USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 439 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 17 LYS NZ :NH3+ -131:sc= 0.687 (180deg=-1.98!) USER MOD Single : A 20 LYS NZ :NH3+ -118:sc= 0.325 (180deg=-0.187) USER MOD Single : A 21 SER OG : rot 180:sc= -0.374 USER MOD Single : A 24 SER OG : rot 140:sc= 0.572 USER MOD Single : A 27 ASN : amide:sc= -3.7! C(o=-3.7!,f=-13!) USER MOD Single : A 32 SER OG : rot 37:sc= 0.408 USER MOD Single : A 33 TYR OH : rot 143:sc= -1.07! USER MOD Single : A 34 GLN : amide:sc= -0.748 K(o=-0.75,f=-4.9!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -3.45! C(o=-3.4!,f=-12!) USER MOD Single : A 40 GLN : amide:sc= -0.842! X(o=-0.84!,f=-1.1) USER MOD Single : A 44 SER OG : rot 79:sc= 0.652 USER MOD Single : A 64 ASN :FLIP amide:sc= 0 F(o=-0.87,f=0) USER MOD Single : A 67 MET CE :methyl -152:sc= 0 (180deg=-0.0355) USER MOD Single : A 70 HIS : no HD1:sc= -0.517 K(o=-0.52,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 202 N VAL A 14 -4.542 -2.192 1.965 1.00 0.00 N ATOM 203 CA VAL A 14 -3.648 -1.251 1.361 1.00 0.00 C ATOM 204 C VAL A 14 -2.239 -1.599 1.734 1.00 0.00 C ATOM 205 O VAL A 14 -1.783 -1.339 2.842 1.00 0.00 O ATOM 206 CB VAL A 14 -3.950 0.187 1.819 1.00 0.00 C ATOM 207 CG1 VAL A 14 -3.306 1.198 0.887 1.00 0.00 C ATOM 208 CG2 VAL A 14 -5.449 0.420 1.921 1.00 0.00 C ATOM 0 HA VAL A 14 -3.781 -1.301 0.280 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.520 0.322 2.812 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -3.534 2.207 1.231 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.226 1.051 0.882 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.696 1.062 -0.122 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -5.637 1.443 2.246 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -5.909 0.259 0.946 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -5.877 -0.275 2.644 1.00 0.00 H new ATOM 218 N VAL A 15 -1.565 -2.211 0.797 1.00 0.00 N ATOM 219 CA VAL A 15 -0.185 -2.547 0.973 1.00 0.00 C ATOM 220 C VAL A 15 0.662 -1.332 0.667 1.00 0.00 C ATOM 221 O VAL A 15 0.734 -0.871 -0.473 1.00 0.00 O ATOM 222 CB VAL A 15 0.222 -3.759 0.102 1.00 0.00 C ATOM 223 CG1 VAL A 15 -0.218 -3.584 -1.344 1.00 0.00 C ATOM 224 CG2 VAL A 15 1.719 -4.004 0.181 1.00 0.00 C ATOM 0 H VAL A 15 -1.958 -2.487 -0.103 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.020 -2.844 2.009 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.292 -4.634 0.500 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.086 -4.455 -1.925 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.302 -3.481 -1.384 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.247 -2.690 -1.760 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.981 -4.861 -0.440 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.251 -3.122 -0.175 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.001 -4.205 1.215 1.00 0.00 H new ATOM 234 N LEU A 16 1.268 -0.788 1.696 1.00 0.00 N ATOM 235 CA LEU A 16 2.085 0.384 1.548 1.00 0.00 C ATOM 236 C LEU A 16 3.532 -0.030 1.581 1.00 0.00 C ATOM 237 O LEU A 16 4.047 -0.453 2.608 1.00 0.00 O ATOM 238 CB LEU A 16 1.813 1.399 2.666 1.00 0.00 C ATOM 239 CG LEU A 16 2.079 2.858 2.294 1.00 0.00 C ATOM 240 CD1 LEU A 16 1.900 3.778 3.485 1.00 0.00 C ATOM 241 CD2 LEU A 16 3.472 3.039 1.722 1.00 0.00 C ATOM 0 H LEU A 16 1.207 -1.145 2.650 1.00 0.00 H new ATOM 0 HA LEU A 16 1.846 0.862 0.598 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.773 1.303 2.978 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.429 1.141 3.528 1.00 0.00 H new ATOM 0 HG LEU A 16 1.347 3.124 1.532 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.097 4.807 3.183 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.878 3.698 3.856 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.596 3.492 4.274 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.628 4.088 1.468 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.212 2.731 2.461 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.579 2.429 0.825 1.00 0.00 H new ATOM 253 N LYS A 17 4.185 0.093 0.454 1.00 0.00 N ATOM 254 CA LYS A 17 5.590 -0.195 0.391 1.00 0.00 C ATOM 255 C LYS A 17 6.347 1.121 0.349 1.00 0.00 C ATOM 256 O LYS A 17 5.990 2.037 -0.399 1.00 0.00 O ATOM 257 CB LYS A 17 5.924 -1.080 -0.816 1.00 0.00 C ATOM 258 CG LYS A 17 5.173 -2.405 -0.846 1.00 0.00 C ATOM 259 CD LYS A 17 5.440 -3.139 -2.147 1.00 0.00 C ATOM 260 CE LYS A 17 4.677 -4.456 -2.248 1.00 0.00 C ATOM 261 NZ LYS A 17 5.226 -5.529 -1.377 1.00 0.00 N ATOM 0 H LYS A 17 3.766 0.389 -0.428 1.00 0.00 H new ATOM 0 HA LYS A 17 5.891 -0.757 1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.701 -0.528 -1.729 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.995 -1.282 -0.819 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.481 -3.023 -0.003 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.103 -2.226 -0.736 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.163 -2.498 -2.984 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.508 -3.335 -2.236 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.634 -4.283 -1.984 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.692 -4.797 -3.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.347 -6.400 -1.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.147 -5.231 -0.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.569 -5.708 -0.591 1.00 0.00 H new ATOM 275 N LEU A 18 7.378 1.192 1.162 1.00 0.00 N ATOM 276 CA LEU A 18 8.171 2.395 1.359 1.00 0.00 C ATOM 277 C LEU A 18 9.430 2.272 0.518 1.00 0.00 C ATOM 278 O LEU A 18 10.190 1.312 0.670 1.00 0.00 O ATOM 279 CB LEU A 18 8.514 2.474 2.855 1.00 0.00 C ATOM 280 CG LEU A 18 9.702 3.348 3.254 1.00 0.00 C ATOM 281 CD1 LEU A 18 9.300 4.798 3.444 1.00 0.00 C ATOM 282 CD2 LEU A 18 10.328 2.812 4.529 1.00 0.00 C ATOM 0 H LEU A 18 7.699 0.400 1.719 1.00 0.00 H new ATOM 0 HA LEU A 18 7.637 3.297 1.060 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.634 2.838 3.385 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.704 1.462 3.212 1.00 0.00 H new ATOM 0 HG LEU A 18 10.429 3.312 2.442 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.174 5.384 3.727 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.889 5.187 2.512 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.547 4.867 4.229 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.175 3.438 4.810 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.588 2.822 5.330 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.671 1.791 4.364 1.00 0.00 H new ATOM 294 N TRP A 19 9.617 3.207 -0.399 1.00 0.00 N ATOM 295 CA TRP A 19 10.702 3.126 -1.359 1.00 0.00 C ATOM 296 C TRP A 19 11.759 4.182 -1.057 1.00 0.00 C ATOM 297 O TRP A 19 11.730 4.804 -0.002 1.00 0.00 O ATOM 298 CB TRP A 19 10.178 3.309 -2.781 1.00 0.00 C ATOM 299 CG TRP A 19 8.964 2.499 -3.109 1.00 0.00 C ATOM 300 CD1 TRP A 19 7.711 2.990 -3.297 1.00 0.00 C ATOM 301 CD2 TRP A 19 8.865 1.075 -3.282 1.00 0.00 C ATOM 302 NE1 TRP A 19 6.857 1.987 -3.644 1.00 0.00 N ATOM 303 CE2 TRP A 19 7.529 0.803 -3.626 1.00 0.00 C ATOM 304 CE3 TRP A 19 9.763 0.002 -3.203 1.00 0.00 C ATOM 305 CZ2 TRP A 19 7.070 -0.475 -3.897 1.00 0.00 C ATOM 306 CZ3 TRP A 19 9.295 -1.276 -3.460 1.00 0.00 C ATOM 307 CH2 TRP A 19 7.962 -1.502 -3.807 1.00 0.00 C ATOM 0 H TRP A 19 9.028 4.034 -0.498 1.00 0.00 H new ATOM 0 HA TRP A 19 11.154 2.138 -1.277 1.00 0.00 H new ATOM 0 HB2 TRP A 19 9.947 4.363 -2.936 1.00 0.00 H new ATOM 0 HB3 TRP A 19 10.971 3.050 -3.482 1.00 0.00 H new ATOM 0 HD1 TRP A 19 7.432 4.028 -3.187 1.00 0.00 H new ATOM 0 HE1 TRP A 19 5.872 2.104 -3.880 1.00 0.00 H new ATOM 0 HE3 TRP A 19 10.799 0.168 -2.947 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 6.040 -0.652 -4.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 9.974 -2.113 -3.391 1.00 0.00 H new ATOM 0 HH2 TRP A 19 7.631 -2.510 -4.008 1.00 0.00 H new ATOM 318 N LYS A 20 12.702 4.374 -1.963 1.00 0.00 N ATOM 319 CA LYS A 20 13.769 5.333 -1.726 1.00 0.00 C ATOM 320 C LYS A 20 13.311 6.759 -2.016 1.00 0.00 C ATOM 321 O LYS A 20 13.682 7.695 -1.309 1.00 0.00 O ATOM 322 CB LYS A 20 15.025 4.964 -2.533 1.00 0.00 C ATOM 323 CG LYS A 20 14.788 4.699 -4.017 1.00 0.00 C ATOM 324 CD LYS A 20 14.869 5.970 -4.850 1.00 0.00 C ATOM 325 CE LYS A 20 14.715 5.672 -6.333 1.00 0.00 C ATOM 326 NZ LYS A 20 15.852 4.870 -6.865 1.00 0.00 N ATOM 0 H LYS A 20 12.752 3.887 -2.858 1.00 0.00 H new ATOM 0 HA LYS A 20 14.031 5.291 -0.669 1.00 0.00 H new ATOM 0 HB2 LYS A 20 15.750 5.772 -2.436 1.00 0.00 H new ATOM 0 HB3 LYS A 20 15.475 4.076 -2.089 1.00 0.00 H new ATOM 0 HG2 LYS A 20 15.526 3.983 -4.378 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.808 4.242 -4.150 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.090 6.664 -4.534 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.825 6.462 -4.674 1.00 0.00 H new ATOM 0 HE2 LYS A 20 13.783 5.132 -6.499 1.00 0.00 H new ATOM 0 HE3 LYS A 20 14.643 6.609 -6.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 16.349 5.416 -7.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.511 4.647 -6.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.491 3.986 -7.277 1.00 0.00 H new ATOM 340 N SER A 21 12.477 6.916 -3.027 1.00 0.00 N ATOM 341 CA SER A 21 12.016 8.231 -3.430 1.00 0.00 C ATOM 342 C SER A 21 10.664 8.553 -2.805 1.00 0.00 C ATOM 343 O SER A 21 10.382 9.706 -2.482 1.00 0.00 O ATOM 344 CB SER A 21 11.937 8.300 -4.952 1.00 0.00 C ATOM 345 OG SER A 21 11.326 7.132 -5.474 1.00 0.00 O ATOM 0 H SER A 21 12.105 6.148 -3.585 1.00 0.00 H new ATOM 0 HA SER A 21 12.728 8.976 -3.075 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.368 9.180 -5.252 1.00 0.00 H new ATOM 0 HB3 SER A 21 12.938 8.410 -5.369 1.00 0.00 H new ATOM 0 HG SER A 21 11.282 7.194 -6.451 1.00 0.00 H new ATOM 351 N GLY A 22 9.839 7.532 -2.614 1.00 0.00 N ATOM 352 CA GLY A 22 8.516 7.749 -2.071 1.00 0.00 C ATOM 353 C GLY A 22 7.843 6.466 -1.623 1.00 0.00 C ATOM 354 O GLY A 22 8.510 5.483 -1.325 1.00 0.00 O ATOM 0 H GLY A 22 10.063 6.560 -2.825 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.584 8.432 -1.224 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.895 8.235 -2.824 1.00 0.00 H new ATOM 358 N PHE A 23 6.522 6.475 -1.591 1.00 0.00 N ATOM 359 CA PHE A 23 5.753 5.325 -1.125 1.00 0.00 C ATOM 360 C PHE A 23 4.652 5.002 -2.129 1.00 0.00 C ATOM 361 O PHE A 23 4.301 5.833 -2.968 1.00 0.00 O ATOM 362 CB PHE A 23 5.149 5.614 0.261 1.00 0.00 C ATOM 363 CG PHE A 23 4.056 6.629 0.188 1.00 0.00 C ATOM 364 CD1 PHE A 23 4.355 7.963 0.010 1.00 0.00 C ATOM 365 CD2 PHE A 23 2.723 6.242 0.215 1.00 0.00 C ATOM 366 CE1 PHE A 23 3.353 8.884 -0.138 1.00 0.00 C ATOM 367 CE2 PHE A 23 1.723 7.172 0.087 1.00 0.00 C ATOM 368 CZ PHE A 23 2.040 8.493 -0.095 1.00 0.00 C ATOM 0 H PHE A 23 5.953 7.269 -1.883 1.00 0.00 H new ATOM 0 HA PHE A 23 6.416 4.464 -1.038 1.00 0.00 H new ATOM 0 HB2 PHE A 23 4.759 4.690 0.688 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.931 5.970 0.932 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.386 8.283 -0.013 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.471 5.199 0.338 1.00 0.00 H new ATOM 0 HE1 PHE A 23 3.599 9.925 -0.290 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.689 6.864 0.130 1.00 0.00 H new ATOM 0 HZ PHE A 23 1.255 9.226 -0.205 1.00 0.00 H new ATOM 378 N SER A 24 4.128 3.793 -2.052 1.00 0.00 N ATOM 379 CA SER A 24 3.057 3.366 -2.939 1.00 0.00 C ATOM 380 C SER A 24 2.015 2.579 -2.167 1.00 0.00 C ATOM 381 O SER A 24 2.348 1.817 -1.256 1.00 0.00 O ATOM 382 CB SER A 24 3.650 2.498 -4.048 1.00 0.00 C ATOM 383 OG SER A 24 4.208 1.312 -3.502 1.00 0.00 O ATOM 0 H SER A 24 4.427 3.085 -1.382 1.00 0.00 H new ATOM 0 HA SER A 24 2.574 4.242 -3.373 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.876 2.244 -4.773 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.418 3.056 -4.584 1.00 0.00 H new ATOM 0 HG SER A 24 4.003 0.554 -4.088 1.00 0.00 H new ATOM 389 N LEU A 25 0.761 2.751 -2.553 1.00 0.00 N ATOM 390 CA LEU A 25 -0.351 2.077 -1.905 1.00 0.00 C ATOM 391 C LEU A 25 -0.862 0.958 -2.804 1.00 0.00 C ATOM 392 O LEU A 25 -0.311 0.731 -3.878 1.00 0.00 O ATOM 393 CB LEU A 25 -1.500 3.059 -1.623 1.00 0.00 C ATOM 394 CG LEU A 25 -1.134 4.374 -0.924 1.00 0.00 C ATOM 395 CD1 LEU A 25 -0.294 4.108 0.309 1.00 0.00 C ATOM 396 CD2 LEU A 25 -0.435 5.326 -1.888 1.00 0.00 C ATOM 0 H LEU A 25 0.486 3.361 -3.323 1.00 0.00 H new ATOM 0 HA LEU A 25 0.001 1.668 -0.958 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.980 3.301 -2.571 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.243 2.546 -1.012 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.054 4.859 -0.598 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.045 5.054 0.790 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.856 3.484 1.004 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.623 3.595 0.021 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.186 6.251 -1.369 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.478 4.861 -2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.097 5.547 -2.725 1.00 0.00 H new ATOM 408 N ASP A 26 -1.893 0.254 -2.365 1.00 0.00 N ATOM 409 CA ASP A 26 -2.567 -0.732 -3.213 1.00 0.00 C ATOM 410 C ASP A 26 -3.296 -0.035 -4.365 1.00 0.00 C ATOM 411 O ASP A 26 -3.608 -0.645 -5.386 1.00 0.00 O ATOM 412 CB ASP A 26 -3.558 -1.547 -2.372 1.00 0.00 C ATOM 413 CG ASP A 26 -4.352 -2.555 -3.187 1.00 0.00 C ATOM 414 OD1 ASP A 26 -3.777 -3.583 -3.596 1.00 0.00 O ATOM 415 OD2 ASP A 26 -5.565 -2.332 -3.405 1.00 0.00 O ATOM 0 H ASP A 26 -2.286 0.343 -1.428 1.00 0.00 H new ATOM 0 HA ASP A 26 -1.821 -1.405 -3.635 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.012 -2.073 -1.589 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -4.250 -0.866 -1.876 1.00 0.00 H new ATOM 420 N ASN A 27 -3.517 1.263 -4.203 1.00 0.00 N ATOM 421 CA ASN A 27 -4.328 2.039 -5.137 1.00 0.00 C ATOM 422 C ASN A 27 -3.534 2.507 -6.361 1.00 0.00 C ATOM 423 O ASN A 27 -4.126 2.909 -7.365 1.00 0.00 O ATOM 424 CB ASN A 27 -4.941 3.259 -4.418 1.00 0.00 C ATOM 425 CG ASN A 27 -3.875 4.160 -3.792 1.00 0.00 C ATOM 426 OD1 ASN A 27 -2.759 4.267 -4.287 1.00 0.00 O ATOM 427 ND2 ASN A 27 -4.194 4.811 -2.691 1.00 0.00 N ATOM 0 H ASN A 27 -3.142 1.807 -3.426 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.118 1.379 -5.495 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.531 3.838 -5.128 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.624 2.915 -3.642 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.508 5.415 -2.238 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.127 4.711 -2.292 1.00 0.00 H new ATOM 434 N GLY A 28 -2.208 2.463 -6.290 1.00 0.00 N ATOM 435 CA GLY A 28 -1.411 3.004 -7.372 1.00 0.00 C ATOM 436 C GLY A 28 0.075 2.775 -7.203 1.00 0.00 C ATOM 437 O GLY A 28 0.500 1.812 -6.561 1.00 0.00 O ATOM 0 H GLY A 28 -1.678 2.068 -5.513 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.735 2.554 -8.311 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.599 4.075 -7.450 1.00 0.00 H new ATOM 441 N GLU A 29 0.861 3.680 -7.768 1.00 0.00 N ATOM 442 CA GLU A 29 2.301 3.499 -7.869 1.00 0.00 C ATOM 443 C GLU A 29 3.077 4.360 -6.865 1.00 0.00 C ATOM 444 O GLU A 29 2.503 4.962 -5.955 1.00 0.00 O ATOM 445 CB GLU A 29 2.748 3.808 -9.301 1.00 0.00 C ATOM 446 CG GLU A 29 2.119 2.887 -10.340 1.00 0.00 C ATOM 447 CD GLU A 29 2.371 3.338 -11.762 1.00 0.00 C ATOM 448 OE1 GLU A 29 1.655 4.249 -12.232 1.00 0.00 O ATOM 449 OE2 GLU A 29 3.266 2.773 -12.428 1.00 0.00 O ATOM 0 H GLU A 29 0.521 4.555 -8.167 1.00 0.00 H new ATOM 0 HA GLU A 29 2.525 2.461 -7.623 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.493 4.841 -9.539 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.833 3.725 -9.362 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.513 1.879 -10.209 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.044 2.834 -10.167 1.00 0.00 H new ATOM 456 N LEU A 30 4.391 4.392 -7.055 1.00 0.00 N ATOM 457 CA LEU A 30 5.332 5.050 -6.155 1.00 0.00 C ATOM 458 C LEU A 30 5.334 6.566 -6.399 1.00 0.00 C ATOM 459 O LEU A 30 5.649 7.038 -7.494 1.00 0.00 O ATOM 460 CB LEU A 30 6.712 4.386 -6.411 1.00 0.00 C ATOM 461 CG LEU A 30 7.981 4.837 -5.645 1.00 0.00 C ATOM 462 CD1 LEU A 30 9.158 4.914 -6.592 1.00 0.00 C ATOM 463 CD2 LEU A 30 7.825 6.147 -4.917 1.00 0.00 C ATOM 0 H LEU A 30 4.842 3.952 -7.857 1.00 0.00 H new ATOM 0 HA LEU A 30 5.059 4.929 -5.107 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.590 3.319 -6.223 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.926 4.500 -7.474 1.00 0.00 H new ATOM 0 HG LEU A 30 8.155 4.081 -4.879 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.045 5.232 -6.045 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.335 3.933 -7.032 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.943 5.633 -7.382 1.00 0.00 H new ATOM 0 HD21 LEU A 30 8.756 6.393 -4.406 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.585 6.934 -5.632 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.021 6.063 -4.186 1.00 0.00 H new ATOM 475 N ARG A 31 4.965 7.319 -5.364 1.00 0.00 N ATOM 476 CA ARG A 31 5.040 8.776 -5.402 1.00 0.00 C ATOM 477 C ARG A 31 6.126 9.273 -4.453 1.00 0.00 C ATOM 478 O ARG A 31 6.147 8.901 -3.279 1.00 0.00 O ATOM 479 CB ARG A 31 3.707 9.413 -5.009 1.00 0.00 C ATOM 480 CG ARG A 31 2.517 8.903 -5.798 1.00 0.00 C ATOM 481 CD ARG A 31 1.295 9.790 -5.595 1.00 0.00 C ATOM 482 NE ARG A 31 1.533 11.164 -6.053 1.00 0.00 N ATOM 483 CZ ARG A 31 1.100 11.655 -7.215 1.00 0.00 C ATOM 484 NH1 ARG A 31 0.427 10.890 -8.062 1.00 0.00 N ATOM 485 NH2 ARG A 31 1.349 12.919 -7.535 1.00 0.00 N ATOM 0 H ARG A 31 4.610 6.941 -4.486 1.00 0.00 H new ATOM 0 HA ARG A 31 5.279 9.065 -6.425 1.00 0.00 H new ATOM 0 HB2 ARG A 31 3.530 9.233 -3.949 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.780 10.493 -5.141 1.00 0.00 H new ATOM 0 HG2 ARG A 31 2.770 8.866 -6.858 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.284 7.884 -5.490 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.447 9.369 -6.136 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.026 9.801 -4.539 1.00 0.00 H new ATOM 0 HE ARG A 31 2.065 11.784 -5.442 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.236 9.916 -7.828 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.100 11.275 -8.948 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.871 13.514 -6.892 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.018 13.295 -8.424 1.00 0.00 H new ATOM 499 N SER A 32 7.017 10.111 -4.970 1.00 0.00 N ATOM 500 CA SER A 32 8.120 10.662 -4.190 1.00 0.00 C ATOM 501 C SER A 32 7.593 11.605 -3.113 1.00 0.00 C ATOM 502 O SER A 32 6.776 12.472 -3.403 1.00 0.00 O ATOM 503 CB SER A 32 9.084 11.402 -5.122 1.00 0.00 C ATOM 504 OG SER A 32 10.169 11.967 -4.406 1.00 0.00 O ATOM 0 H SER A 32 6.996 10.427 -5.939 1.00 0.00 H new ATOM 0 HA SER A 32 8.651 9.847 -3.698 1.00 0.00 H new ATOM 0 HB2 SER A 32 9.464 10.712 -5.876 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.547 12.189 -5.652 1.00 0.00 H new ATOM 0 HG SER A 32 10.429 11.365 -3.677 1.00 0.00 H new ATOM 510 N TYR A 33 8.102 11.446 -1.882 1.00 0.00 N ATOM 511 CA TYR A 33 7.562 12.135 -0.699 1.00 0.00 C ATOM 512 C TYR A 33 7.531 13.658 -0.875 1.00 0.00 C ATOM 513 O TYR A 33 6.827 14.358 -0.144 1.00 0.00 O ATOM 514 CB TYR A 33 8.397 11.820 0.547 1.00 0.00 C ATOM 515 CG TYR A 33 8.787 10.367 0.724 1.00 0.00 C ATOM 516 CD1 TYR A 33 7.855 9.382 1.057 1.00 0.00 C ATOM 517 CD2 TYR A 33 10.113 9.984 0.568 1.00 0.00 C ATOM 518 CE1 TYR A 33 8.242 8.066 1.219 1.00 0.00 C ATOM 519 CE2 TYR A 33 10.501 8.674 0.727 1.00 0.00 C ATOM 520 CZ TYR A 33 9.568 7.724 1.052 1.00 0.00 C ATOM 521 OH TYR A 33 9.960 6.427 1.194 1.00 0.00 O ATOM 0 H TYR A 33 8.896 10.839 -1.678 1.00 0.00 H new ATOM 0 HA TYR A 33 6.542 11.770 -0.578 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.306 12.420 0.514 1.00 0.00 H new ATOM 0 HB3 TYR A 33 7.837 12.137 1.427 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.818 9.653 1.190 1.00 0.00 H new ATOM 0 HD2 TYR A 33 10.854 10.729 0.317 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.513 7.311 1.474 1.00 0.00 H new ATOM 0 HE2 TYR A 33 11.536 8.395 0.596 1.00 0.00 H new ATOM 0 HH TYR A 33 10.655 6.221 0.535 1.00 0.00 H new ATOM 531 N GLN A 34 8.324 14.163 -1.814 1.00 0.00 N ATOM 532 CA GLN A 34 8.378 15.596 -2.093 1.00 0.00 C ATOM 533 C GLN A 34 7.086 16.075 -2.753 1.00 0.00 C ATOM 534 O GLN A 34 6.627 17.188 -2.502 1.00 0.00 O ATOM 535 CB GLN A 34 9.575 15.913 -2.993 1.00 0.00 C ATOM 536 CG GLN A 34 10.922 15.615 -2.351 1.00 0.00 C ATOM 537 CD GLN A 34 11.296 16.596 -1.252 1.00 0.00 C ATOM 538 OE1 GLN A 34 10.435 17.164 -0.573 1.00 0.00 O ATOM 539 NE2 GLN A 34 12.588 16.794 -1.066 1.00 0.00 N ATOM 0 H GLN A 34 8.942 13.599 -2.398 1.00 0.00 H new ATOM 0 HA GLN A 34 8.493 16.122 -1.145 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.487 15.338 -3.915 1.00 0.00 H new ATOM 0 HB3 GLN A 34 9.540 16.967 -3.270 1.00 0.00 H new ATOM 0 HG2 GLN A 34 10.904 14.607 -1.937 1.00 0.00 H new ATOM 0 HG3 GLN A 34 11.694 15.630 -3.120 1.00 0.00 H new ATOM 0 HE21 GLN A 34 13.268 16.305 -1.648 1.00 0.00 H new ATOM 0 HE22 GLN A 34 12.906 17.436 -0.340 1.00 0.00 H new ATOM 548 N ASP A 35 6.503 15.219 -3.584 1.00 0.00 N ATOM 549 CA ASP A 35 5.274 15.547 -4.304 1.00 0.00 C ATOM 550 C ASP A 35 4.132 15.868 -3.337 1.00 0.00 C ATOM 551 O ASP A 35 3.783 15.064 -2.471 1.00 0.00 O ATOM 552 CB ASP A 35 4.895 14.392 -5.237 1.00 0.00 C ATOM 553 CG ASP A 35 3.421 14.369 -5.600 1.00 0.00 C ATOM 554 OD1 ASP A 35 2.977 15.226 -6.384 1.00 0.00 O ATOM 555 OD2 ASP A 35 2.696 13.479 -5.102 1.00 0.00 O ATOM 0 H ASP A 35 6.864 14.285 -3.778 1.00 0.00 H new ATOM 0 HA ASP A 35 5.451 16.440 -4.903 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.485 14.464 -6.150 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.159 13.448 -4.760 1.00 0.00 H new ATOM 560 N PRO A 36 3.541 17.066 -3.479 1.00 0.00 N ATOM 561 CA PRO A 36 2.489 17.557 -2.577 1.00 0.00 C ATOM 562 C PRO A 36 1.218 16.710 -2.608 1.00 0.00 C ATOM 563 O PRO A 36 0.377 16.815 -1.713 1.00 0.00 O ATOM 564 CB PRO A 36 2.190 18.969 -3.097 1.00 0.00 C ATOM 565 CG PRO A 36 3.370 19.339 -3.928 1.00 0.00 C ATOM 566 CD PRO A 36 3.869 18.055 -4.520 1.00 0.00 C ATOM 0 HA PRO A 36 2.821 17.523 -1.539 1.00 0.00 H new ATOM 0 HB2 PRO A 36 1.273 18.985 -3.686 1.00 0.00 H new ATOM 0 HB3 PRO A 36 2.053 19.671 -2.274 1.00 0.00 H new ATOM 0 HG2 PRO A 36 3.092 20.048 -4.708 1.00 0.00 H new ATOM 0 HG3 PRO A 36 4.141 19.817 -3.323 1.00 0.00 H new ATOM 0 HD2 PRO A 36 3.376 17.827 -5.465 1.00 0.00 H new ATOM 0 HD3 PRO A 36 4.940 18.091 -4.720 1.00 0.00 H new ATOM 574 N SER A 37 1.077 15.871 -3.625 1.00 0.00 N ATOM 575 CA SER A 37 -0.110 15.046 -3.762 1.00 0.00 C ATOM 576 C SER A 37 -0.047 13.857 -2.805 1.00 0.00 C ATOM 577 O SER A 37 -1.068 13.442 -2.252 1.00 0.00 O ATOM 578 CB SER A 37 -0.268 14.571 -5.210 1.00 0.00 C ATOM 579 OG SER A 37 -1.491 13.876 -5.402 1.00 0.00 O ATOM 0 H SER A 37 1.769 15.746 -4.364 1.00 0.00 H new ATOM 0 HA SER A 37 -0.982 15.646 -3.503 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.227 15.429 -5.881 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.566 13.920 -5.473 1.00 0.00 H new ATOM 0 HG SER A 37 -1.561 13.588 -6.336 1.00 0.00 H new ATOM 585 N ASN A 38 1.151 13.319 -2.592 1.00 0.00 N ATOM 586 CA ASN A 38 1.307 12.189 -1.683 1.00 0.00 C ATOM 587 C ASN A 38 1.629 12.646 -0.276 1.00 0.00 C ATOM 588 O ASN A 38 1.417 11.903 0.683 1.00 0.00 O ATOM 589 CB ASN A 38 2.365 11.203 -2.162 1.00 0.00 C ATOM 590 CG ASN A 38 3.773 11.741 -2.143 1.00 0.00 C ATOM 591 OD1 ASN A 38 4.471 11.672 -1.135 1.00 0.00 O ATOM 592 ND2 ASN A 38 4.207 12.257 -3.266 1.00 0.00 N ATOM 0 H ASN A 38 2.015 13.641 -3.029 1.00 0.00 H new ATOM 0 HA ASN A 38 0.347 11.674 -1.673 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.322 10.311 -1.537 1.00 0.00 H new ATOM 0 HB3 ASN A 38 2.121 10.893 -3.178 1.00 0.00 H new ATOM 0 HD21 ASN A 38 5.158 12.621 -3.326 1.00 0.00 H new ATOM 0 HD22 ASN A 38 3.594 12.295 -4.080 1.00 0.00 H new ATOM 599 N ALA A 39 2.141 13.861 -0.159 1.00 0.00 N ATOM 600 CA ALA A 39 2.360 14.487 1.147 1.00 0.00 C ATOM 601 C ALA A 39 1.114 14.354 2.025 1.00 0.00 C ATOM 602 O ALA A 39 1.209 14.208 3.248 1.00 0.00 O ATOM 603 CB ALA A 39 2.735 15.950 0.975 1.00 0.00 C ATOM 0 H ALA A 39 2.415 14.440 -0.953 1.00 0.00 H new ATOM 0 HA ALA A 39 3.184 13.972 1.642 1.00 0.00 H new ATOM 0 HB1 ALA A 39 2.895 16.402 1.954 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.650 16.024 0.387 1.00 0.00 H new ATOM 0 HB3 ALA A 39 1.930 16.474 0.460 1.00 0.00 H new ATOM 609 N GLN A 40 -0.050 14.395 1.375 1.00 0.00 N ATOM 610 CA GLN A 40 -1.327 14.143 2.030 1.00 0.00 C ATOM 611 C GLN A 40 -1.292 12.818 2.780 1.00 0.00 C ATOM 612 O GLN A 40 -1.491 12.775 3.993 1.00 0.00 O ATOM 613 CB GLN A 40 -2.444 14.086 0.991 1.00 0.00 C ATOM 614 CG GLN A 40 -3.799 13.732 1.581 1.00 0.00 C ATOM 615 CD GLN A 40 -4.679 12.979 0.604 1.00 0.00 C ATOM 616 OE1 GLN A 40 -5.434 13.580 -0.160 1.00 0.00 O ATOM 617 NE2 GLN A 40 -4.576 11.655 0.624 1.00 0.00 N ATOM 0 H GLN A 40 -0.130 14.604 0.380 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.512 14.954 2.734 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.515 15.052 0.491 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -2.184 13.351 0.229 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.655 13.127 2.476 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.306 14.645 1.892 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.935 11.203 1.276 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.138 11.090 -0.013 1.00 0.00 H new ATOM 626 N PHE A 41 -1.026 11.740 2.037 1.00 0.00 N ATOM 627 CA PHE A 41 -1.010 10.398 2.602 1.00 0.00 C ATOM 628 C PHE A 41 -0.058 10.338 3.779 1.00 0.00 C ATOM 629 O PHE A 41 -0.435 9.893 4.854 1.00 0.00 O ATOM 630 CB PHE A 41 -0.568 9.357 1.576 1.00 0.00 C ATOM 631 CG PHE A 41 -1.300 9.386 0.274 1.00 0.00 C ATOM 632 CD1 PHE A 41 -2.567 8.856 0.148 1.00 0.00 C ATOM 633 CD2 PHE A 41 -0.694 9.933 -0.835 1.00 0.00 C ATOM 634 CE1 PHE A 41 -3.217 8.878 -1.065 1.00 0.00 C ATOM 635 CE2 PHE A 41 -1.333 9.957 -2.054 1.00 0.00 C ATOM 636 CZ PHE A 41 -2.598 9.429 -2.171 1.00 0.00 C ATOM 0 H PHE A 41 -0.819 11.777 1.039 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.028 10.173 2.920 1.00 0.00 H new ATOM 0 HB2 PHE A 41 0.495 9.496 1.378 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.684 8.367 2.016 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.053 8.420 1.008 1.00 0.00 H new ATOM 0 HD2 PHE A 41 0.298 10.350 -0.747 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.211 8.465 -1.153 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.844 10.388 -2.915 1.00 0.00 H new ATOM 0 HZ PHE A 41 -3.106 9.445 -3.124 1.00 0.00 H new ATOM 646 N LEU A 42 1.174 10.801 3.563 1.00 0.00 N ATOM 647 CA LEU A 42 2.193 10.807 4.611 1.00 0.00 C ATOM 648 C LEU A 42 1.616 11.309 5.924 1.00 0.00 C ATOM 649 O LEU A 42 1.667 10.633 6.952 1.00 0.00 O ATOM 650 CB LEU A 42 3.367 11.710 4.240 1.00 0.00 C ATOM 651 CG LEU A 42 4.453 11.087 3.379 1.00 0.00 C ATOM 652 CD1 LEU A 42 3.965 10.905 1.981 1.00 0.00 C ATOM 653 CD2 LEU A 42 5.710 11.937 3.390 1.00 0.00 C ATOM 0 H LEU A 42 1.490 11.177 2.669 1.00 0.00 H new ATOM 0 HA LEU A 42 2.538 9.779 4.718 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.975 12.582 3.717 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.826 12.070 5.161 1.00 0.00 H new ATOM 0 HG LEU A 42 4.699 10.111 3.797 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.754 10.458 1.376 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.093 10.251 1.982 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.691 11.873 1.562 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.471 11.469 2.766 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.482 12.929 3.001 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.081 12.025 4.411 1.00 0.00 H new ATOM 665 N GLU A 43 1.057 12.502 5.857 1.00 0.00 N ATOM 666 CA GLU A 43 0.494 13.165 7.021 1.00 0.00 C ATOM 667 C GLU A 43 -0.725 12.414 7.561 1.00 0.00 C ATOM 668 O GLU A 43 -0.757 12.041 8.732 1.00 0.00 O ATOM 669 CB GLU A 43 0.113 14.603 6.675 1.00 0.00 C ATOM 670 CG GLU A 43 -0.163 15.462 7.894 1.00 0.00 C ATOM 671 CD GLU A 43 1.050 15.601 8.788 1.00 0.00 C ATOM 672 OE1 GLU A 43 2.030 16.248 8.370 1.00 0.00 O ATOM 673 OE2 GLU A 43 1.020 15.079 9.921 1.00 0.00 O ATOM 0 H GLU A 43 0.980 13.040 4.994 1.00 0.00 H new ATOM 0 HA GLU A 43 1.255 13.171 7.801 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.918 15.055 6.096 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.772 14.594 6.038 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.489 16.451 7.572 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.983 15.026 8.464 1.00 0.00 H new ATOM 680 N SER A 44 -1.721 12.181 6.715 1.00 0.00 N ATOM 681 CA SER A 44 -2.943 11.522 7.157 1.00 0.00 C ATOM 682 C SER A 44 -2.636 10.163 7.779 1.00 0.00 C ATOM 683 O SER A 44 -3.154 9.827 8.843 1.00 0.00 O ATOM 684 CB SER A 44 -3.916 11.341 5.989 1.00 0.00 C ATOM 685 OG SER A 44 -4.084 12.547 5.259 1.00 0.00 O ATOM 0 H SER A 44 -1.707 12.436 5.728 1.00 0.00 H new ATOM 0 HA SER A 44 -3.406 12.159 7.911 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.546 10.561 5.324 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.882 11.006 6.367 1.00 0.00 H new ATOM 0 HG SER A 44 -3.318 12.677 4.661 1.00 0.00 H new ATOM 691 N ILE A 45 -1.755 9.406 7.144 1.00 0.00 N ATOM 692 CA ILE A 45 -1.500 8.036 7.562 1.00 0.00 C ATOM 693 C ILE A 45 -0.652 7.994 8.838 1.00 0.00 C ATOM 694 O ILE A 45 -0.817 7.099 9.669 1.00 0.00 O ATOM 695 CB ILE A 45 -0.827 7.212 6.439 1.00 0.00 C ATOM 696 CG1 ILE A 45 -1.661 7.276 5.157 1.00 0.00 C ATOM 697 CG2 ILE A 45 -0.681 5.766 6.866 1.00 0.00 C ATOM 698 CD1 ILE A 45 -1.027 6.558 3.984 1.00 0.00 C ATOM 0 H ILE A 45 -1.207 9.715 6.341 1.00 0.00 H new ATOM 0 HA ILE A 45 -2.467 7.582 7.777 1.00 0.00 H new ATOM 0 HB ILE A 45 0.159 7.636 6.249 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -2.642 6.843 5.350 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -1.821 8.320 4.889 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -0.206 5.197 6.067 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.066 5.712 7.765 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -1.665 5.347 7.074 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -1.674 6.645 3.111 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -0.058 7.006 3.764 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -0.892 5.505 4.232 1.00 0.00 H new ATOM 710 N ARG A 46 0.239 8.971 9.013 1.00 0.00 N ATOM 711 CA ARG A 46 1.025 9.057 10.245 1.00 0.00 C ATOM 712 C ARG A 46 0.128 9.485 11.405 1.00 0.00 C ATOM 713 O ARG A 46 0.418 9.209 12.568 1.00 0.00 O ATOM 714 CB ARG A 46 2.202 10.036 10.104 1.00 0.00 C ATOM 715 CG ARG A 46 1.776 11.488 9.967 1.00 0.00 C ATOM 716 CD ARG A 46 2.953 12.448 9.988 1.00 0.00 C ATOM 717 NE ARG A 46 3.934 12.163 8.941 1.00 0.00 N ATOM 718 CZ ARG A 46 4.612 13.104 8.284 1.00 0.00 C ATOM 719 NH1 ARG A 46 4.321 14.388 8.466 1.00 0.00 N ATOM 720 NH2 ARG A 46 5.556 12.761 7.414 1.00 0.00 N ATOM 0 H ARG A 46 0.433 9.703 8.330 1.00 0.00 H new ATOM 0 HA ARG A 46 1.438 8.068 10.445 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.851 9.938 10.974 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.793 9.756 9.232 1.00 0.00 H new ATOM 0 HG2 ARG A 46 1.226 11.615 9.035 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.092 11.740 10.778 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.587 13.468 9.869 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.441 12.396 10.961 1.00 0.00 H new ATOM 0 HE ARG A 46 4.109 11.188 8.700 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.577 14.656 9.110 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.842 15.105 7.962 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.763 11.776 7.248 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.074 13.483 6.912 1.00 0.00 H new ATOM 734 N ARG A 47 -0.960 10.177 11.073 1.00 0.00 N ATOM 735 CA ARG A 47 -1.940 10.601 12.062 1.00 0.00 C ATOM 736 C ARG A 47 -2.955 9.504 12.355 1.00 0.00 C ATOM 737 O ARG A 47 -3.715 9.591 13.320 1.00 0.00 O ATOM 738 CB ARG A 47 -2.652 11.855 11.571 1.00 0.00 C ATOM 739 CG ARG A 47 -1.703 13.017 11.355 1.00 0.00 C ATOM 740 CD ARG A 47 -0.732 13.137 12.511 1.00 0.00 C ATOM 741 NE ARG A 47 0.304 14.133 12.269 1.00 0.00 N ATOM 742 CZ ARG A 47 1.098 14.618 13.215 1.00 0.00 C ATOM 743 NH1 ARG A 47 0.971 14.202 14.467 1.00 0.00 N ATOM 744 NH2 ARG A 47 2.023 15.516 12.908 1.00 0.00 N ATOM 0 H ARG A 47 -1.183 10.456 10.118 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.412 10.817 12.991 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.168 11.633 10.637 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -3.414 12.143 12.295 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -1.153 12.876 10.425 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.270 13.942 11.252 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.280 13.400 13.416 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.265 12.169 12.691 1.00 0.00 H new ATOM 0 HE ARG A 47 0.426 14.477 11.317 1.00 0.00 H new ATOM 0 HH11 ARG A 47 0.262 13.508 14.704 1.00 0.00 H new ATOM 0 HH12 ARG A 47 1.582 14.576 15.193 1.00 0.00 H new ATOM 0 HH21 ARG A 47 2.125 15.834 11.944 1.00 0.00 H new ATOM 0 HH22 ARG A 47 2.633 15.889 13.635 1.00 0.00 H new ATOM 758 N GLY A 48 -2.968 8.478 11.519 1.00 0.00 N ATOM 759 CA GLY A 48 -3.897 7.381 11.710 1.00 0.00 C ATOM 760 C GLY A 48 -5.195 7.595 10.962 1.00 0.00 C ATOM 761 O GLY A 48 -6.180 6.887 11.186 1.00 0.00 O ATOM 0 H GLY A 48 -2.353 8.384 10.711 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -3.435 6.453 11.374 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -4.107 7.266 12.773 1.00 0.00 H new ATOM 765 N GLU A 49 -5.198 8.577 10.074 1.00 0.00 N ATOM 766 CA GLU A 49 -6.362 8.864 9.258 1.00 0.00 C ATOM 767 C GLU A 49 -6.292 8.079 7.960 1.00 0.00 C ATOM 768 O GLU A 49 -5.244 7.535 7.608 1.00 0.00 O ATOM 769 CB GLU A 49 -6.448 10.354 8.953 1.00 0.00 C ATOM 770 CG GLU A 49 -6.552 11.228 10.193 1.00 0.00 C ATOM 771 CD GLU A 49 -6.628 12.702 9.860 1.00 0.00 C ATOM 772 OE1 GLU A 49 -7.721 13.175 9.480 1.00 0.00 O ATOM 773 OE2 GLU A 49 -5.599 13.396 9.967 1.00 0.00 O ATOM 0 H GLU A 49 -4.401 9.190 9.901 1.00 0.00 H new ATOM 0 HA GLU A 49 -7.253 8.568 9.812 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.567 10.650 8.383 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.315 10.536 8.317 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.437 10.942 10.762 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -5.689 11.048 10.834 1.00 0.00 H new ATOM 780 N VAL A 50 -7.401 8.032 7.245 1.00 0.00 N ATOM 781 CA VAL A 50 -7.466 7.267 6.013 1.00 0.00 C ATOM 782 C VAL A 50 -7.663 8.183 4.814 1.00 0.00 C ATOM 783 O VAL A 50 -8.676 8.884 4.714 1.00 0.00 O ATOM 784 CB VAL A 50 -8.601 6.223 6.040 1.00 0.00 C ATOM 785 CG1 VAL A 50 -8.603 5.417 4.751 1.00 0.00 C ATOM 786 CG2 VAL A 50 -8.465 5.303 7.246 1.00 0.00 C ATOM 0 H VAL A 50 -8.266 8.512 7.494 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.515 6.743 5.922 1.00 0.00 H new ATOM 0 HB VAL A 50 -9.551 6.750 6.125 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -9.409 4.683 4.782 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -8.754 6.086 3.904 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -7.648 4.903 4.642 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -9.277 4.576 7.242 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -7.510 4.780 7.199 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -8.511 5.893 8.161 1.00 0.00 H new ATOM 796 N PRO A 51 -6.688 8.192 3.893 1.00 0.00 N ATOM 797 CA PRO A 51 -6.776 8.972 2.655 1.00 0.00 C ATOM 798 C PRO A 51 -7.914 8.485 1.751 1.00 0.00 C ATOM 799 O PRO A 51 -8.178 7.281 1.653 1.00 0.00 O ATOM 800 CB PRO A 51 -5.419 8.741 1.978 1.00 0.00 C ATOM 801 CG PRO A 51 -4.531 8.161 3.018 1.00 0.00 C ATOM 802 CD PRO A 51 -5.419 7.447 3.992 1.00 0.00 C ATOM 0 HA PRO A 51 -6.988 10.023 2.851 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -5.518 8.065 1.129 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.011 9.676 1.595 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -3.812 7.473 2.573 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -3.958 8.942 3.517 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -5.546 6.397 3.728 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -5.013 7.474 5.003 1.00 0.00 H new ATOM 810 N ALA A 52 -8.566 9.431 1.073 1.00 0.00 N ATOM 811 CA ALA A 52 -9.746 9.144 0.262 1.00 0.00 C ATOM 812 C ALA A 52 -9.391 8.347 -0.985 1.00 0.00 C ATOM 813 O ALA A 52 -10.264 7.800 -1.650 1.00 0.00 O ATOM 814 CB ALA A 52 -10.449 10.438 -0.124 1.00 0.00 C ATOM 0 H ALA A 52 -8.291 10.413 1.072 1.00 0.00 H new ATOM 0 HA ALA A 52 -10.421 8.535 0.864 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -11.327 10.209 -0.728 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -10.757 10.968 0.777 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -9.767 11.065 -0.698 1.00 0.00 H new ATOM 820 N GLU A 53 -8.110 8.296 -1.302 1.00 0.00 N ATOM 821 CA GLU A 53 -7.626 7.536 -2.445 1.00 0.00 C ATOM 822 C GLU A 53 -7.921 6.056 -2.266 1.00 0.00 C ATOM 823 O GLU A 53 -8.416 5.396 -3.176 1.00 0.00 O ATOM 824 CB GLU A 53 -6.120 7.748 -2.613 1.00 0.00 C ATOM 825 CG GLU A 53 -5.738 9.128 -3.131 1.00 0.00 C ATOM 826 CD GLU A 53 -6.318 10.256 -2.299 1.00 0.00 C ATOM 827 OE1 GLU A 53 -6.102 10.259 -1.067 1.00 0.00 O ATOM 828 OE2 GLU A 53 -7.000 11.132 -2.871 1.00 0.00 O ATOM 0 H GLU A 53 -7.378 8.777 -0.779 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.141 7.889 -3.338 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.632 7.585 -1.652 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.733 6.995 -3.299 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.652 9.216 -3.146 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -6.080 9.231 -4.161 1.00 0.00 H new ATOM 835 N LEU A 54 -7.605 5.545 -1.086 1.00 0.00 N ATOM 836 CA LEU A 54 -7.810 4.145 -0.778 1.00 0.00 C ATOM 837 C LEU A 54 -9.202 3.931 -0.208 1.00 0.00 C ATOM 838 O LEU A 54 -9.876 2.956 -0.529 1.00 0.00 O ATOM 839 CB LEU A 54 -6.741 3.623 0.192 1.00 0.00 C ATOM 840 CG LEU A 54 -6.187 4.626 1.202 1.00 0.00 C ATOM 841 CD1 LEU A 54 -5.631 3.865 2.382 1.00 0.00 C ATOM 842 CD2 LEU A 54 -5.084 5.476 0.577 1.00 0.00 C ATOM 0 H LEU A 54 -7.202 6.088 -0.322 1.00 0.00 H new ATOM 0 HA LEU A 54 -7.719 3.578 -1.705 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -7.162 2.782 0.743 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -5.908 3.235 -0.395 1.00 0.00 H new ATOM 0 HG LEU A 54 -6.989 5.291 1.521 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -5.231 4.568 3.113 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -6.425 3.276 2.842 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -4.835 3.201 2.044 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -4.706 6.182 1.316 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.272 4.830 0.244 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -5.486 6.023 -0.276 1.00 0.00 H new ATOM 854 N ARG A 55 -9.625 4.859 0.639 1.00 0.00 N ATOM 855 CA ARG A 55 -10.935 4.783 1.262 1.00 0.00 C ATOM 856 C ARG A 55 -12.038 4.818 0.212 1.00 0.00 C ATOM 857 O ARG A 55 -12.850 3.898 0.126 1.00 0.00 O ATOM 858 CB ARG A 55 -11.093 5.940 2.252 1.00 0.00 C ATOM 859 CG ARG A 55 -12.533 6.265 2.579 1.00 0.00 C ATOM 860 CD ARG A 55 -13.218 5.098 3.262 1.00 0.00 C ATOM 861 NE ARG A 55 -14.664 5.292 3.352 1.00 0.00 N ATOM 862 CZ ARG A 55 -15.420 4.847 4.355 1.00 0.00 C ATOM 863 NH1 ARG A 55 -14.867 4.211 5.380 1.00 0.00 N ATOM 864 NH2 ARG A 55 -16.732 5.042 4.330 1.00 0.00 N ATOM 0 H ARG A 55 -9.076 5.675 0.910 1.00 0.00 H new ATOM 0 HA ARG A 55 -11.020 3.838 1.798 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -10.567 5.693 3.174 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -10.614 6.828 1.840 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -12.573 7.142 3.225 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -13.068 6.519 1.664 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.008 4.181 2.711 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.806 4.970 4.263 1.00 0.00 H new ATOM 0 HE ARG A 55 -15.124 5.801 2.598 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.858 4.061 5.403 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -15.451 3.873 6.145 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -17.160 5.532 3.544 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -17.313 4.702 5.097 1.00 0.00 H new ATOM 980 N VAL A 63 -10.789 -0.429 5.590 1.00 0.00 N ATOM 981 CA VAL A 63 -9.464 -0.035 5.125 1.00 0.00 C ATOM 982 C VAL A 63 -8.377 -0.599 6.034 1.00 0.00 C ATOM 983 O VAL A 63 -8.199 -0.140 7.165 1.00 0.00 O ATOM 984 CB VAL A 63 -9.308 1.501 5.077 1.00 0.00 C ATOM 985 CG1 VAL A 63 -7.960 1.880 4.486 1.00 0.00 C ATOM 986 CG2 VAL A 63 -10.441 2.144 4.290 1.00 0.00 C ATOM 0 HA VAL A 63 -9.356 -0.439 4.118 1.00 0.00 H new ATOM 0 HB VAL A 63 -9.356 1.878 6.099 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -7.867 2.966 4.460 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.163 1.462 5.101 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.883 1.484 3.473 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -10.305 3.225 4.273 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -10.437 1.762 3.269 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -11.394 1.906 4.763 1.00 0.00 H new ATOM 996 N ASN A 64 -7.664 -1.601 5.552 1.00 0.00 N ATOM 997 CA ASN A 64 -6.557 -2.179 6.297 1.00 0.00 C ATOM 998 C ASN A 64 -5.241 -1.935 5.570 1.00 0.00 C ATOM 999 O ASN A 64 -4.975 -2.544 4.537 1.00 0.00 O ATOM 1000 CB ASN A 64 -6.781 -3.673 6.473 1.00 0.00 C ATOM 1001 CG ASN A 64 -5.722 -4.341 7.334 1.00 0.00 C ATOM 1002 OD1 ASN A 64 -5.178 -3.617 8.303 1.00 0.00 O flip ATOM 1003 ND2 ASN A 64 -5.401 -5.510 7.133 1.00 0.00 N flip ATOM 0 H ASN A 64 -7.832 -2.034 4.644 1.00 0.00 H new ATOM 0 HA ASN A 64 -6.507 -1.703 7.276 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -7.761 -3.836 6.922 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -6.796 -4.149 5.493 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -5.840 -6.037 6.378 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -4.695 -5.953 7.721 1.00 0.00 H new ATOM 1010 N LEU A 65 -4.424 -1.046 6.112 1.00 0.00 N ATOM 1011 CA LEU A 65 -3.160 -0.678 5.486 1.00 0.00 C ATOM 1012 C LEU A 65 -1.976 -1.285 6.237 1.00 0.00 C ATOM 1013 O LEU A 65 -1.888 -1.190 7.462 1.00 0.00 O ATOM 1014 CB LEU A 65 -3.027 0.852 5.420 1.00 0.00 C ATOM 1015 CG LEU A 65 -1.611 1.387 5.233 1.00 0.00 C ATOM 1016 CD1 LEU A 65 -1.431 1.900 3.819 1.00 0.00 C ATOM 1017 CD2 LEU A 65 -1.323 2.483 6.244 1.00 0.00 C ATOM 0 H LEU A 65 -4.614 -0.562 6.990 1.00 0.00 H new ATOM 0 HA LEU A 65 -3.153 -1.077 4.472 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -3.644 1.217 4.599 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -3.436 1.273 6.338 1.00 0.00 H new ATOM 0 HG LEU A 65 -0.902 0.576 5.399 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -0.417 2.280 3.696 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -1.602 1.088 3.113 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -2.144 2.702 3.629 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -0.309 2.855 6.098 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -2.032 3.299 6.107 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -1.421 2.082 7.253 1.00 0.00 H new ATOM 1029 N ASP A 66 -1.077 -1.907 5.486 1.00 0.00 N ATOM 1030 CA ASP A 66 0.135 -2.505 6.039 1.00 0.00 C ATOM 1031 C ASP A 66 1.353 -1.819 5.440 1.00 0.00 C ATOM 1032 O ASP A 66 1.334 -1.447 4.272 1.00 0.00 O ATOM 1033 CB ASP A 66 0.192 -4.008 5.737 1.00 0.00 C ATOM 1034 CG ASP A 66 -0.748 -4.826 6.602 1.00 0.00 C ATOM 1035 OD1 ASP A 66 -0.398 -5.093 7.772 1.00 0.00 O ATOM 1036 OD2 ASP A 66 -1.826 -5.234 6.114 1.00 0.00 O ATOM 0 H ASP A 66 -1.166 -2.012 4.475 1.00 0.00 H new ATOM 0 HA ASP A 66 0.126 -2.372 7.121 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -0.055 -4.171 4.688 1.00 0.00 H new ATOM 0 HB3 ASP A 66 1.212 -4.363 5.883 1.00 0.00 H new ATOM 1041 N MET A 67 2.404 -1.645 6.231 1.00 0.00 N ATOM 1042 CA MET A 67 3.604 -0.960 5.753 1.00 0.00 C ATOM 1043 C MET A 67 4.772 -1.925 5.569 1.00 0.00 C ATOM 1044 O MET A 67 5.047 -2.759 6.433 1.00 0.00 O ATOM 1045 CB MET A 67 4.022 0.162 6.708 1.00 0.00 C ATOM 1046 CG MET A 67 3.095 1.368 6.693 1.00 0.00 C ATOM 1047 SD MET A 67 3.716 2.730 7.703 1.00 0.00 S ATOM 1048 CE MET A 67 2.414 3.941 7.483 1.00 0.00 C ATOM 0 H MET A 67 2.453 -1.965 7.198 1.00 0.00 H new ATOM 0 HA MET A 67 3.350 -0.530 4.784 1.00 0.00 H new ATOM 0 HB2 MET A 67 4.066 -0.236 7.722 1.00 0.00 H new ATOM 0 HB3 MET A 67 5.029 0.488 6.449 1.00 0.00 H new ATOM 0 HG2 MET A 67 2.966 1.711 5.666 1.00 0.00 H new ATOM 0 HG3 MET A 67 2.111 1.070 7.055 1.00 0.00 H new ATOM 0 HE1 MET A 67 2.827 4.944 7.593 1.00 0.00 H new ATOM 0 HE2 MET A 67 1.982 3.834 6.488 1.00 0.00 H new ATOM 0 HE3 MET A 67 1.640 3.783 8.234 1.00 0.00 H new ATOM 1058 N GLU A 68 5.446 -1.795 4.434 1.00 0.00 N ATOM 1059 CA GLU A 68 6.652 -2.561 4.138 1.00 0.00 C ATOM 1060 C GLU A 68 7.842 -1.631 3.945 1.00 0.00 C ATOM 1061 O GLU A 68 7.677 -0.473 3.560 1.00 0.00 O ATOM 1062 CB GLU A 68 6.484 -3.369 2.857 1.00 0.00 C ATOM 1063 CG GLU A 68 5.514 -4.525 2.947 1.00 0.00 C ATOM 1064 CD GLU A 68 5.413 -5.245 1.625 1.00 0.00 C ATOM 1065 OE1 GLU A 68 6.462 -5.664 1.090 1.00 0.00 O ATOM 1066 OE2 GLU A 68 4.304 -5.354 1.078 1.00 0.00 O ATOM 0 H GLU A 68 5.172 -1.154 3.690 1.00 0.00 H new ATOM 0 HA GLU A 68 6.823 -3.229 4.982 1.00 0.00 H new ATOM 0 HB2 GLU A 68 6.152 -2.698 2.064 1.00 0.00 H new ATOM 0 HB3 GLU A 68 7.459 -3.756 2.560 1.00 0.00 H new ATOM 0 HG2 GLU A 68 5.841 -5.220 3.721 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.531 -4.158 3.242 1.00 0.00 H new ATOM 1073 N ASP A 69 9.036 -2.151 4.166 1.00 0.00 N ATOM 1074 CA ASP A 69 10.259 -1.387 3.958 1.00 0.00 C ATOM 1075 C ASP A 69 11.078 -2.020 2.835 1.00 0.00 C ATOM 1076 O ASP A 69 11.506 -3.169 2.937 1.00 0.00 O ATOM 1077 CB ASP A 69 11.078 -1.343 5.251 1.00 0.00 C ATOM 1078 CG ASP A 69 12.329 -0.489 5.142 1.00 0.00 C ATOM 1079 OD1 ASP A 69 13.319 -0.946 4.538 1.00 0.00 O ATOM 1080 OD2 ASP A 69 12.339 0.631 5.693 1.00 0.00 O ATOM 0 H ASP A 69 9.188 -3.106 4.492 1.00 0.00 H new ATOM 0 HA ASP A 69 9.999 -0.367 3.676 1.00 0.00 H new ATOM 0 HB2 ASP A 69 10.452 -0.957 6.056 1.00 0.00 H new ATOM 0 HB3 ASP A 69 11.363 -2.358 5.527 1.00 0.00 H new ATOM 1085 N HIS A 70 11.261 -1.284 1.747 1.00 0.00 N ATOM 1086 CA HIS A 70 12.050 -1.772 0.616 1.00 0.00 C ATOM 1087 C HIS A 70 13.096 -0.736 0.231 1.00 0.00 C ATOM 1088 O HIS A 70 14.284 -1.031 0.150 1.00 0.00 O ATOM 1089 CB HIS A 70 11.156 -2.077 -0.595 1.00 0.00 C ATOM 1090 CG HIS A 70 10.210 -3.231 -0.403 1.00 0.00 C ATOM 1091 ND1 HIS A 70 10.471 -4.507 -0.854 1.00 0.00 N ATOM 1092 CD2 HIS A 70 8.981 -3.287 0.164 1.00 0.00 C ATOM 1093 CE1 HIS A 70 9.455 -5.294 -0.570 1.00 0.00 C ATOM 1094 NE2 HIS A 70 8.535 -4.582 0.050 1.00 0.00 N ATOM 0 H HIS A 70 10.876 -0.348 1.620 1.00 0.00 H new ATOM 0 HA HIS A 70 12.542 -2.696 0.920 1.00 0.00 H new ATOM 0 HB2 HIS A 70 10.576 -1.186 -0.835 1.00 0.00 H new ATOM 0 HB3 HIS A 70 11.792 -2.285 -1.456 1.00 0.00 H new ATOM 0 HD2 HIS A 70 8.450 -2.465 0.621 1.00 0.00 H new ATOM 0 HE1 HIS A 70 9.387 -6.346 -0.805 1.00 0.00 H new ATOM 0 HE2 HIS A 70 7.640 -4.934 0.389 1.00 0.00 H new ATOM 1103 N ARG A 71 12.611 0.479 -0.003 1.00 0.00 N ATOM 1104 CA ARG A 71 13.431 1.656 -0.283 1.00 0.00 C ATOM 1105 C ARG A 71 14.443 1.455 -1.407 1.00 0.00 C ATOM 1106 O ARG A 71 14.142 1.761 -2.562 1.00 0.00 O ATOM 1107 CB ARG A 71 14.076 2.169 1.005 1.00 0.00 C ATOM 1108 CG ARG A 71 13.039 2.778 1.936 1.00 0.00 C ATOM 1109 CD ARG A 71 13.633 3.316 3.223 1.00 0.00 C ATOM 1110 NE ARG A 71 14.677 4.312 2.991 1.00 0.00 N ATOM 1111 CZ ARG A 71 15.128 5.140 3.932 1.00 0.00 C ATOM 1112 NH1 ARG A 71 14.639 5.082 5.163 1.00 0.00 N ATOM 1113 NH2 ARG A 71 16.076 6.020 3.649 1.00 0.00 N ATOM 0 H ARG A 71 11.611 0.679 -0.004 1.00 0.00 H new ATOM 0 HA ARG A 71 12.760 2.426 -0.664 1.00 0.00 H new ATOM 0 HB2 ARG A 71 14.586 1.349 1.511 1.00 0.00 H new ATOM 0 HB3 ARG A 71 14.834 2.914 0.763 1.00 0.00 H new ATOM 0 HG2 ARG A 71 12.523 3.586 1.416 1.00 0.00 H new ATOM 0 HG3 ARG A 71 12.289 2.024 2.177 1.00 0.00 H new ATOM 0 HD2 ARG A 71 12.841 3.760 3.826 1.00 0.00 H new ATOM 0 HD3 ARG A 71 14.047 2.489 3.800 1.00 0.00 H new ATOM 0 HE ARG A 71 15.083 4.377 2.057 1.00 0.00 H new ATOM 0 HH11 ARG A 71 13.915 4.401 5.392 1.00 0.00 H new ATOM 0 HH12 ARG A 71 14.987 5.718 5.881 1.00 0.00 H new ATOM 0 HH21 ARG A 71 16.464 6.066 2.707 1.00 0.00 H new ATOM 0 HH22 ARG A 71 16.418 6.652 4.373 1.00 0.00 H new ATOM 1127 N ASP A 72 15.617 0.927 -1.092 1.00 0.00 N ATOM 1128 CA ASP A 72 16.683 0.786 -2.083 1.00 0.00 C ATOM 1129 C ASP A 72 16.366 -0.315 -3.092 1.00 0.00 C ATOM 1130 O ASP A 72 17.134 -0.564 -4.019 1.00 0.00 O ATOM 1131 CB ASP A 72 18.021 0.515 -1.397 1.00 0.00 C ATOM 1132 CG ASP A 72 18.531 1.728 -0.642 1.00 0.00 C ATOM 1133 OD1 ASP A 72 19.095 2.641 -1.283 1.00 0.00 O ATOM 1134 OD2 ASP A 72 18.366 1.784 0.592 1.00 0.00 O ATOM 0 H ASP A 72 15.859 0.589 -0.161 1.00 0.00 H new ATOM 0 HA ASP A 72 16.754 1.727 -2.629 1.00 0.00 H new ATOM 0 HB2 ASP A 72 17.911 -0.321 -0.707 1.00 0.00 H new ATOM 0 HB3 ASP A 72 18.757 0.217 -2.144 1.00 0.00 H new ATOM 1139 N GLU A 73 15.227 -0.964 -2.901 1.00 0.00 N ATOM 1140 CA GLU A 73 14.725 -1.958 -3.837 1.00 0.00 C ATOM 1141 C GLU A 73 14.065 -1.301 -5.050 1.00 0.00 C ATOM 1142 O GLU A 73 13.916 -1.926 -6.103 1.00 0.00 O ATOM 1143 CB GLU A 73 13.715 -2.854 -3.124 1.00 0.00 C ATOM 1144 CG GLU A 73 14.331 -4.082 -2.476 1.00 0.00 C ATOM 1145 CD GLU A 73 13.335 -4.851 -1.638 1.00 0.00 C ATOM 1146 OE1 GLU A 73 12.485 -5.563 -2.212 1.00 0.00 O ATOM 1147 OE2 GLU A 73 13.372 -4.728 -0.398 1.00 0.00 O ATOM 0 H GLU A 73 14.624 -0.816 -2.092 1.00 0.00 H new ATOM 0 HA GLU A 73 15.567 -2.550 -4.194 1.00 0.00 H new ATOM 0 HB2 GLU A 73 13.203 -2.270 -2.359 1.00 0.00 H new ATOM 0 HB3 GLU A 73 12.959 -3.174 -3.841 1.00 0.00 H new ATOM 0 HG2 GLU A 73 14.732 -4.736 -3.250 1.00 0.00 H new ATOM 0 HG3 GLU A 73 15.170 -3.777 -1.850 1.00 0.00 H new ATOM 1154 N ASP A 74 13.693 -0.030 -4.883 1.00 0.00 N ATOM 1155 CA ASP A 74 12.913 0.726 -5.872 1.00 0.00 C ATOM 1156 C ASP A 74 11.525 0.106 -6.034 1.00 0.00 C ATOM 1157 O ASP A 74 11.235 -0.932 -5.453 1.00 0.00 O ATOM 1158 CB ASP A 74 13.611 0.798 -7.231 1.00 0.00 C ATOM 1159 CG ASP A 74 13.156 1.987 -8.054 1.00 0.00 C ATOM 1160 OD1 ASP A 74 13.749 3.078 -7.924 1.00 0.00 O ATOM 1161 OD2 ASP A 74 12.200 1.836 -8.843 1.00 0.00 O ATOM 0 H ASP A 74 13.926 0.511 -4.050 1.00 0.00 H new ATOM 0 HA ASP A 74 12.820 1.745 -5.497 1.00 0.00 H new ATOM 0 HB2 ASP A 74 14.689 0.856 -7.080 1.00 0.00 H new ATOM 0 HB3 ASP A 74 13.416 -0.120 -7.785 1.00 0.00 H new ATOM 1166 N PHE A 75 10.699 0.708 -6.869 1.00 0.00 N ATOM 1167 CA PHE A 75 9.268 0.410 -6.877 1.00 0.00 C ATOM 1168 C PHE A 75 8.940 -0.881 -7.612 1.00 0.00 C ATOM 1169 O PHE A 75 9.497 -1.178 -8.670 1.00 0.00 O ATOM 1170 CB PHE A 75 8.475 1.572 -7.481 1.00 0.00 C ATOM 1171 CG PHE A 75 7.023 1.257 -7.748 1.00 0.00 C ATOM 1172 CD1 PHE A 75 6.126 1.086 -6.704 1.00 0.00 C ATOM 1173 CD2 PHE A 75 6.557 1.137 -9.046 1.00 0.00 C ATOM 1174 CE1 PHE A 75 4.797 0.803 -6.948 1.00 0.00 C ATOM 1175 CE2 PHE A 75 5.229 0.855 -9.295 1.00 0.00 C ATOM 1176 CZ PHE A 75 4.349 0.689 -8.247 1.00 0.00 C ATOM 0 H PHE A 75 10.989 1.407 -7.553 1.00 0.00 H new ATOM 0 HA PHE A 75 8.975 0.274 -5.836 1.00 0.00 H new ATOM 0 HB2 PHE A 75 8.532 2.426 -6.806 1.00 0.00 H new ATOM 0 HB3 PHE A 75 8.948 1.873 -8.416 1.00 0.00 H new ATOM 0 HD1 PHE A 75 6.472 1.176 -5.685 1.00 0.00 H new ATOM 0 HD2 PHE A 75 7.240 1.265 -9.873 1.00 0.00 H new ATOM 0 HE1 PHE A 75 4.111 0.671 -6.124 1.00 0.00 H new ATOM 0 HE2 PHE A 75 4.879 0.764 -10.313 1.00 0.00 H new ATOM 0 HZ PHE A 75 3.310 0.470 -8.443 1.00 0.00 H new ATOM 1186 N VAL A 76 8.010 -1.629 -7.028 1.00 0.00 N ATOM 1187 CA VAL A 76 7.514 -2.862 -7.606 1.00 0.00 C ATOM 1188 C VAL A 76 6.312 -3.372 -6.803 1.00 0.00 C ATOM 1189 O VAL A 76 6.446 -3.758 -5.639 1.00 0.00 O ATOM 1190 CB VAL A 76 8.629 -3.937 -7.671 1.00 0.00 C ATOM 1191 CG1 VAL A 76 9.243 -4.202 -6.299 1.00 0.00 C ATOM 1192 CG2 VAL A 76 8.106 -5.226 -8.288 1.00 0.00 C ATOM 0 H VAL A 76 7.580 -1.391 -6.134 1.00 0.00 H new ATOM 0 HA VAL A 76 7.192 -2.659 -8.627 1.00 0.00 H new ATOM 0 HB VAL A 76 9.419 -3.546 -8.311 1.00 0.00 H new ATOM 0 HG11 VAL A 76 10.020 -4.961 -6.389 1.00 0.00 H new ATOM 0 HG12 VAL A 76 9.679 -3.281 -5.911 1.00 0.00 H new ATOM 0 HG13 VAL A 76 8.470 -4.553 -5.616 1.00 0.00 H new ATOM 0 HG21 VAL A 76 8.907 -5.964 -8.322 1.00 0.00 H new ATOM 0 HG22 VAL A 76 7.284 -5.611 -7.685 1.00 0.00 H new ATOM 0 HG23 VAL A 76 7.752 -5.028 -9.300 1.00 0.00 H new