USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 329 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 47 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 51 LYS NZ :NH3+ 167:sc= 0.635 (180deg=0.533) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0176 USER MOD Single : A 16 HIS : no HD1:sc= -0.214 X(o=-0.21,f=0.026) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 155:sc= 1.02 (180deg=0.589) USER MOD Single : A 34 LYS NZ :NH3+ -168:sc= 0.91 (180deg=0.818) USER MOD Single : A 36 TYR OH : rot 30:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -3.33! C(o=-3.3!,f=-3.2!) USER MOD Single : A 48 HIS : no HD1:sc= -0.161 X(o=-0.16,f=-0.5) USER MOD Single : A 50 GLN : amide:sc= -0.151 K(o=-0.15,f=-1.8!) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N THR A 12 28.710 41.898 36.571 1.00 0.00 N ATOM 185 CA THR A 12 27.291 42.267 36.745 1.00 0.00 C ATOM 186 C THR A 12 26.420 41.301 35.940 1.00 0.00 C ATOM 187 O THR A 12 26.948 40.538 35.125 1.00 0.00 O ATOM 188 CB THR A 12 27.018 43.739 36.353 1.00 0.00 C ATOM 189 OG1 THR A 12 26.746 43.863 34.977 1.00 0.00 O ATOM 190 CG2 THR A 12 28.190 44.677 36.652 1.00 0.00 C ATOM 0 HA THR A 12 27.037 42.185 37.802 1.00 0.00 H new ATOM 0 HB THR A 12 26.159 44.026 36.959 1.00 0.00 H new ATOM 0 HG1 THR A 12 26.576 44.804 34.761 1.00 0.00 H new ATOM 0 HG21 THR A 12 27.929 45.692 36.352 1.00 0.00 H new ATOM 0 HG22 THR A 12 28.407 44.659 37.720 1.00 0.00 H new ATOM 0 HG23 THR A 12 29.069 44.349 36.097 1.00 0.00 H new ATOM 198 N ASP A 13 25.104 41.275 36.150 1.00 0.00 N ATOM 199 CA ASP A 13 24.189 40.398 35.395 1.00 0.00 C ATOM 200 C ASP A 13 24.028 40.813 33.926 1.00 0.00 C ATOM 201 O ASP A 13 23.823 39.957 33.063 1.00 0.00 O ATOM 202 CB ASP A 13 22.828 40.326 36.103 1.00 0.00 C ATOM 203 CG ASP A 13 22.947 39.823 37.541 1.00 0.00 C ATOM 204 OD1 ASP A 13 23.555 38.738 37.736 1.00 0.00 O ATOM 205 OD2 ASP A 13 22.476 40.516 38.471 1.00 0.00 O1- ATOM 0 H ASP A 13 24.636 41.857 36.845 1.00 0.00 H new ATOM 0 HA ASP A 13 24.639 39.405 35.376 1.00 0.00 H new ATOM 0 HB2 ASP A 13 22.369 41.314 36.103 1.00 0.00 H new ATOM 0 HB3 ASP A 13 22.165 39.666 35.544 1.00 0.00 H new ATOM 210 N ALA A 14 24.183 42.107 33.636 1.00 0.00 N ATOM 211 CA ALA A 14 24.192 42.643 32.277 1.00 0.00 C ATOM 212 C ALA A 14 25.527 42.404 31.541 1.00 0.00 C ATOM 213 O ALA A 14 25.552 42.380 30.308 1.00 0.00 O ATOM 214 CB ALA A 14 23.865 44.137 32.359 1.00 0.00 C ATOM 0 H ALA A 14 24.308 42.822 34.353 1.00 0.00 H new ATOM 0 HA ALA A 14 23.442 42.116 31.688 1.00 0.00 H new ATOM 0 HB1 ALA A 14 23.865 44.565 31.357 1.00 0.00 H new ATOM 0 HB2 ALA A 14 22.882 44.270 32.811 1.00 0.00 H new ATOM 0 HB3 ALA A 14 24.615 44.641 32.968 1.00 0.00 H new ATOM 220 N GLU A 15 26.633 42.221 32.271 1.00 0.00 N ATOM 221 CA GLU A 15 27.957 41.935 31.707 1.00 0.00 C ATOM 222 C GLU A 15 28.135 40.420 31.507 1.00 0.00 C ATOM 223 O GLU A 15 28.635 39.980 30.469 1.00 0.00 O ATOM 224 CB GLU A 15 29.035 42.541 32.625 1.00 0.00 C ATOM 225 CG GLU A 15 30.466 42.490 32.061 1.00 0.00 C ATOM 226 CD GLU A 15 30.869 43.750 31.286 1.00 0.00 C ATOM 227 OE1 GLU A 15 31.924 44.341 31.622 1.00 0.00 O ATOM 228 OE2 GLU A 15 30.146 44.165 30.350 1.00 0.00 O1- ATOM 0 H GLU A 15 26.633 42.268 33.290 1.00 0.00 H new ATOM 0 HA GLU A 15 28.057 42.393 30.723 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.777 43.580 32.829 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.017 42.015 33.580 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.166 42.341 32.883 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.557 41.625 31.404 1.00 0.00 H new ATOM 235 N HIS A 16 27.678 39.596 32.466 1.00 0.00 N ATOM 236 CA HIS A 16 27.783 38.131 32.374 1.00 0.00 C ATOM 237 C HIS A 16 27.078 37.583 31.132 1.00 0.00 C ATOM 238 O HIS A 16 27.621 36.706 30.458 1.00 0.00 O ATOM 239 CB HIS A 16 27.313 37.439 33.673 1.00 0.00 C ATOM 240 CG HIS A 16 26.220 36.404 33.511 1.00 0.00 C ATOM 241 ND1 HIS A 16 24.859 36.698 33.576 1.00 0.00 N ATOM 242 CD2 HIS A 16 26.371 35.099 33.136 1.00 0.00 C ATOM 243 CE1 HIS A 16 24.223 35.575 33.200 1.00 0.00 C ATOM 244 NE2 HIS A 16 25.104 34.595 32.945 1.00 0.00 N ATOM 0 H HIS A 16 27.229 39.925 33.321 1.00 0.00 H new ATOM 0 HA HIS A 16 28.840 37.892 32.259 1.00 0.00 H new ATOM 0 HB2 HIS A 16 28.174 36.960 34.139 1.00 0.00 H new ATOM 0 HB3 HIS A 16 26.962 38.205 34.364 1.00 0.00 H new ATOM 0 HD2 HIS A 16 27.303 34.567 33.013 1.00 0.00 H new ATOM 0 HE1 HIS A 16 23.151 35.475 33.115 1.00 0.00 H new ATOM 0 HE2 HIS A 16 24.875 33.643 32.660 1.00 0.00 H new ATOM 252 N ALA A 17 25.946 38.192 30.772 1.00 0.00 N ATOM 253 CA ALA A 17 25.190 37.914 29.560 1.00 0.00 C ATOM 254 C ALA A 17 26.009 38.042 28.255 1.00 0.00 C ATOM 255 O ALA A 17 25.564 37.529 27.229 1.00 0.00 O ATOM 256 CB ALA A 17 23.973 38.843 29.555 1.00 0.00 C ATOM 0 H ALA A 17 25.518 38.921 31.343 1.00 0.00 H new ATOM 0 HA ALA A 17 24.888 36.867 29.577 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.381 38.662 28.658 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.363 38.649 30.437 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.307 39.880 29.566 1.00 0.00 H new ATOM 262 N LYS A 18 27.201 38.664 28.264 1.00 0.00 N ATOM 263 CA LYS A 18 28.128 38.703 27.119 1.00 0.00 C ATOM 264 C LYS A 18 29.239 37.645 27.207 1.00 0.00 C ATOM 265 O LYS A 18 29.576 37.029 26.201 1.00 0.00 O ATOM 266 CB LYS A 18 28.686 40.131 26.970 1.00 0.00 C ATOM 267 CG LYS A 18 27.620 41.223 26.745 1.00 0.00 C ATOM 268 CD LYS A 18 26.689 40.948 25.553 1.00 0.00 C ATOM 269 CE LYS A 18 25.724 42.121 25.324 1.00 0.00 C ATOM 270 NZ LYS A 18 24.800 41.844 24.199 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.553 39.162 29.081 1.00 0.00 H new ATOM 0 HA LYS A 18 27.571 38.444 26.219 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.256 40.378 27.866 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.385 40.147 26.133 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.018 41.321 27.648 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.120 42.179 26.590 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.283 40.781 24.654 1.00 0.00 H new ATOM 0 HD3 LYS A 18 26.121 40.036 25.734 1.00 0.00 H new ATOM 0 HE2 LYS A 18 25.150 42.306 26.232 1.00 0.00 H new ATOM 0 HE3 LYS A 18 26.292 43.028 25.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 24.160 42.653 24.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 25.349 41.692 23.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 24.242 40.992 24.410 1.00 0.00 H new ATOM 284 N PHE A 19 29.769 37.346 28.395 1.00 0.00 N ATOM 285 CA PHE A 19 30.754 36.250 28.579 1.00 0.00 C ATOM 286 C PHE A 19 30.213 34.903 28.103 1.00 0.00 C ATOM 287 O PHE A 19 30.924 34.156 27.428 1.00 0.00 O ATOM 288 CB PHE A 19 31.286 36.207 30.031 1.00 0.00 C ATOM 289 CG PHE A 19 30.950 35.001 30.913 1.00 0.00 C ATOM 290 CD1 PHE A 19 31.375 33.692 30.594 1.00 0.00 C ATOM 291 CD2 PHE A 19 30.236 35.193 32.111 1.00 0.00 C ATOM 292 CE1 PHE A 19 30.954 32.597 31.363 1.00 0.00 C ATOM 293 CE2 PHE A 19 29.870 34.105 32.917 1.00 0.00 C ATOM 294 CZ PHE A 19 30.191 32.803 32.517 1.00 0.00 C ATOM 0 H PHE A 19 29.538 37.844 29.255 1.00 0.00 H new ATOM 0 HA PHE A 19 31.610 36.468 27.940 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.372 36.288 29.985 1.00 0.00 H new ATOM 0 HB3 PHE A 19 30.921 37.099 30.541 1.00 0.00 H new ATOM 0 HD1 PHE A 19 32.030 33.533 29.750 1.00 0.00 H new ATOM 0 HD2 PHE A 19 29.966 36.194 32.414 1.00 0.00 H new ATOM 0 HE1 PHE A 19 31.219 31.594 31.064 1.00 0.00 H new ATOM 0 HE2 PHE A 19 29.342 34.272 33.844 1.00 0.00 H new ATOM 0 HZ PHE A 19 29.850 31.959 33.098 1.00 0.00 H new ATOM 304 N VAL A 20 28.930 34.650 28.364 1.00 0.00 N ATOM 305 CA VAL A 20 28.241 33.409 27.953 1.00 0.00 C ATOM 306 C VAL A 20 28.062 33.256 26.434 1.00 0.00 C ATOM 307 O VAL A 20 27.646 32.202 25.954 1.00 0.00 O ATOM 308 CB VAL A 20 26.894 33.228 28.667 1.00 0.00 C ATOM 309 CG1 VAL A 20 27.098 33.082 30.177 1.00 0.00 C ATOM 310 CG2 VAL A 20 25.897 34.351 28.375 1.00 0.00 C ATOM 0 H VAL A 20 28.328 35.300 28.870 1.00 0.00 H new ATOM 0 HA VAL A 20 28.916 32.613 28.266 1.00 0.00 H new ATOM 0 HB VAL A 20 26.459 32.312 28.267 1.00 0.00 H new ATOM 0 HG11 VAL A 20 26.131 32.955 30.664 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.723 32.211 30.377 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.586 33.976 30.566 1.00 0.00 H new ATOM 0 HG21 VAL A 20 24.967 34.160 28.911 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.315 35.303 28.702 1.00 0.00 H new ATOM 0 HG23 VAL A 20 25.697 34.391 27.304 1.00 0.00 H new ATOM 320 N GLU A 21 28.379 34.288 25.658 1.00 0.00 N ATOM 321 CA GLU A 21 28.319 34.285 24.195 1.00 0.00 C ATOM 322 C GLU A 21 29.606 33.793 23.566 1.00 0.00 C ATOM 323 O GLU A 21 29.562 32.880 22.745 1.00 0.00 O ATOM 324 CB GLU A 21 27.999 35.680 23.635 1.00 0.00 C ATOM 325 CG GLU A 21 26.828 36.386 24.327 1.00 0.00 C ATOM 326 CD GLU A 21 25.453 35.809 23.951 1.00 0.00 C ATOM 327 OE1 GLU A 21 25.376 34.622 23.553 1.00 0.00 O ATOM 328 OE2 GLU A 21 24.436 36.552 23.976 1.00 0.00 O1- ATOM 0 H GLU A 21 28.695 35.179 26.040 1.00 0.00 H new ATOM 0 HA GLU A 21 27.515 33.596 23.936 1.00 0.00 H new ATOM 0 HB2 GLU A 21 28.887 36.306 23.722 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.776 35.589 22.572 1.00 0.00 H new ATOM 0 HG2 GLU A 21 26.959 36.316 25.407 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.851 37.445 24.071 1.00 0.00 H new ATOM 335 N GLY A 22 30.757 34.324 23.990 1.00 0.00 N ATOM 336 CA GLY A 22 32.062 33.888 23.483 1.00 0.00 C ATOM 337 C GLY A 22 32.309 32.380 23.655 1.00 0.00 C ATOM 338 O GLY A 22 33.060 31.788 22.882 1.00 0.00 O ATOM 0 H GLY A 22 30.811 35.064 24.690 1.00 0.00 H new ATOM 0 HA2 GLY A 22 32.137 34.143 22.426 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.847 34.439 24.000 1.00 0.00 H new ATOM 342 N LEU A 23 31.587 31.726 24.575 1.00 0.00 N ATOM 343 CA LEU A 23 31.606 30.259 24.749 1.00 0.00 C ATOM 344 C LEU A 23 31.105 29.504 23.501 1.00 0.00 C ATOM 345 O LEU A 23 31.530 28.380 23.236 1.00 0.00 O ATOM 346 CB LEU A 23 30.762 29.829 25.974 1.00 0.00 C ATOM 347 CG LEU A 23 30.793 30.741 27.210 1.00 0.00 C ATOM 348 CD1 LEU A 23 30.011 30.127 28.371 1.00 0.00 C ATOM 349 CD2 LEU A 23 32.208 30.978 27.699 1.00 0.00 C ATOM 0 H LEU A 23 30.965 32.202 25.229 1.00 0.00 H new ATOM 0 HA LEU A 23 32.650 29.992 24.910 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.725 29.734 25.652 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.093 28.837 26.279 1.00 0.00 H new ATOM 0 HG LEU A 23 30.342 31.683 26.898 1.00 0.00 H new ATOM 0 HD11 LEU A 23 30.051 30.796 29.231 1.00 0.00 H new ATOM 0 HD12 LEU A 23 28.973 29.981 28.073 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.451 29.166 28.638 1.00 0.00 H new ATOM 0 HD21 LEU A 23 32.187 31.628 28.574 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.665 30.025 27.966 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.791 31.452 26.910 1.00 0.00 H new ATOM 361 N ALA A 24 30.210 30.133 22.735 1.00 0.00 N ATOM 362 CA ALA A 24 29.646 29.651 21.475 1.00 0.00 C ATOM 363 C ALA A 24 30.353 30.208 20.217 1.00 0.00 C ATOM 364 O ALA A 24 30.067 29.744 19.111 1.00 0.00 O ATOM 365 CB ALA A 24 28.154 30.020 21.494 1.00 0.00 C ATOM 0 H ALA A 24 29.839 31.047 22.995 1.00 0.00 H new ATOM 0 HA ALA A 24 29.794 28.573 21.405 1.00 0.00 H new ATOM 0 HB1 ALA A 24 27.684 29.681 20.571 1.00 0.00 H new ATOM 0 HB2 ALA A 24 27.671 29.540 22.345 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.048 31.101 21.579 1.00 0.00 H new ATOM 371 N LEU A 25 31.247 31.199 20.367 1.00 0.00 N ATOM 372 CA LEU A 25 32.029 31.795 19.271 1.00 0.00 C ATOM 373 C LEU A 25 33.416 31.163 19.194 1.00 0.00 C ATOM 374 O LEU A 25 33.734 30.478 18.223 1.00 0.00 O ATOM 375 CB LEU A 25 32.142 33.334 19.411 1.00 0.00 C ATOM 376 CG LEU A 25 30.824 34.054 19.711 1.00 0.00 C ATOM 377 CD1 LEU A 25 31.035 35.558 19.874 1.00 0.00 C ATOM 378 CD2 LEU A 25 29.773 33.814 18.630 1.00 0.00 C ATOM 0 H LEU A 25 31.451 31.618 21.274 1.00 0.00 H new ATOM 0 HA LEU A 25 31.496 31.589 18.343 1.00 0.00 H new ATOM 0 HB2 LEU A 25 32.852 33.560 20.207 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.558 33.738 18.488 1.00 0.00 H new ATOM 0 HG LEU A 25 30.459 33.634 20.648 1.00 0.00 H new ATOM 0 HD11 LEU A 25 30.080 36.039 20.086 1.00 0.00 H new ATOM 0 HD12 LEU A 25 31.724 35.741 20.698 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.452 35.969 18.954 1.00 0.00 H new ATOM 0 HD21 LEU A 25 28.857 34.345 18.889 1.00 0.00 H new ATOM 0 HD22 LEU A 25 30.146 34.178 17.673 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.565 32.747 18.556 1.00 0.00 H new ATOM 390 N PHE A 26 34.212 31.394 20.244 1.00 0.00 N ATOM 391 CA PHE A 26 35.615 30.975 20.335 1.00 0.00 C ATOM 392 C PHE A 26 35.788 29.518 20.779 1.00 0.00 C ATOM 393 O PHE A 26 36.817 28.920 20.474 1.00 0.00 O ATOM 394 CB PHE A 26 36.362 31.855 21.349 1.00 0.00 C ATOM 395 CG PHE A 26 36.064 33.339 21.304 1.00 0.00 C ATOM 396 CD1 PHE A 26 35.353 33.922 22.365 1.00 0.00 C ATOM 397 CD2 PHE A 26 36.516 34.147 20.243 1.00 0.00 C ATOM 398 CE1 PHE A 26 35.065 35.295 22.364 1.00 0.00 C ATOM 399 CE2 PHE A 26 36.273 35.534 20.269 1.00 0.00 C ATOM 400 CZ PHE A 26 35.537 36.101 21.323 1.00 0.00 C ATOM 0 H PHE A 26 33.890 31.890 21.075 1.00 0.00 H new ATOM 0 HA PHE A 26 36.020 31.079 19.329 1.00 0.00 H new ATOM 0 HB2 PHE A 26 36.133 31.491 22.351 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.433 31.717 21.197 1.00 0.00 H new ATOM 0 HD1 PHE A 26 35.025 33.307 23.190 1.00 0.00 H new ATOM 0 HD2 PHE A 26 37.047 33.705 19.413 1.00 0.00 H new ATOM 0 HE1 PHE A 26 34.482 35.728 23.163 1.00 0.00 H new ATOM 0 HE2 PHE A 26 36.653 36.163 19.477 1.00 0.00 H new ATOM 0 HZ PHE A 26 35.335 37.162 21.329 1.00 0.00 H new ATOM 410 N HIS A 27 34.812 28.979 21.525 1.00 0.00 N ATOM 411 CA HIS A 27 34.842 27.652 22.172 1.00 0.00 C ATOM 412 C HIS A 27 36.047 27.447 23.120 1.00 0.00 C ATOM 413 O HIS A 27 37.112 26.988 22.705 1.00 0.00 O ATOM 414 CB HIS A 27 34.733 26.543 21.103 1.00 0.00 C ATOM 415 CG HIS A 27 33.528 26.683 20.202 1.00 0.00 C ATOM 416 ND1 HIS A 27 32.230 26.265 20.513 1.00 0.00 N ATOM 417 CD2 HIS A 27 33.508 27.309 18.992 1.00 0.00 C ATOM 418 CE1 HIS A 27 31.452 26.692 19.504 1.00 0.00 C ATOM 419 NE2 HIS A 27 32.199 27.295 18.566 1.00 0.00 N ATOM 0 H HIS A 27 33.939 29.476 21.704 1.00 0.00 H new ATOM 0 HA HIS A 27 33.972 27.591 22.826 1.00 0.00 H new ATOM 0 HB2 HIS A 27 35.635 26.550 20.492 1.00 0.00 H new ATOM 0 HB3 HIS A 27 34.693 25.574 21.600 1.00 0.00 H new ATOM 0 HD2 HIS A 27 34.353 27.733 18.470 1.00 0.00 H new ATOM 0 HE1 HIS A 27 30.380 26.568 19.455 1.00 0.00 H new ATOM 0 HE2 HIS A 27 31.855 27.678 17.686 1.00 0.00 H new ATOM 427 N LYS A 28 35.868 27.752 24.415 1.00 0.00 N ATOM 428 CA LYS A 28 36.793 27.451 25.531 1.00 0.00 C ATOM 429 C LYS A 28 38.192 28.055 25.322 1.00 0.00 C ATOM 430 O LYS A 28 39.198 27.354 25.181 1.00 0.00 O ATOM 431 CB LYS A 28 36.748 25.936 25.837 1.00 0.00 C ATOM 432 CG LYS A 28 36.891 25.572 27.327 1.00 0.00 C ATOM 433 CD LYS A 28 38.283 25.835 27.915 1.00 0.00 C ATOM 434 CE LYS A 28 38.375 25.273 29.342 1.00 0.00 C ATOM 435 NZ LYS A 28 39.777 25.211 29.816 1.00 0.00 N1+ ATOM 0 H LYS A 28 35.032 28.241 24.734 1.00 0.00 H new ATOM 0 HA LYS A 28 36.458 27.954 26.438 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.805 25.533 25.468 1.00 0.00 H new ATOM 0 HB3 LYS A 28 37.545 25.443 25.279 1.00 0.00 H new ATOM 0 HG2 LYS A 28 36.156 26.139 27.899 1.00 0.00 H new ATOM 0 HG3 LYS A 28 36.650 24.517 27.455 1.00 0.00 H new ATOM 0 HD2 LYS A 28 39.044 25.374 27.286 1.00 0.00 H new ATOM 0 HD3 LYS A 28 38.484 26.906 27.925 1.00 0.00 H new ATOM 0 HE2 LYS A 28 37.790 25.897 30.017 1.00 0.00 H new ATOM 0 HE3 LYS A 28 37.937 24.275 29.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 39.800 24.827 30.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 40.330 24.596 29.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 40.187 26.167 29.814 1.00 0.00 H new ATOM 449 N ASP A 29 38.228 29.385 25.262 1.00 0.00 N ATOM 450 CA ASP A 29 39.426 30.181 24.973 1.00 0.00 C ATOM 451 C ASP A 29 39.261 31.600 25.556 1.00 0.00 C ATOM 452 O ASP A 29 38.869 32.557 24.878 1.00 0.00 O ATOM 453 CB ASP A 29 39.680 30.186 23.452 1.00 0.00 C ATOM 454 CG ASP A 29 41.104 30.597 23.052 1.00 0.00 C ATOM 455 OD1 ASP A 29 41.384 30.686 21.828 1.00 0.00 O ATOM 456 OD2 ASP A 29 41.970 30.795 23.938 1.00 0.00 O1- ATOM 0 H ASP A 29 37.399 29.959 25.418 1.00 0.00 H new ATOM 0 HA ASP A 29 40.303 29.742 25.449 1.00 0.00 H new ATOM 0 HB2 ASP A 29 39.477 29.190 23.058 1.00 0.00 H new ATOM 0 HB3 ASP A 29 38.971 30.866 22.979 1.00 0.00 H new ATOM 461 N TRP A 30 39.500 31.753 26.860 1.00 0.00 N ATOM 462 CA TRP A 30 39.214 32.984 27.602 1.00 0.00 C ATOM 463 C TRP A 30 40.070 34.156 27.102 1.00 0.00 C ATOM 464 O TRP A 30 39.609 35.299 27.068 1.00 0.00 O ATOM 465 CB TRP A 30 39.446 32.763 29.105 1.00 0.00 C ATOM 466 CG TRP A 30 39.090 31.429 29.684 1.00 0.00 C ATOM 467 CD1 TRP A 30 39.840 30.731 30.566 1.00 0.00 C ATOM 468 CD2 TRP A 30 37.903 30.622 29.452 1.00 0.00 C ATOM 469 NE1 TRP A 30 39.200 29.544 30.883 1.00 0.00 N ATOM 470 CE2 TRP A 30 37.987 29.443 30.243 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.775 30.767 28.625 1.00 0.00 C ATOM 472 CZ2 TRP A 30 36.970 28.479 30.249 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.740 29.822 28.631 1.00 0.00 C ATOM 474 CH2 TRP A 30 35.833 28.677 29.447 1.00 0.00 C ATOM 0 H TRP A 30 39.903 31.016 27.439 1.00 0.00 H new ATOM 0 HA TRP A 30 38.168 33.239 27.433 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.501 32.945 29.310 1.00 0.00 H new ATOM 0 HB3 TRP A 30 38.881 33.523 29.645 1.00 0.00 H new ATOM 0 HD1 TRP A 30 40.792 31.050 30.963 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.580 28.836 31.511 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.705 31.624 27.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 37.059 27.595 30.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.870 29.972 28.009 1.00 0.00 H new ATOM 0 HH2 TRP A 30 35.032 27.953 29.456 1.00 0.00 H new ATOM 485 N LYS A 31 41.262 33.828 26.577 1.00 0.00 N ATOM 486 CA LYS A 31 42.205 34.689 25.845 1.00 0.00 C ATOM 487 C LYS A 31 41.615 35.372 24.603 1.00 0.00 C ATOM 488 O LYS A 31 42.296 36.214 24.020 1.00 0.00 O ATOM 489 CB LYS A 31 43.423 33.839 25.415 1.00 0.00 C ATOM 490 CG LYS A 31 44.214 33.185 26.561 1.00 0.00 C ATOM 491 CD LYS A 31 44.822 34.177 27.562 1.00 0.00 C ATOM 492 CE LYS A 31 45.879 35.091 26.927 1.00 0.00 C ATOM 493 NZ LYS A 31 46.267 36.176 27.854 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.620 32.876 26.660 1.00 0.00 H new ATOM 0 HA LYS A 31 42.481 35.491 26.530 1.00 0.00 H new ATOM 0 HB2 LYS A 31 43.077 33.054 24.742 1.00 0.00 H new ATOM 0 HB3 LYS A 31 44.102 34.472 24.844 1.00 0.00 H new ATOM 0 HG2 LYS A 31 43.554 32.504 27.099 1.00 0.00 H new ATOM 0 HG3 LYS A 31 45.015 32.582 26.134 1.00 0.00 H new ATOM 0 HD2 LYS A 31 44.027 34.790 27.988 1.00 0.00 H new ATOM 0 HD3 LYS A 31 45.274 33.624 28.385 1.00 0.00 H new ATOM 0 HE2 LYS A 31 46.758 34.505 26.659 1.00 0.00 H new ATOM 0 HE3 LYS A 31 45.488 35.519 26.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 46.983 36.780 27.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 45.430 36.747 28.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 46.661 35.765 28.724 1.00 0.00 H new ATOM 507 N LYS A 32 40.368 35.070 24.214 1.00 0.00 N ATOM 508 CA LYS A 32 39.610 35.799 23.179 1.00 0.00 C ATOM 509 C LYS A 32 38.344 36.461 23.731 1.00 0.00 C ATOM 510 O LYS A 32 37.979 37.534 23.273 1.00 0.00 O ATOM 511 CB LYS A 32 39.278 34.852 22.017 1.00 0.00 C ATOM 512 CG LYS A 32 40.492 34.161 21.370 1.00 0.00 C ATOM 513 CD LYS A 32 41.540 35.109 20.757 1.00 0.00 C ATOM 514 CE LYS A 32 40.986 35.955 19.609 1.00 0.00 C ATOM 515 NZ LYS A 32 42.001 36.914 19.114 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.843 34.294 24.618 1.00 0.00 H new ATOM 0 HA LYS A 32 40.242 36.609 22.815 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.593 34.085 22.378 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.749 35.416 21.249 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.981 33.543 22.123 1.00 0.00 H new ATOM 0 HG3 LYS A 32 40.134 33.489 20.590 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.923 35.769 21.535 1.00 0.00 H new ATOM 0 HD3 LYS A 32 42.384 34.522 20.394 1.00 0.00 H new ATOM 0 HE2 LYS A 32 40.668 35.304 18.794 1.00 0.00 H new ATOM 0 HE3 LYS A 32 40.103 36.498 19.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 41.792 37.161 18.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 41.980 37.774 19.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 42.945 36.481 19.171 1.00 0.00 H new ATOM 529 N ILE A 33 37.738 35.917 24.790 1.00 0.00 N ATOM 530 CA ILE A 33 36.516 36.465 25.421 1.00 0.00 C ATOM 531 C ILE A 33 36.715 37.897 25.927 1.00 0.00 C ATOM 532 O ILE A 33 35.793 38.708 25.851 1.00 0.00 O ATOM 533 CB ILE A 33 36.004 35.529 26.541 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.579 34.192 25.910 1.00 0.00 C ATOM 535 CG2 ILE A 33 34.834 36.155 27.326 1.00 0.00 C ATOM 536 CD1 ILE A 33 34.875 33.230 26.863 1.00 0.00 C ATOM 0 H ILE A 33 38.081 35.071 25.246 1.00 0.00 H new ATOM 0 HA ILE A 33 35.748 36.515 24.649 1.00 0.00 H new ATOM 0 HB ILE A 33 36.810 35.366 27.257 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.917 34.397 25.069 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.464 33.699 25.506 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.506 35.464 28.102 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.162 37.088 27.785 1.00 0.00 H new ATOM 0 HG23 ILE A 33 34.006 36.357 26.646 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.613 32.316 26.330 1.00 0.00 H new ATOM 0 HD12 ILE A 33 35.539 32.988 27.693 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.969 33.697 27.248 1.00 0.00 H new ATOM 548 N LYS A 34 37.932 38.240 26.361 1.00 0.00 N ATOM 549 CA LYS A 34 38.299 39.621 26.716 1.00 0.00 C ATOM 550 C LYS A 34 38.028 40.651 25.608 1.00 0.00 C ATOM 551 O LYS A 34 37.699 41.793 25.916 1.00 0.00 O ATOM 552 CB LYS A 34 39.750 39.680 27.224 1.00 0.00 C ATOM 553 CG LYS A 34 40.838 38.823 26.548 1.00 0.00 C ATOM 554 CD LYS A 34 41.070 39.132 25.069 1.00 0.00 C ATOM 555 CE LYS A 34 42.574 39.128 24.732 1.00 0.00 C ATOM 556 NZ LYS A 34 42.865 39.683 23.387 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.693 37.571 26.477 1.00 0.00 H new ATOM 0 HA LYS A 34 37.634 39.916 27.528 1.00 0.00 H new ATOM 0 HB2 LYS A 34 40.072 40.720 27.164 1.00 0.00 H new ATOM 0 HB3 LYS A 34 39.735 39.411 28.280 1.00 0.00 H new ATOM 0 HG2 LYS A 34 41.776 38.962 27.085 1.00 0.00 H new ATOM 0 HG3 LYS A 34 40.567 37.772 26.647 1.00 0.00 H new ATOM 0 HD2 LYS A 34 40.554 38.394 24.455 1.00 0.00 H new ATOM 0 HD3 LYS A 34 40.642 40.104 24.826 1.00 0.00 H new ATOM 0 HE2 LYS A 34 43.111 39.708 25.483 1.00 0.00 H new ATOM 0 HE3 LYS A 34 42.951 38.107 24.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 43.851 39.473 23.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 42.226 39.253 22.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 42.723 40.713 23.398 1.00 0.00 H new ATOM 570 N GLU A 35 38.097 40.229 24.345 1.00 0.00 N ATOM 571 CA GLU A 35 37.746 41.059 23.173 1.00 0.00 C ATOM 572 C GLU A 35 36.231 41.213 22.953 1.00 0.00 C ATOM 573 O GLU A 35 35.797 42.187 22.335 1.00 0.00 O ATOM 574 CB GLU A 35 38.359 40.502 21.871 1.00 0.00 C ATOM 575 CG GLU A 35 39.891 40.525 21.845 1.00 0.00 C ATOM 576 CD GLU A 35 40.491 39.669 20.723 1.00 0.00 C ATOM 577 OE1 GLU A 35 39.925 39.627 19.603 1.00 0.00 O ATOM 578 OE2 GLU A 35 41.562 39.052 20.950 1.00 0.00 O1- ATOM 0 H GLU A 35 38.402 39.288 24.095 1.00 0.00 H new ATOM 0 HA GLU A 35 38.163 42.039 23.404 1.00 0.00 H new ATOM 0 HB2 GLU A 35 38.019 39.476 21.731 1.00 0.00 H new ATOM 0 HB3 GLU A 35 37.983 41.081 21.027 1.00 0.00 H new ATOM 0 HG2 GLU A 35 40.230 41.554 21.728 1.00 0.00 H new ATOM 0 HG3 GLU A 35 40.269 40.172 22.804 1.00 0.00 H new ATOM 585 N TYR A 36 35.406 40.279 23.437 1.00 0.00 N ATOM 586 CA TYR A 36 33.966 40.285 23.156 1.00 0.00 C ATOM 587 C TYR A 36 33.248 41.300 24.036 1.00 0.00 C ATOM 588 O TYR A 36 32.486 42.134 23.550 1.00 0.00 O ATOM 589 CB TYR A 36 33.387 38.874 23.310 1.00 0.00 C ATOM 590 CG TYR A 36 31.916 38.805 22.955 1.00 0.00 C ATOM 591 CD1 TYR A 36 31.523 38.802 21.604 1.00 0.00 C ATOM 592 CD2 TYR A 36 30.943 38.775 23.970 1.00 0.00 C ATOM 593 CE1 TYR A 36 30.155 38.777 21.261 1.00 0.00 C ATOM 594 CE2 TYR A 36 29.577 38.756 23.630 1.00 0.00 C ATOM 595 CZ TYR A 36 29.175 38.759 22.276 1.00 0.00 C ATOM 596 OH TYR A 36 27.849 38.696 21.962 1.00 0.00 O ATOM 0 H TYR A 36 35.712 39.506 24.028 1.00 0.00 H new ATOM 0 HA TYR A 36 33.809 40.592 22.122 1.00 0.00 H new ATOM 0 HB2 TYR A 36 33.943 38.186 22.673 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.525 38.539 24.338 1.00 0.00 H new ATOM 0 HD1 TYR A 36 32.272 38.819 20.826 1.00 0.00 H new ATOM 0 HD2 TYR A 36 31.243 38.767 25.007 1.00 0.00 H new ATOM 0 HE1 TYR A 36 29.858 38.772 20.223 1.00 0.00 H new ATOM 0 HE2 TYR A 36 28.831 38.739 24.410 1.00 0.00 H new ATOM 0 HH TYR A 36 27.735 38.210 21.118 1.00 0.00 H new ATOM 606 N ILE A 37 33.557 41.273 25.331 1.00 0.00 N ATOM 607 CA ILE A 37 33.088 42.256 26.315 1.00 0.00 C ATOM 608 C ILE A 37 33.707 43.650 26.072 1.00 0.00 C ATOM 609 O ILE A 37 33.007 44.659 26.182 1.00 0.00 O ATOM 610 CB ILE A 37 33.373 41.698 27.727 1.00 0.00 C ATOM 611 CG1 ILE A 37 32.483 40.461 28.029 1.00 0.00 C ATOM 612 CG2 ILE A 37 33.120 42.745 28.813 1.00 0.00 C ATOM 613 CD1 ILE A 37 33.171 39.131 27.736 1.00 0.00 C ATOM 0 H ILE A 37 34.153 40.552 25.738 1.00 0.00 H new ATOM 0 HA ILE A 37 32.014 42.408 26.212 1.00 0.00 H new ATOM 0 HB ILE A 37 34.425 41.414 27.738 1.00 0.00 H new ATOM 0 HG12 ILE A 37 32.186 40.484 29.077 1.00 0.00 H new ATOM 0 HG13 ILE A 37 31.570 40.527 27.437 1.00 0.00 H new ATOM 0 HG21 ILE A 37 33.332 42.313 29.791 1.00 0.00 H new ATOM 0 HG22 ILE A 37 33.769 43.605 28.648 1.00 0.00 H new ATOM 0 HG23 ILE A 37 32.078 43.064 28.775 1.00 0.00 H new ATOM 0 HD11 ILE A 37 32.492 38.311 27.970 1.00 0.00 H new ATOM 0 HD12 ILE A 37 33.444 39.087 26.682 1.00 0.00 H new ATOM 0 HD13 ILE A 37 34.069 39.044 28.347 1.00 0.00 H new ATOM 625 N GLY A 38 34.988 43.710 25.689 1.00 0.00 N ATOM 626 CA GLY A 38 35.692 44.942 25.317 1.00 0.00 C ATOM 627 C GLY A 38 36.820 45.313 26.282 1.00 0.00 C ATOM 628 O GLY A 38 36.581 45.877 27.352 1.00 0.00 O ATOM 0 H GLY A 38 35.579 42.881 25.628 1.00 0.00 H new ATOM 0 HA2 GLY A 38 36.105 44.827 24.315 1.00 0.00 H new ATOM 0 HA3 GLY A 38 34.976 45.762 25.275 1.00 0.00 H new ATOM 682 N VAL A 42 41.915 38.800 31.624 1.00 0.00 N ATOM 683 CA VAL A 42 41.282 37.456 31.576 1.00 0.00 C ATOM 684 C VAL A 42 41.027 36.851 32.966 1.00 0.00 C ATOM 685 O VAL A 42 40.117 36.043 33.093 1.00 0.00 O ATOM 686 CB VAL A 42 42.020 36.510 30.594 1.00 0.00 C ATOM 687 CG1 VAL A 42 41.628 35.036 30.692 1.00 0.00 C ATOM 688 CG2 VAL A 42 41.747 36.990 29.180 1.00 0.00 C ATOM 0 HA VAL A 42 40.282 37.591 31.164 1.00 0.00 H new ATOM 0 HB VAL A 42 43.075 36.554 30.865 1.00 0.00 H new ATOM 0 HG11 VAL A 42 42.199 34.459 29.965 1.00 0.00 H new ATOM 0 HG12 VAL A 42 41.842 34.669 31.696 1.00 0.00 H new ATOM 0 HG13 VAL A 42 40.563 34.928 30.485 1.00 0.00 H new ATOM 0 HG21 VAL A 42 42.257 36.339 28.470 1.00 0.00 H new ATOM 0 HG22 VAL A 42 40.674 36.966 28.988 1.00 0.00 H new ATOM 0 HG23 VAL A 42 42.114 38.010 29.065 1.00 0.00 H new ATOM 698 N VAL A 43 41.714 37.273 34.033 1.00 0.00 N ATOM 699 CA VAL A 43 41.590 36.686 35.401 1.00 0.00 C ATOM 700 C VAL A 43 40.140 36.524 35.915 1.00 0.00 C ATOM 701 O VAL A 43 39.733 35.420 36.283 1.00 0.00 O ATOM 702 CB VAL A 43 42.467 37.485 36.398 1.00 0.00 C ATOM 703 CG1 VAL A 43 42.057 37.373 37.873 1.00 0.00 C ATOM 704 CG2 VAL A 43 43.919 37.004 36.302 1.00 0.00 C ATOM 0 H VAL A 43 42.384 38.041 33.986 1.00 0.00 H new ATOM 0 HA VAL A 43 41.957 35.663 35.325 1.00 0.00 H new ATOM 0 HB VAL A 43 42.335 38.526 36.104 1.00 0.00 H new ATOM 0 HG11 VAL A 43 42.734 37.969 38.485 1.00 0.00 H new ATOM 0 HG12 VAL A 43 41.038 37.740 37.996 1.00 0.00 H new ATOM 0 HG13 VAL A 43 42.107 36.330 38.186 1.00 0.00 H new ATOM 0 HG21 VAL A 43 44.536 37.566 37.003 1.00 0.00 H new ATOM 0 HG22 VAL A 43 43.968 35.943 36.546 1.00 0.00 H new ATOM 0 HG23 VAL A 43 44.288 37.161 35.288 1.00 0.00 H new ATOM 714 N GLN A 44 39.334 37.592 35.895 1.00 0.00 N ATOM 715 CA GLN A 44 37.899 37.577 36.271 1.00 0.00 C ATOM 716 C GLN A 44 37.052 36.772 35.278 1.00 0.00 C ATOM 717 O GLN A 44 36.095 36.115 35.679 1.00 0.00 O ATOM 718 CB GLN A 44 37.279 38.987 36.443 1.00 0.00 C ATOM 719 CG GLN A 44 38.218 40.201 36.430 1.00 0.00 C ATOM 720 CD GLN A 44 38.980 40.340 35.120 1.00 0.00 C ATOM 721 OE1 GLN A 44 40.182 40.569 35.103 1.00 0.00 O ATOM 722 NE2 GLN A 44 38.382 40.014 34.000 1.00 0.00 N ATOM 0 H GLN A 44 39.660 38.516 35.612 1.00 0.00 H new ATOM 0 HA GLN A 44 37.881 37.090 37.246 1.00 0.00 H new ATOM 0 HB2 GLN A 44 36.544 39.126 35.650 1.00 0.00 H new ATOM 0 HB3 GLN A 44 36.734 38.998 37.387 1.00 0.00 H new ATOM 0 HG2 GLN A 44 37.637 41.106 36.605 1.00 0.00 H new ATOM 0 HG3 GLN A 44 38.929 40.114 37.252 1.00 0.00 H new ATOM 0 HE21 GLN A 44 37.381 39.819 33.994 1.00 0.00 H new ATOM 0 HE22 GLN A 44 38.918 39.955 33.134 1.00 0.00 H new ATOM 731 N ILE A 45 37.391 36.789 33.985 1.00 0.00 N ATOM 732 CA ILE A 45 36.740 35.933 32.976 1.00 0.00 C ATOM 733 C ILE A 45 37.013 34.455 33.274 1.00 0.00 C ATOM 734 O ILE A 45 36.102 33.639 33.203 1.00 0.00 O ATOM 735 CB ILE A 45 37.158 36.324 31.535 1.00 0.00 C ATOM 736 CG1 ILE A 45 36.750 37.779 31.201 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.548 35.363 30.497 1.00 0.00 C ATOM 738 CD1 ILE A 45 37.409 38.341 29.938 1.00 0.00 C ATOM 0 H ILE A 45 38.121 37.392 33.605 1.00 0.00 H new ATOM 0 HA ILE A 45 35.664 36.093 33.037 1.00 0.00 H new ATOM 0 HB ILE A 45 38.244 36.249 31.489 1.00 0.00 H new ATOM 0 HG12 ILE A 45 35.667 37.823 31.083 1.00 0.00 H new ATOM 0 HG13 ILE A 45 37.005 38.419 32.046 1.00 0.00 H new ATOM 0 HG21 ILE A 45 36.859 35.663 29.496 1.00 0.00 H new ATOM 0 HG22 ILE A 45 36.892 34.348 30.695 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.461 35.397 30.564 1.00 0.00 H new ATOM 0 HD11 ILE A 45 37.070 39.364 29.775 1.00 0.00 H new ATOM 0 HD12 ILE A 45 38.492 38.332 30.058 1.00 0.00 H new ATOM 0 HD13 ILE A 45 37.134 37.727 29.080 1.00 0.00 H new ATOM 750 N ARG A 46 38.235 34.113 33.686 1.00 0.00 N ATOM 751 CA ARG A 46 38.658 32.733 34.015 1.00 0.00 C ATOM 752 C ARG A 46 37.950 32.191 35.258 1.00 0.00 C ATOM 753 O ARG A 46 37.591 31.013 35.323 1.00 0.00 O ATOM 754 CB ARG A 46 40.183 32.708 34.186 1.00 0.00 C ATOM 755 CG ARG A 46 40.737 31.276 34.101 1.00 0.00 C ATOM 756 CD ARG A 46 42.194 31.250 33.624 1.00 0.00 C ATOM 757 NE ARG A 46 43.142 31.771 34.627 1.00 0.00 N ATOM 758 CZ ARG A 46 43.627 31.119 35.668 1.00 0.00 C ATOM 759 NH1 ARG A 46 44.513 31.654 36.453 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 43.263 29.908 35.970 1.00 0.00 N ATOM 0 H ARG A 46 38.982 34.797 33.806 1.00 0.00 H new ATOM 0 HA ARG A 46 38.371 32.076 33.194 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.647 33.325 33.416 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.449 33.146 35.148 1.00 0.00 H new ATOM 0 HG2 ARG A 46 40.668 30.802 35.080 1.00 0.00 H new ATOM 0 HG3 ARG A 46 40.122 30.689 33.419 1.00 0.00 H new ATOM 0 HD2 ARG A 46 42.469 30.226 33.371 1.00 0.00 H new ATOM 0 HD3 ARG A 46 42.281 31.838 32.711 1.00 0.00 H new ATOM 0 HE ARG A 46 43.455 32.734 34.504 1.00 0.00 H new ATOM 0 HH11 ARG A 46 44.850 32.599 36.272 1.00 0.00 H new ATOM 0 HH12 ARG A 46 44.871 31.129 37.250 1.00 0.00 H new ATOM 0 HH21 ARG A 46 42.576 29.423 35.393 1.00 0.00 H new ATOM 0 HH22 ARG A 46 43.664 29.443 36.784 1.00 0.00 H new ATOM 774 N SER A 47 37.732 33.081 36.223 1.00 0.00 N ATOM 775 CA SER A 47 36.916 32.866 37.425 1.00 0.00 C ATOM 776 C SER A 47 35.431 32.687 37.117 1.00 0.00 C ATOM 777 O SER A 47 34.820 31.752 37.632 1.00 0.00 O ATOM 778 CB SER A 47 37.103 34.033 38.405 1.00 0.00 C ATOM 779 OG SER A 47 36.395 33.778 39.604 1.00 0.00 O ATOM 0 H SER A 47 38.136 34.017 36.191 1.00 0.00 H new ATOM 0 HA SER A 47 37.264 31.936 37.875 1.00 0.00 H new ATOM 0 HB2 SER A 47 38.162 34.171 38.621 1.00 0.00 H new ATOM 0 HB3 SER A 47 36.747 34.959 37.953 1.00 0.00 H new ATOM 0 HG SER A 47 36.521 34.527 40.224 1.00 0.00 H new ATOM 785 N HIS A 48 34.835 33.548 36.283 1.00 0.00 N ATOM 786 CA HIS A 48 33.396 33.492 35.980 1.00 0.00 C ATOM 787 C HIS A 48 33.023 32.443 34.943 1.00 0.00 C ATOM 788 O HIS A 48 31.907 31.941 34.967 1.00 0.00 O ATOM 789 CB HIS A 48 32.884 34.860 35.520 1.00 0.00 C ATOM 790 CG HIS A 48 31.531 35.219 36.087 1.00 0.00 C ATOM 791 ND1 HIS A 48 31.024 34.778 37.314 1.00 0.00 N ATOM 792 CD2 HIS A 48 30.690 36.172 35.592 1.00 0.00 C ATOM 793 CE1 HIS A 48 29.887 35.460 37.520 1.00 0.00 C ATOM 794 NE2 HIS A 48 29.667 36.309 36.505 1.00 0.00 N ATOM 0 H HIS A 48 35.330 34.298 35.801 1.00 0.00 H new ATOM 0 HA HIS A 48 32.916 33.201 36.914 1.00 0.00 H new ATOM 0 HB2 HIS A 48 33.605 35.625 35.809 1.00 0.00 H new ATOM 0 HB3 HIS A 48 32.827 34.871 34.432 1.00 0.00 H new ATOM 0 HD2 HIS A 48 30.804 36.714 34.665 1.00 0.00 H new ATOM 0 HE1 HIS A 48 29.242 35.342 38.379 1.00 0.00 H new ATOM 0 HE2 HIS A 48 28.876 36.948 36.423 1.00 0.00 H new ATOM 802 N ALA A 49 33.952 32.071 34.066 1.00 0.00 N ATOM 803 CA ALA A 49 33.729 31.009 33.093 1.00 0.00 C ATOM 804 C ALA A 49 33.297 29.725 33.821 1.00 0.00 C ATOM 805 O ALA A 49 32.179 29.262 33.653 1.00 0.00 O ATOM 806 CB ALA A 49 34.973 30.823 32.221 1.00 0.00 C ATOM 0 H ALA A 49 34.877 32.497 34.011 1.00 0.00 H new ATOM 0 HA ALA A 49 32.918 31.279 32.417 1.00 0.00 H new ATOM 0 HB1 ALA A 49 34.795 30.027 31.498 1.00 0.00 H new ATOM 0 HB2 ALA A 49 35.189 31.752 31.693 1.00 0.00 H new ATOM 0 HB3 ALA A 49 35.822 30.558 32.851 1.00 0.00 H new ATOM 812 N GLN A 50 34.075 29.239 34.782 1.00 0.00 N ATOM 813 CA GLN A 50 33.705 28.124 35.642 1.00 0.00 C ATOM 814 C GLN A 50 32.322 28.228 36.331 1.00 0.00 C ATOM 815 O GLN A 50 31.709 27.195 36.608 1.00 0.00 O ATOM 816 CB GLN A 50 34.855 28.022 36.637 1.00 0.00 C ATOM 817 CG GLN A 50 34.839 26.716 37.438 1.00 0.00 C ATOM 818 CD GLN A 50 34.388 26.849 38.894 1.00 0.00 C ATOM 819 OE1 GLN A 50 34.255 27.939 39.438 1.00 0.00 O ATOM 820 NE2 GLN A 50 34.209 25.769 39.616 1.00 0.00 N ATOM 0 H GLN A 50 34.999 29.618 34.988 1.00 0.00 H new ATOM 0 HA GLN A 50 33.569 27.222 35.045 1.00 0.00 H new ATOM 0 HB2 GLN A 50 35.801 28.101 36.101 1.00 0.00 H new ATOM 0 HB3 GLN A 50 34.808 28.865 37.326 1.00 0.00 H new ATOM 0 HG2 GLN A 50 34.181 26.008 36.934 1.00 0.00 H new ATOM 0 HG3 GLN A 50 35.841 26.287 37.423 1.00 0.00 H new ATOM 0 HE21 GLN A 50 34.313 24.848 39.190 1.00 0.00 H new ATOM 0 HE22 GLN A 50 33.966 25.850 40.603 1.00 0.00 H new ATOM 829 N LYS A 51 31.762 29.434 36.537 1.00 0.00 N ATOM 830 CA LYS A 51 30.358 29.581 36.980 1.00 0.00 C ATOM 831 C LYS A 51 29.353 29.103 35.921 1.00 0.00 C ATOM 832 O LYS A 51 28.366 28.480 36.311 1.00 0.00 O ATOM 833 CB LYS A 51 30.006 31.008 37.445 1.00 0.00 C ATOM 834 CG LYS A 51 30.466 31.363 38.867 1.00 0.00 C ATOM 835 CD LYS A 51 31.973 31.206 39.102 1.00 0.00 C ATOM 836 CE LYS A 51 32.484 32.238 40.113 1.00 0.00 C ATOM 837 NZ LYS A 51 33.922 32.048 40.434 1.00 0.00 N1+ ATOM 0 H LYS A 51 32.254 30.318 36.406 1.00 0.00 H new ATOM 0 HA LYS A 51 30.274 28.929 37.850 1.00 0.00 H new ATOM 0 HB2 LYS A 51 30.449 31.720 36.748 1.00 0.00 H new ATOM 0 HB3 LYS A 51 28.925 31.136 37.387 1.00 0.00 H new ATOM 0 HG2 LYS A 51 30.183 32.393 39.081 1.00 0.00 H new ATOM 0 HG3 LYS A 51 29.932 30.731 39.577 1.00 0.00 H new ATOM 0 HD2 LYS A 51 32.185 30.200 39.466 1.00 0.00 H new ATOM 0 HD3 LYS A 51 32.506 31.322 38.158 1.00 0.00 H new ATOM 0 HE2 LYS A 51 32.333 33.241 39.713 1.00 0.00 H new ATOM 0 HE3 LYS A 51 31.897 32.168 41.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 34.278 32.884 40.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 34.036 31.206 41.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 34.460 31.921 39.553 1.00 0.00 H new ATOM 851 N TYR A 52 29.585 29.301 34.609 1.00 0.00 N ATOM 852 CA TYR A 52 28.713 28.719 33.568 1.00 0.00 C ATOM 853 C TYR A 52 28.614 27.190 33.687 1.00 0.00 C ATOM 854 O TYR A 52 27.538 26.622 33.481 1.00 0.00 O ATOM 855 CB TYR A 52 29.127 29.147 32.134 1.00 0.00 C ATOM 856 CG TYR A 52 29.970 28.162 31.321 1.00 0.00 C ATOM 857 CD1 TYR A 52 31.339 28.411 31.121 1.00 0.00 C ATOM 858 CD2 TYR A 52 29.417 26.963 30.820 1.00 0.00 C ATOM 859 CE1 TYR A 52 32.181 27.419 30.601 1.00 0.00 C ATOM 860 CE2 TYR A 52 30.252 25.978 30.253 1.00 0.00 C ATOM 861 CZ TYR A 52 31.646 26.194 30.172 1.00 0.00 C ATOM 862 OH TYR A 52 32.480 25.247 29.672 1.00 0.00 O ATOM 0 H TYR A 52 30.361 29.854 34.246 1.00 0.00 H new ATOM 0 HA TYR A 52 27.718 29.127 33.746 1.00 0.00 H new ATOM 0 HB2 TYR A 52 28.218 29.358 31.570 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.681 30.083 32.208 1.00 0.00 H new ATOM 0 HD1 TYR A 52 31.747 29.379 31.371 1.00 0.00 H new ATOM 0 HD2 TYR A 52 28.351 26.800 30.871 1.00 0.00 H new ATOM 0 HE1 TYR A 52 33.244 27.597 30.530 1.00 0.00 H new ATOM 0 HE2 TYR A 52 29.826 25.058 29.881 1.00 0.00 H new ATOM 0 HH TYR A 52 31.961 24.455 29.419 1.00 0.00 H new ATOM 872 N PHE A 53 29.735 26.541 34.024 1.00 0.00 N ATOM 873 CA PHE A 53 29.879 25.089 34.128 1.00 0.00 C ATOM 874 C PHE A 53 29.097 24.535 35.331 1.00 0.00 C ATOM 875 O PHE A 53 28.301 23.606 35.182 1.00 0.00 O ATOM 876 CB PHE A 53 31.386 24.783 34.208 1.00 0.00 C ATOM 877 CG PHE A 53 31.801 23.330 34.079 1.00 0.00 C ATOM 878 CD1 PHE A 53 32.465 22.892 32.915 1.00 0.00 C ATOM 879 CD2 PHE A 53 31.610 22.431 35.146 1.00 0.00 C ATOM 880 CE1 PHE A 53 32.941 21.571 32.824 1.00 0.00 C ATOM 881 CE2 PHE A 53 32.065 21.106 35.042 1.00 0.00 C ATOM 882 CZ PHE A 53 32.736 20.675 33.886 1.00 0.00 C ATOM 0 H PHE A 53 30.600 27.036 34.240 1.00 0.00 H new ATOM 0 HA PHE A 53 29.454 24.593 33.255 1.00 0.00 H new ATOM 0 HB2 PHE A 53 31.889 25.350 33.424 1.00 0.00 H new ATOM 0 HB3 PHE A 53 31.758 25.158 35.161 1.00 0.00 H new ATOM 0 HD1 PHE A 53 32.609 23.573 32.090 1.00 0.00 H new ATOM 0 HD2 PHE A 53 31.113 22.761 36.046 1.00 0.00 H new ATOM 0 HE1 PHE A 53 33.464 21.246 31.937 1.00 0.00 H new ATOM 0 HE2 PHE A 53 31.898 20.415 35.855 1.00 0.00 H new ATOM 0 HZ PHE A 53 33.093 19.658 33.814 1.00 0.00 H new