 32.413 42.390 23.529 1.00 0.00 O ATOM 589 CB TYR A 36 33.363 39.188 23.134 1.00 0.00 C ATOM 590 CG TYR A 36 31.878 39.123 22.821 1.00 0.00 C ATOM 591 CD1 TYR A 36 30.920 38.973 23.847 1.00 0.00 C ATOM 592 CD2 TYR A 36 31.456 39.212 21.481 1.00 0.00 C ATOM 593 CE1 TYR A 36 29.547 38.932 23.527 1.00 0.00 C ATOM 594 CE2 TYR A 36 30.087 39.178 21.162 1.00 0.00 C ATOM 595 CZ TYR A 36 29.128 39.047 22.187 1.00 0.00 C ATOM 596 OH TYR A 36 27.807 39.016 21.884 1.00 0.00 O ATOM 0 H TYR A 36 35.645 39.664 23.921 1.00 0.00 H new ATOM 0 HA TYR A 36 33.908 40.982 22.034 1.00 0.00 H new ATOM 0 HB2 TYR A 36 33.895 38.534 22.443 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.527 38.793 24.137 1.00 0.00 H new ATOM 0 HD1 TYR A 36 31.238 38.890 24.876 1.00 0.00 H new ATOM 0 HD2 TYR A 36 32.188 39.307 20.693 1.00 0.00 H new ATOM 0 HE1 TYR A 36 28.815 38.812 24.312 1.00 0.00 H new ATOM 0 HE2 TYR A 36 29.770 39.252 20.132 1.00 0.00 H new ATOM 0 HH TYR A 36 27.691 39.109 20.915 1.00 0.00 H new ATOM 606 N ILE A 37 33.490 41.426 25.256 1.00 0.00 N ATOM 607 CA ILE A 37 33.021 42.342 26.302 1.00 0.00 C ATOM 608 C ILE A 37 33.665 43.727 26.139 1.00 0.00 C ATOM 609 O ILE A 37 32.984 44.751 26.211 1.00 0.00 O ATOM 610 CB ILE A 37 33.306 41.705 27.676 1.00 0.00 C ATOM 611 CG1 ILE A 37 32.424 40.449 27.862 1.00 0.00 C ATOM 612 CG2 ILE A 37 33.007 42.669 28.827 1.00 0.00 C ATOM 613 CD1 ILE A 37 33.100 39.139 27.491 1.00 0.00 C ATOM 0 H ILE A 37 34.070 40.669 25.618 1.00 0.00 H new ATOM 0 HA ILE A 37 31.946 42.500 26.217 1.00 0.00 H new ATOM 0 HB ILE A 37 34.365 41.448 27.698 1.00 0.00 H new ATOM 0 HG12 ILE A 37 32.106 40.396 28.903 1.00 0.00 H new ATOM 0 HG13 ILE A 37 31.523 40.561 27.258 1.00 0.00 H new ATOM 0 HG21 ILE A 37 33.222 42.179 29.777 1.00 0.00 H new ATOM 0 HG22 ILE A 37 33.630 43.558 28.728 1.00 0.00 H new ATOM 0 HG23 ILE A 37 31.956 42.957 28.797 1.00 0.00 H new ATOM 0 HD11 ILE A 37 32.407 38.313 27.653 1.00 0.00 H new ATOM 0 HD12 ILE A 37 33.394 39.165 26.442 1.00 0.00 H new ATOM 0 HD13 ILE A 37 33.985 38.998 28.112 1.00 0.00 H new ATOM 625 N GLY A 38 34.966 43.743 25.838 1.00 0.00 N ATOM 626 CA GLY A 38 35.716 44.931 25.443 1.00 0.00 C ATOM 627 C GLY A 38 36.789 45.289 26.463 1.00 0.00 C ATOM 628 O GLY A 38 36.481 45.683 27.588 1.00 0.00 O ATOM 0 H GLY A 38 35.542 42.901 25.864 1.00 0.00 H new ATOM 0 HA2 GLY A 38 36.180 44.761 24.472 1.00 0.00 H new ATOM 0 HA3 GLY A 38 35.031 45.771 25.326 1.00 0.00 H new ATOM 682 N VAL A 42 41.835 38.685 31.282 1.00 0.00 N ATOM 683 CA VAL A 42 41.230 37.344 31.399 1.00 0.00 C ATOM 684 C VAL A 42 40.951 36.937 32.866 1.00 0.00 C ATOM 685 O VAL A 42 40.112 36.074 33.098 1.00 0.00 O ATOM 686 CB VAL A 42 42.026 36.307 30.566 1.00 0.00 C ATOM 687 CG1 VAL A 42 41.428 34.907 30.627 1.00 0.00 C ATOM 688 CG2 VAL A 42 42.102 36.723 29.095 1.00 0.00 C ATOM 0 HA VAL A 42 40.235 37.375 30.956 1.00 0.00 H new ATOM 0 HB VAL A 42 43.020 36.282 31.012 1.00 0.00 H new ATOM 0 HG11 VAL A 42 42.030 34.228 30.024 1.00 0.00 H new ATOM 0 HG12 VAL A 42 41.416 34.561 31.661 1.00 0.00 H new ATOM 0 HG13 VAL A 42 40.409 34.929 30.240 1.00 0.00 H new ATOM 0 HG21 VAL A 42 42.666 35.977 28.535 1.00 0.00 H new ATOM 0 HG22 VAL A 42 41.095 36.799 28.686 1.00 0.00 H new ATOM 0 HG23 VAL A 42 42.600 37.689 29.015 1.00 0.00 H new ATOM 698 N VAL A 43 41.518 37.616 33.872 1.00 0.00 N ATOM 699 CA VAL A 43 41.477 37.231 35.309 1.00 0.00 C ATOM 700 C VAL A 43 40.066 36.948 35.865 1.00 0.00 C ATOM 701 O VAL A 43 39.798 35.870 36.393 1.00 0.00 O ATOM 702 CB VAL A 43 42.166 38.310 36.182 1.00 0.00 C ATOM 703 CG1 VAL A 43 42.187 37.937 37.670 1.00 0.00 C ATOM 704 CG2 VAL A 43 43.614 38.565 35.755 1.00 0.00 C ATOM 0 H VAL A 43 42.038 38.479 33.714 1.00 0.00 H new ATOM 0 HA VAL A 43 42.019 36.286 35.360 1.00 0.00 H new ATOM 0 HB VAL A 43 41.567 39.209 36.034 1.00 0.00 H new ATOM 0 HG11 VAL A 43 42.681 38.727 38.236 1.00 0.00 H new ATOM 0 HG12 VAL A 43 41.165 37.817 38.030 1.00 0.00 H new ATOM 0 HG13 VAL A 43 42.730 37.001 37.803 1.00 0.00 H new ATOM 0 HG21 VAL A 43 44.053 39.329 36.397 1.00 0.00 H new ATOM 0 HG22 VAL A 43 44.187 37.642 35.844 1.00 0.00 H new ATOM 0 HG23 VAL A 43 43.633 38.906 34.720 1.00 0.00 H new ATOM 714 N GLN A 44 39.142 37.906 35.740 1.00 0.00 N ATOM 715 CA GLN A 44 37.733 37.771 36.180 1.00 0.00 C ATOM 716 C GLN A 44 36.942 36.849 35.255 1.00 0.00 C ATOM 717 O GLN A 44 35.951 36.246 35.657 1.00 0.00 O ATOM 718 CB GLN A 44 36.992 39.126 36.259 1.00 0.00 C ATOM 719 CG GLN A 44 37.866 40.386 36.351 1.00 0.00 C ATOM 720 CD GLN A 44 38.581 40.761 35.053 1.00 0.00 C ATOM 721 OE1 GLN A 44 38.208 40.210 33.916 1.00 0.00 O flip ATOM 722 NE2 GLN A 44 39.566 41.487 35.064 1.00 0.00 N flip ATOM 0 H GLN A 44 39.347 38.815 35.325 1.00 0.00 H new ATOM 0 HA GLN A 44 37.788 37.344 37.181 1.00 0.00 H new ATOM 0 HB2 GLN A 44 36.355 39.217 35.379 1.00 0.00 H new ATOM 0 HB3 GLN A 44 36.334 39.104 37.128 1.00 0.00 H new ATOM 0 HG2 GLN A 44 37.241 41.224 36.661 1.00 0.00 H new ATOM 0 HG3 GLN A 44 38.612 40.238 37.132 1.00 0.00 H new ATOM 0 HE21 GLN A 44 39.869 41.922 35.935 1.00 0.00 H new ATOM 0 HE22 GLN A 44 40.084 41.657 34.202 1.00 0.00 H new ATOM 731 N ILE A 45 37.349 36.773 33.988 1.00 0.00 N ATOM 732 CA ILE A 45 36.727 35.866 33.025 1.00 0.00 C ATOM 733 C ILE A 45 37.059 34.418 33.365 1.00 0.00 C ATOM 734 O ILE A 45 36.155 33.602 33.306 1.00 0.00 O ATOM 735 CB ILE A 45 37.100 36.244 31.572 1.00 0.00 C ATOM 736 CG1 ILE A 45 36.426 37.578 31.179 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.709 35.152 30.557 1.00 0.00 C ATOM 738 CD1 ILE A 45 37.123 38.294 30.022 1.00 0.00 C ATOM 0 H ILE A 45 38.111 37.332 33.604 1.00 0.00 H new ATOM 0 HA ILE A 45 35.644 35.970 33.095 1.00 0.00 H new ATOM 0 HB ILE A 45 38.185 36.348 31.541 1.00 0.00 H new ATOM 0 HG12 ILE A 45 35.389 37.385 30.905 1.00 0.00 H new ATOM 0 HG13 ILE A 45 36.409 38.237 32.047 1.00 0.00 H new ATOM 0 HG21 ILE A 45 36.993 35.469 29.554 1.00 0.00 H new ATOM 0 HG22 ILE A 45 37.225 34.224 30.804 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.632 34.989 30.594 1.00 0.00 H new ATOM 0 HD11 ILE A 45 36.597 39.222 29.799 1.00 0.00 H new ATOM 0 HD12 ILE A 45 38.153 38.518 30.300 1.00 0.00 H new ATOM 0 HD13 ILE A 45 37.117 37.653 29.141 1.00 0.00 H new ATOM 750 N ARG A 46 38.288 34.083 33.766 1.00 0.00 N ATOM 751 CA ARG A 46 38.717 32.687 33.998 1.00 0.00 C ATOM 752 C ARG A 46 37.977 32.052 35.177 1.00 0.00 C ATOM 753 O ARG A 46 37.478 30.935 35.074 1.00 0.00 O ATOM 754 CB ARG A 46 40.246 32.672 34.184 1.00 0.00 C ATOM 755 CG ARG A 46 40.868 31.289 33.915 1.00 0.00 C ATOM 756 CD ARG A 46 42.280 31.398 33.316 1.00 0.00 C ATOM 757 NE ARG A 46 42.859 30.063 33.064 1.00 0.00 N ATOM 758 CZ ARG A 46 43.749 29.731 32.145 1.00 0.00 C ATOM 759 NH1 ARG A 46 44.311 30.576 31.334 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 44.131 28.505 31.975 1.00 0.00 N ATOM 0 H ARG A 46 39.022 34.769 33.942 1.00 0.00 H new ATOM 0 HA ARG A 46 38.459 32.076 33.133 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.696 33.404 33.513 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.486 32.982 35.201 1.00 0.00 H new ATOM 0 HG2 ARG A 46 40.912 30.724 34.846 1.00 0.00 H new ATOM 0 HG3 ARG A 46 40.227 30.730 33.233 1.00 0.00 H new ATOM 0 HD2 ARG A 46 42.240 31.961 32.384 1.00 0.00 H new ATOM 0 HD3 ARG A 46 42.925 31.954 33.997 1.00 0.00 H new ATOM 0 HE ARG A 46 42.534 29.309 33.670 1.00 0.00 H new ATOM 0 HH11 ARG A 46 44.072 31.566 31.384 1.00 0.00 H new ATOM 0 HH12 ARG A 46 44.991 30.249 30.648 1.00 0.00 H new ATOM 0 HH21 ARG A 46 43.743 27.764 32.559 1.00 0.00 H new ATOM 0 HH22 ARG A 46 44.820 28.280 31.257 1.00 0.00 H new ATOM 774 N SER A 47 37.824 32.821 36.251 1.00 0.00 N ATOM 775 CA SER A 47 37.045 32.443 37.444 1.00 0.00 C ATOM 776 C SER A 47 35.529 32.375 37.212 1.00 0.00 C ATOM 777 O SER A 47 34.891 31.441 37.701 1.00 0.00 O ATOM 778 CB SER A 47 37.347 33.426 38.559 1.00 0.00 C ATOM 779 OG SER A 47 37.103 34.754 38.170 1.00 0.00 O ATOM 0 H SER A 47 38.245 33.747 36.326 1.00 0.00 H new ATOM 0 HA SER A 47 37.351 31.431 37.709 1.00 0.00 H new ATOM 0 HB2 SER A 47 36.737 33.185 39.430 1.00 0.00 H new ATOM 0 HB3 SER A 47 38.389 33.322 38.861 1.00 0.00 H new ATOM 0 HG SER A 47 37.308 35.356 38.916 1.00 0.00 H new ATOM 785 N HIS A 48 34.964 33.217 36.333 1.00 0.00 N ATOM 786 CA HIS A 48 33.565 33.090 35.902 1.00 0.00 C ATOM 787 C HIS A 48 33.341 32.037 34.813 1.00 0.00 C ATOM 788 O HIS A 48 32.257 31.467 34.725 1.00 0.00 O ATOM 789 CB HIS A 48 33.022 34.453 35.480 1.00 0.00 C ATOM 790 CG HIS A 48 32.232 35.062 36.619 1.00 0.00 C ATOM 791 ND1 HIS A 48 32.786 35.791 37.679 1.00 0.00 N ATOM 792 CD2 HIS A 48 30.938 34.758 36.920 1.00 0.00 C ATOM 793 CE1 HIS A 48 31.791 35.936 38.581 1.00 0.00 C ATOM 794 NE2 HIS A 48 30.681 35.319 38.158 1.00 0.00 N ATOM 0 H HIS A 48 35.460 33.999 35.905 1.00 0.00 H new ATOM 0 HA HIS A 48 33.006 32.728 36.765 1.00 0.00 H new ATOM 0 HB2 HIS A 48 33.844 35.112 35.201 1.00 0.00 H new ATOM 0 HB3 HIS A 48 32.387 34.346 34.601 1.00 0.00 H new ATOM 0 HD2 HIS A 48 30.249 34.191 36.312 1.00 0.00 H new ATOM 0 HE1 HIS A 48 31.879 36.474 39.513 1.00 0.00 H new ATOM 0 HE2 HIS A 48 29.796 35.271 38.663 1.00 0.00 H new ATOM 802 N ALA A 49 34.359 31.693 34.031 1.00 0.00 N ATOM 803 CA ALA A 49 34.291 30.682 32.978 1.00 0.00 C ATOM 804 C ALA A 49 34.243 29.243 33.521 1.00 0.00 C ATOM 805 O ALA A 49 34.092 28.261 32.811 1.00 0.00 O ATOM 806 CB ALA A 49 35.425 30.925 32.005 1.00 0.00 C ATOM 0 H ALA A 49 35.281 32.121 34.113 1.00 0.00 H new ATOM 0 HA ALA A 49 33.346 30.784 32.445 1.00 0.00 H new ATOM 0 HB1 ALA A 49 35.390 30.179 31.211 1.00 0.00 H new ATOM 0 HB2 ALA A 49 35.326 31.920 31.572 1.00 0.00 H new ATOM 0 HB3 ALA A 49 36.377 30.851 32.530 1.00 0.00 H new ATOM 812 N GLN A 50 34.374 29.134 34.824 1.00 0.00 N ATOM 813 CA GLN A 50 34.048 27.985 35.656 1.00 0.00 C ATOM 814 C GLN A 50 32.596 28.078 36.177 1.00 0.00 C ATOM 815 O GLN A 50 31.907 27.063 36.230 1.00 0.00 O ATOM 816 CB GLN A 50 35.047 27.956 36.817 1.00 0.00 C ATOM 817 CG GLN A 50 36.410 27.384 36.402 1.00 0.00 C ATOM 818 CD GLN A 50 37.418 27.470 37.544 1.00 0.00 C ATOM 819 OE1 GLN A 50 37.821 28.546 37.971 1.00 0.00 O ATOM 820 NE2 GLN A 50 37.872 26.363 38.089 1.00 0.00 N ATOM 0 H GLN A 50 34.741 29.907 35.379 1.00 0.00 H new ATOM 0 HA GLN A 50 34.118 27.065 35.076 1.00 0.00 H new ATOM 0 HB2 GLN A 50 35.182 28.967 37.202 1.00 0.00 H new ATOM 0 HB3 GLN A 50 34.637 27.357 37.631 1.00 0.00 H new ATOM 0 HG2 GLN A 50 36.292 26.345 36.095 1.00 0.00 H new ATOM 0 HG3 GLN A 50 36.788 27.930 35.538 1.00 0.00 H new ATOM 0 HE21 GLN A 50 37.549 25.457 37.748 1.00 0.00 H new ATOM 0 HE22 GLN A 50 38.547 26.410 38.852 1.00 0.00 H new ATOM 829 N LYS A 51 32.095 29.280 36.520 1.00 0.00 N ATOM 830 CA LYS A 51 30.749 29.503 37.084 1.00 0.00 C ATOM 831 C LYS A 51 29.626 29.155 36.112 1.00 0.00 C ATOM 832 O LYS A 51 28.638 28.581 36.572 1.00 0.00 O ATOM 833 CB LYS A 51 30.557 30.962 37.551 1.00 0.00 C ATOM 834 CG LYS A 51 31.323 31.380 38.817 1.00 0.00 C ATOM 835 CD LYS A 51 30.706 30.833 40.118 1.00 0.00 C ATOM 836 CE LYS A 51 30.875 31.858 41.250 1.00 0.00 C ATOM 837 NZ LYS A 51 30.159 31.459 42.485 1.00 0.00 N1+ ATOM 0 H LYS A 51 32.627 30.143 36.410 1.00 0.00 H new ATOM 0 HA LYS A 51 30.688 28.829 37.938 1.00 0.00 H new ATOM 0 HB2 LYS A 51 30.855 31.623 36.737 1.00 0.00 H new ATOM 0 HB3 LYS A 51 29.494 31.128 37.724 1.00 0.00 H new ATOM 0 HG2 LYS A 51 32.354 31.033 38.739 1.00 0.00 H new ATOM 0 HG3 LYS A 51 31.356 32.468 38.869 1.00 0.00 H new ATOM 0 HD2 LYS A 51 29.648 30.617 39.966 1.00 0.00 H new ATOM 0 HD3 LYS A 51 31.187 29.894 40.392 1.00 0.00 H new ATOM 0 HE2 LYS A 51 31.935 31.979 41.471 1.00 0.00 H new ATOM 0 HE3 LYS A 51 30.506 32.828 40.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 30.303 32.182 43.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 29.143 31.368 42.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 30.528 30.546 42.821 1.00 0.00 H new ATOM 851 N TYR A 52 29.751 29.444 34.804 1.00 0.00 N ATOM 852 CA TYR A 52 28.683 29.088 33.850 1.00 0.00 C ATOM 853 C TYR A 52 28.375 27.575 33.895 1.00 0.00 C ATOM 854 O TYR A 52 27.214 27.167 33.851 1.00 0.00 O ATOM 855 CB TYR A 52 29.044 29.522 32.420 1.00 0.00 C ATOM 856 CG TYR A 52 29.837 28.532 31.594 1.00 0.00 C ATOM 857 CD1 TYR A 52 29.144 27.503 30.927 1.00 0.00 C ATOM 858 CD2 TYR A 52 31.243 28.594 31.528 1.00 0.00 C ATOM 859 CE1 TYR A 52 29.851 26.503 30.243 1.00 0.00 C ATOM 860 CE2 TYR A 52 31.947 27.602 30.820 1.00 0.00 C ATOM 861 CZ TYR A 52 31.259 26.552 30.176 1.00 0.00 C ATOM 862 OH TYR A 52 31.938 25.597 29.485 1.00 0.00 O ATOM 0 H TYR A 52 30.558 29.911 34.390 1.00 0.00 H new ATOM 0 HA TYR A 52 27.785 29.627 34.151 1.00 0.00 H new ATOM 0 HB2 TYR A 52 28.120 29.747 31.888 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.612 30.450 32.478 1.00 0.00 H new ATOM 0 HD1 TYR A 52 28.064 27.484 30.942 1.00 0.00 H new ATOM 0 HD2 TYR A 52 31.776 29.396 32.017 1.00 0.00 H new ATOM 0 HE1 TYR A 52 29.316 25.694 29.767 1.00 0.00 H new ATOM 0 HE2 TYR A 52 33.025 27.645 30.769 1.00 0.00 H new ATOM 0 HH TYR A 52 32.900 25.777 29.537 1.00 0.00 H new ATOM 872 N PHE A 53 29.422 26.749 34.015 1.00 0.00 N ATOM 873 CA PHE A 53 29.353 25.289 33.972 1.00 0.00 C ATOM 874 C PHE A 53 28.604 24.724 35.192 1.00 0.00 C ATOM 875 O PHE A 53 27.870 23.739 35.088 1.00 0.00 O ATOM 876 CB PHE A 53 30.795 24.755 33.894 1.00 0.00 C ATOM 877 CG PHE A 53 30.910 23.260 33.649 1.00 0.00 C ATOM 878 CD1 PHE A 53 30.937 22.361 34.734 1.00 0.00 C ATOM 879 CD2 PHE A 53 31.004 22.775 32.330 1.00 0.00 C ATOM 880 CE1 PHE A 53 31.053 20.982 34.497 1.00 0.00 C ATOM 881 CE2 PHE A 53 31.124 21.394 32.098 1.00 0.00 C ATOM 882 CZ PHE A 53 31.137 20.498 33.181 1.00 0.00 C ATOM 0 H PHE A 53 30.372 27.094 34.149 1.00 0.00 H new ATOM 0 HA PHE A 53 28.789 24.966 33.097 1.00 0.00 H new ATOM 0 HB2 PHE A 53 31.319 25.281 33.096 1.00 0.00 H new ATOM 0 HB3 PHE A 53 31.308 24.997 34.825 1.00 0.00 H new ATOM 0 HD1 PHE A 53 30.869 22.732 35.746 1.00 0.00 H new ATOM 0 HD2 PHE A 53 30.984 23.463 31.498 1.00 0.00 H new ATOM 0 HE1 PHE A 53 31.078 20.292 35.328 1.00 0.00 H new ATOM 0 HE2 PHE A 53 31.206 21.021 31.088 1.00 0.00 H new ATOM 0 HZ PHE A 53 31.212 19.436 33.001 1.00 0.00 H new