USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 374 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 49 ASN : amide:sc= 0.273 K(o=0.35,f=-0.19) USER MOD Set 1.2: A 52 GLN :FLIP amide:sc= 0.073 F(o=-2!,f=0.35) USER MOD Set 2.1: A 41 TYR OH : rot 120:sc= 0.278 USER MOD Set 2.2: A 45 LYS NZ :NH3+ -168:sc= 0.268 (180deg=-0.261) USER MOD Set 3.1: A 18 THR OG1 : rot -48:sc= 0.837 USER MOD Set 3.2: A 20 ASN : amide:sc= 0.21 X(o=1,f=0.61) USER MOD Single : A 29 CYS SG : rot 135:sc= 1.15 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 31 LYS NZ :NH3+ -157:sc= 0.793 (180deg=0.351) USER MOD Single : A 35 SER OG : rot 180:sc= -0.0918 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 172:sc= 0.153 USER MOD Single : A 48 LYS NZ :NH3+ -119:sc= 0.56 (180deg=0.114) USER MOD Single : A 51 ASN : amide:sc= -0.15 X(o=-0.15,f=0) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 59 GLN : amide:sc= -0.0571 K(o=-0.057,f=-2.6!) USER MOD Single : A 61 MET CE :methyl 155:sc=-0.00556 (180deg=-0.104) USER MOD ----------------------------------------------------------------- ATOM 284 N TRP A 17 6.791 8.460 0.193 1.00 64.23 N ATOM 285 CA TRP A 17 6.636 7.017 0.488 1.00 2.33 C ATOM 286 C TRP A 17 7.905 6.474 1.166 1.00 41.22 C ATOM 287 O TRP A 17 9.012 6.596 0.632 1.00 25.32 O ATOM 288 CB TRP A 17 6.314 6.224 -0.800 1.00 32.34 C ATOM 289 CG TRP A 17 4.910 6.448 -1.314 1.00 34.13 C ATOM 290 CD1 TRP A 17 4.513 7.205 -2.379 1.00 55.13 C ATOM 291 CD2 TRP A 17 3.712 5.897 -0.756 1.00 20.43 C ATOM 292 NE1 TRP A 17 3.153 7.122 -2.538 1.00 51.43 N ATOM 293 CE2 TRP A 17 2.638 6.329 -1.550 1.00 21.24 C ATOM 294 CE3 TRP A 17 3.458 5.060 0.332 1.00 35.50 C ATOM 295 CZ2 TRP A 17 1.328 5.952 -1.291 1.00 43.35 C ATOM 296 CZ3 TRP A 17 2.157 4.695 0.594 1.00 72.30 C ATOM 297 CH2 TRP A 17 1.105 5.134 -0.218 1.00 62.14 C ATOM 0 HA TRP A 17 5.798 6.891 1.174 1.00 2.33 H new ATOM 0 HB2 TRP A 17 7.025 6.505 -1.577 1.00 32.34 H new ATOM 0 HB3 TRP A 17 6.456 5.161 -0.607 1.00 32.34 H new ATOM 0 HD1 TRP A 17 5.174 7.785 -3.006 1.00 55.13 H new ATOM 0 HE1 TRP A 17 2.613 7.578 -3.274 1.00 51.43 H new ATOM 0 HE3 TRP A 17 4.266 4.706 0.955 1.00 35.50 H new ATOM 0 HZ2 TRP A 17 0.514 6.292 -1.914 1.00 43.35 H new ATOM 0 HZ3 TRP A 17 1.944 4.059 1.441 1.00 72.30 H new ATOM 0 HH2 TRP A 17 0.096 4.820 0.007 1.00 62.14 H new ATOM 308 N THR A 18 7.723 5.864 2.341 1.00 10.22 N ATOM 309 CA THR A 18 8.821 5.415 3.232 1.00 42.53 C ATOM 310 C THR A 18 8.586 3.962 3.689 1.00 43.13 C ATOM 311 O THR A 18 7.478 3.444 3.557 1.00 12.12 O ATOM 312 CB THR A 18 8.930 6.329 4.505 1.00 72.11 C ATOM 313 OG1 THR A 18 7.732 6.230 5.296 1.00 71.15 O ATOM 314 CG2 THR A 18 9.177 7.809 4.152 1.00 71.13 C ATOM 0 H THR A 18 6.796 5.660 2.715 1.00 10.22 H new ATOM 0 HA THR A 18 9.748 5.481 2.662 1.00 42.53 H new ATOM 0 HB THR A 18 9.789 5.971 5.072 1.00 72.11 H new ATOM 0 HG1 THR A 18 6.948 6.334 4.717 1.00 71.15 H new ATOM 0 HG21 THR A 18 9.244 8.395 5.068 1.00 71.13 H new ATOM 0 HG22 THR A 18 10.109 7.899 3.594 1.00 71.13 H new ATOM 0 HG23 THR A 18 8.353 8.180 3.543 1.00 71.13 H new ATOM 322 N ARG A 19 9.621 3.344 4.297 1.00 41.33 N ATOM 323 CA ARG A 19 9.575 1.931 4.778 1.00 24.32 C ATOM 324 C ARG A 19 8.414 1.664 5.779 1.00 11.45 C ATOM 325 O ARG A 19 7.985 0.514 5.944 1.00 32.53 O ATOM 326 CB ARG A 19 10.932 1.556 5.439 1.00 34.41 C ATOM 327 CG ARG A 19 11.278 2.354 6.722 1.00 21.22 C ATOM 328 CD ARG A 19 12.622 1.927 7.332 1.00 3.30 C ATOM 329 NE ARG A 19 12.643 0.492 7.664 1.00 32.21 N ATOM 330 CZ ARG A 19 13.696 -0.192 8.049 1.00 21.32 C ATOM 331 NH1 ARG A 19 14.860 0.366 8.186 1.00 52.21 N ATOM 332 NH2 ARG A 19 13.578 -1.449 8.295 1.00 31.00 N ATOM 0 H ARG A 19 10.515 3.803 4.472 1.00 41.33 H new ATOM 0 HA ARG A 19 9.391 1.306 3.904 1.00 24.32 H new ATOM 0 HB2 ARG A 19 10.919 0.494 5.682 1.00 34.41 H new ATOM 0 HB3 ARG A 19 11.728 1.706 4.710 1.00 34.41 H new ATOM 0 HG2 ARG A 19 11.310 3.418 6.487 1.00 21.22 H new ATOM 0 HG3 ARG A 19 10.487 2.214 7.458 1.00 21.22 H new ATOM 0 HD2 ARG A 19 13.426 2.149 6.630 1.00 3.30 H new ATOM 0 HD3 ARG A 19 12.814 2.511 8.232 1.00 3.30 H new ATOM 0 HE ARG A 19 11.761 -0.015 7.588 1.00 32.21 H new ATOM 0 HH11 ARG A 19 14.974 1.361 7.993 1.00 52.21 H new ATOM 0 HH12 ARG A 19 15.660 -0.191 8.487 1.00 52.21 H new ATOM 0 HH21 ARG A 19 12.672 -1.906 8.191 1.00 31.00 H new ATOM 0 HH22 ARG A 19 14.390 -1.988 8.595 1.00 31.00 H new ATOM 346 N ASN A 20 7.932 2.737 6.439 1.00 52.31 N ATOM 347 CA ASN A 20 6.827 2.665 7.418 1.00 5.31 C ATOM 348 C ASN A 20 5.486 2.394 6.694 1.00 11.22 C ATOM 349 O ASN A 20 4.757 1.462 7.047 1.00 10.44 O ATOM 350 CB ASN A 20 6.729 3.977 8.240 1.00 33.32 C ATOM 351 CG ASN A 20 8.083 4.441 8.772 1.00 64.00 C ATOM 352 OD1 ASN A 20 8.523 4.042 9.843 1.00 64.13 O ATOM 353 ND2 ASN A 20 8.754 5.294 8.019 1.00 14.04 N ATOM 0 H ASN A 20 8.299 3.680 6.308 1.00 52.31 H new ATOM 0 HA ASN A 20 7.035 1.843 8.104 1.00 5.31 H new ATOM 0 HB2 ASN A 20 6.300 4.761 7.616 1.00 33.32 H new ATOM 0 HB3 ASN A 20 6.047 3.827 9.077 1.00 33.32 H new ATOM 0 HD21 ASN A 20 9.664 5.638 8.325 1.00 14.04 H new ATOM 0 HD22 ASN A 20 8.362 5.609 7.131 1.00 14.04 H new ATOM 360 N ASP A 21 5.217 3.195 5.644 1.00 64.25 N ATOM 361 CA ASP A 21 3.949 3.135 4.875 1.00 62.04 C ATOM 362 C ASP A 21 3.916 1.859 4.004 1.00 74.02 C ATOM 363 O ASP A 21 2.885 1.192 3.893 1.00 1.43 O ATOM 364 CB ASP A 21 3.767 4.400 3.974 1.00 33.44 C ATOM 365 CG ASP A 21 4.413 5.682 4.532 1.00 33.14 C ATOM 366 OD1 ASP A 21 4.200 6.016 5.720 1.00 31.30 O ATOM 367 OD2 ASP A 21 5.139 6.364 3.780 1.00 15.12 O ATOM 0 H ASP A 21 5.868 3.902 5.302 1.00 64.25 H new ATOM 0 HA ASP A 21 3.126 3.108 5.589 1.00 62.04 H new ATOM 0 HB2 ASP A 21 4.190 4.194 2.991 1.00 33.44 H new ATOM 0 HB3 ASP A 21 2.701 4.578 3.831 1.00 33.44 H new ATOM 372 N ASP A 22 5.078 1.562 3.388 1.00 53.31 N ATOM 373 CA ASP A 22 5.340 0.313 2.639 1.00 43.04 C ATOM 374 C ASP A 22 4.982 -0.950 3.477 1.00 72.44 C ATOM 375 O ASP A 22 4.355 -1.889 2.972 1.00 62.23 O ATOM 376 CB ASP A 22 6.841 0.265 2.219 1.00 60.11 C ATOM 377 CG ASP A 22 7.230 1.216 1.060 1.00 53.34 C ATOM 378 OD1 ASP A 22 6.715 2.352 0.983 1.00 74.54 O ATOM 379 OD2 ASP A 22 8.080 0.822 0.226 1.00 55.40 O ATOM 0 H ASP A 22 5.878 2.195 3.397 1.00 53.31 H new ATOM 0 HA ASP A 22 4.705 0.310 1.753 1.00 43.04 H new ATOM 0 HB2 ASP A 22 7.453 0.507 3.088 1.00 60.11 H new ATOM 0 HB3 ASP A 22 7.089 -0.756 1.929 1.00 60.11 H new ATOM 384 N ARG A 23 5.397 -0.945 4.761 1.00 71.45 N ATOM 385 CA ARG A 23 5.067 -2.020 5.735 1.00 11.53 C ATOM 386 C ARG A 23 3.534 -2.152 5.941 1.00 64.45 C ATOM 387 O ARG A 23 2.992 -3.264 5.936 1.00 74.24 O ATOM 388 CB ARG A 23 5.754 -1.731 7.097 1.00 64.42 C ATOM 389 CG ARG A 23 5.470 -2.772 8.211 1.00 35.42 C ATOM 390 CD ARG A 23 6.033 -2.339 9.577 1.00 45.53 C ATOM 391 NE ARG A 23 5.408 -1.093 10.070 1.00 74.20 N ATOM 392 CZ ARG A 23 5.873 -0.339 11.047 1.00 15.04 C ATOM 393 NH1 ARG A 23 7.014 -0.589 11.613 1.00 33.01 N ATOM 394 NH2 ARG A 23 5.187 0.677 11.449 1.00 14.43 N ATOM 0 H ARG A 23 5.970 -0.199 5.156 1.00 71.45 H new ATOM 0 HA ARG A 23 5.436 -2.962 5.329 1.00 11.53 H new ATOM 0 HB2 ARG A 23 6.831 -1.676 6.939 1.00 64.42 H new ATOM 0 HB3 ARG A 23 5.433 -0.750 7.447 1.00 64.42 H new ATOM 0 HG2 ARG A 23 4.394 -2.924 8.296 1.00 35.42 H new ATOM 0 HG3 ARG A 23 5.906 -3.730 7.929 1.00 35.42 H new ATOM 0 HD2 ARG A 23 5.872 -3.136 10.303 1.00 45.53 H new ATOM 0 HD3 ARG A 23 7.110 -2.195 9.495 1.00 45.53 H new ATOM 0 HE ARG A 23 4.545 -0.792 9.617 1.00 74.20 H new ATOM 0 HH11 ARG A 23 7.573 -1.384 11.304 1.00 33.01 H new ATOM 0 HH12 ARG A 23 7.351 0.010 12.367 1.00 33.01 H new ATOM 0 HH21 ARG A 23 4.291 0.893 11.012 1.00 14.43 H new ATOM 0 HH22 ARG A 23 5.541 1.264 12.204 1.00 14.43 H new ATOM 408 N VAL A 24 2.856 -0.999 6.120 1.00 35.34 N ATOM 409 CA VAL A 24 1.388 -0.935 6.342 1.00 41.51 C ATOM 410 C VAL A 24 0.604 -1.478 5.112 1.00 5.34 C ATOM 411 O VAL A 24 -0.414 -2.156 5.271 1.00 40.22 O ATOM 412 CB VAL A 24 0.931 0.538 6.689 1.00 71.22 C ATOM 413 CG1 VAL A 24 -0.593 0.630 6.943 1.00 74.51 C ATOM 414 CG2 VAL A 24 1.711 1.093 7.907 1.00 4.53 C ATOM 0 H VAL A 24 3.307 -0.084 6.115 1.00 35.34 H new ATOM 0 HA VAL A 24 1.157 -1.574 7.194 1.00 41.51 H new ATOM 0 HB VAL A 24 1.160 1.151 5.817 1.00 71.22 H new ATOM 0 HG11 VAL A 24 -0.861 1.660 7.178 1.00 74.51 H new ATOM 0 HG12 VAL A 24 -1.131 0.309 6.051 1.00 74.51 H new ATOM 0 HG13 VAL A 24 -0.862 -0.015 7.780 1.00 74.51 H new ATOM 0 HG21 VAL A 24 1.376 2.108 8.122 1.00 4.53 H new ATOM 0 HG22 VAL A 24 1.530 0.459 8.775 1.00 4.53 H new ATOM 0 HG23 VAL A 24 2.777 1.104 7.682 1.00 4.53 H new ATOM 424 N ILE A 25 1.111 -1.202 3.892 1.00 73.13 N ATOM 425 CA ILE A 25 0.521 -1.734 2.635 1.00 24.31 C ATOM 426 C ILE A 25 0.627 -3.278 2.586 1.00 21.53 C ATOM 427 O ILE A 25 -0.371 -3.960 2.350 1.00 30.03 O ATOM 428 CB ILE A 25 1.185 -1.099 1.353 1.00 71.22 C ATOM 429 CG1 ILE A 25 0.944 0.447 1.323 1.00 31.23 C ATOM 430 CG2 ILE A 25 0.668 -1.760 0.038 1.00 24.12 C ATOM 431 CD1 ILE A 25 1.642 1.177 0.187 1.00 70.10 C ATOM 0 H ILE A 25 1.930 -0.612 3.746 1.00 73.13 H new ATOM 0 HA ILE A 25 -0.532 -1.453 2.634 1.00 24.31 H new ATOM 0 HB ILE A 25 2.257 -1.290 1.411 1.00 71.22 H new ATOM 0 HG12 ILE A 25 -0.128 0.633 1.252 1.00 31.23 H new ATOM 0 HG13 ILE A 25 1.279 0.872 2.269 1.00 31.23 H new ATOM 0 HG21 ILE A 25 1.152 -1.292 -0.819 1.00 24.12 H new ATOM 0 HG22 ILE A 25 0.902 -2.825 0.050 1.00 24.12 H new ATOM 0 HG23 ILE A 25 -0.411 -1.626 -0.037 1.00 24.12 H new ATOM 0 HD11 ILE A 25 1.418 2.242 0.247 1.00 70.10 H new ATOM 0 HD12 ILE A 25 2.719 1.028 0.266 1.00 70.10 H new ATOM 0 HD13 ILE A 25 1.291 0.785 -0.768 1.00 70.10 H new ATOM 443 N LEU A 26 1.840 -3.805 2.843 1.00 22.34 N ATOM 444 CA LEU A 26 2.099 -5.272 2.911 1.00 14.31 C ATOM 445 C LEU A 26 1.239 -5.964 4.007 1.00 13.12 C ATOM 446 O LEU A 26 0.824 -7.119 3.847 1.00 44.21 O ATOM 447 CB LEU A 26 3.613 -5.536 3.166 1.00 63.34 C ATOM 448 CG LEU A 26 4.588 -5.109 2.019 1.00 24.30 C ATOM 449 CD1 LEU A 26 6.064 -5.310 2.427 1.00 53.40 C ATOM 450 CD2 LEU A 26 4.263 -5.856 0.708 1.00 2.33 C ATOM 0 H LEU A 26 2.670 -3.236 3.010 1.00 22.34 H new ATOM 0 HA LEU A 26 1.813 -5.703 1.952 1.00 14.31 H new ATOM 0 HB2 LEU A 26 3.904 -5.012 4.077 1.00 63.34 H new ATOM 0 HB3 LEU A 26 3.749 -6.601 3.353 1.00 63.34 H new ATOM 0 HG LEU A 26 4.441 -4.044 1.841 1.00 24.30 H new ATOM 0 HD11 LEU A 26 6.713 -5.003 1.607 1.00 53.40 H new ATOM 0 HD12 LEU A 26 6.283 -4.707 3.308 1.00 53.40 H new ATOM 0 HD13 LEU A 26 6.239 -6.362 2.654 1.00 53.40 H new ATOM 0 HD21 LEU A 26 4.956 -5.540 -0.072 1.00 2.33 H new ATOM 0 HD22 LEU A 26 4.361 -6.930 0.867 1.00 2.33 H new ATOM 0 HD23 LEU A 26 3.242 -5.626 0.402 1.00 2.33 H new ATOM 462 N LEU A 27 0.972 -5.233 5.107 1.00 41.23 N ATOM 463 CA LEU A 27 0.158 -5.731 6.239 1.00 53.41 C ATOM 464 C LEU A 27 -1.326 -5.879 5.828 1.00 44.52 C ATOM 465 O LEU A 27 -1.874 -6.978 5.876 1.00 52.03 O ATOM 466 CB LEU A 27 0.309 -4.779 7.460 1.00 52.55 C ATOM 467 CG LEU A 27 -0.465 -5.169 8.767 1.00 13.41 C ATOM 468 CD1 LEU A 27 -0.088 -6.586 9.255 1.00 44.24 C ATOM 469 CD2 LEU A 27 -0.237 -4.117 9.878 1.00 64.34 C ATOM 0 H LEU A 27 1.313 -4.281 5.238 1.00 41.23 H new ATOM 0 HA LEU A 27 0.520 -6.719 6.523 1.00 53.41 H new ATOM 0 HB2 LEU A 27 1.369 -4.706 7.703 1.00 52.55 H new ATOM 0 HB3 LEU A 27 -0.018 -3.784 7.157 1.00 52.55 H new ATOM 0 HG LEU A 27 -1.528 -5.183 8.526 1.00 13.41 H new ATOM 0 HD11 LEU A 27 -0.645 -6.819 10.162 1.00 44.24 H new ATOM 0 HD12 LEU A 27 -0.333 -7.314 8.482 1.00 44.24 H new ATOM 0 HD13 LEU A 27 0.981 -6.626 9.465 1.00 44.24 H new ATOM 0 HD21 LEU A 27 -0.784 -4.410 10.774 1.00 64.34 H new ATOM 0 HD22 LEU A 27 0.827 -4.054 10.107 1.00 64.34 H new ATOM 0 HD23 LEU A 27 -0.593 -3.145 9.537 1.00 64.34 H new ATOM 481 N GLU A 28 -1.942 -4.771 5.379 1.00 20.22 N ATOM 482 CA GLU A 28 -3.376 -4.729 4.986 1.00 63.53 C ATOM 483 C GLU A 28 -3.667 -5.549 3.698 1.00 42.23 C ATOM 484 O GLU A 28 -4.805 -5.973 3.470 1.00 34.13 O ATOM 485 CB GLU A 28 -3.836 -3.261 4.800 1.00 71.10 C ATOM 486 CG GLU A 28 -3.694 -2.370 6.055 1.00 25.43 C ATOM 487 CD GLU A 28 -4.518 -2.840 7.270 1.00 65.42 C ATOM 488 OE1 GLU A 28 -5.729 -3.143 7.109 1.00 33.52 O ATOM 489 OE2 GLU A 28 -3.967 -2.884 8.395 1.00 71.34 O ATOM 0 H GLU A 28 -1.466 -3.875 5.276 1.00 20.22 H new ATOM 0 HA GLU A 28 -3.943 -5.191 5.794 1.00 63.53 H new ATOM 0 HB2 GLU A 28 -3.260 -2.815 3.989 1.00 71.10 H new ATOM 0 HB3 GLU A 28 -4.880 -3.260 4.488 1.00 71.10 H new ATOM 0 HG2 GLU A 28 -2.642 -2.329 6.339 1.00 25.43 H new ATOM 0 HG3 GLU A 28 -3.995 -1.354 5.799 1.00 25.43 H new ATOM 496 N CYS A 29 -2.633 -5.761 2.869 1.00 42.04 N ATOM 497 CA CYS A 29 -2.720 -6.630 1.661 1.00 2.31 C ATOM 498 C CYS A 29 -2.896 -8.121 2.032 1.00 20.51 C ATOM 499 O CYS A 29 -3.446 -8.903 1.255 1.00 33.22 O ATOM 500 CB CYS A 29 -1.473 -6.466 0.769 1.00 25.45 C ATOM 501 SG CYS A 29 -1.512 -7.478 -0.723 1.00 60.02 S ATOM 0 H CYS A 29 -1.713 -5.342 3.007 1.00 42.04 H new ATOM 0 HA CYS A 29 -3.603 -6.308 1.108 1.00 2.31 H new ATOM 0 HB2 CYS A 29 -1.376 -5.418 0.484 1.00 25.45 H new ATOM 0 HB3 CYS A 29 -0.586 -6.723 1.348 1.00 25.45 H new ATOM 0 HG CYS A 29 -1.140 -6.762 -1.743 1.00 60.02 H new ATOM 507 N GLN A 30 -2.369 -8.519 3.200 1.00 60.23 N ATOM 508 CA GLN A 30 -2.519 -9.900 3.733 1.00 3.14 C ATOM 509 C GLN A 30 -3.563 -9.971 4.882 1.00 62.33 C ATOM 510 O GLN A 30 -4.015 -11.060 5.246 1.00 4.02 O ATOM 511 CB GLN A 30 -1.129 -10.424 4.187 1.00 14.12 C ATOM 512 CG GLN A 30 -0.118 -10.556 3.021 1.00 4.13 C ATOM 513 CD GLN A 30 1.282 -11.017 3.448 1.00 62.25 C ATOM 514 OE1 GLN A 30 1.747 -10.715 4.540 1.00 61.33 O ATOM 515 NE2 GLN A 30 1.965 -11.749 2.582 1.00 33.21 N ATOM 0 H GLN A 30 -1.828 -7.903 3.806 1.00 60.23 H new ATOM 0 HA GLN A 30 -2.901 -10.542 2.939 1.00 3.14 H new ATOM 0 HB2 GLN A 30 -0.721 -9.749 4.939 1.00 14.12 H new ATOM 0 HB3 GLN A 30 -1.252 -11.396 4.665 1.00 14.12 H new ATOM 0 HG2 GLN A 30 -0.513 -11.262 2.291 1.00 4.13 H new ATOM 0 HG3 GLN A 30 -0.033 -9.592 2.519 1.00 4.13 H new ATOM 0 HE21 GLN A 30 1.554 -11.986 1.679 1.00 33.21 H new ATOM 0 HE22 GLN A 30 2.902 -12.076 2.818 1.00 33.21 H new ATOM 524 N LYS A 31 -3.937 -8.805 5.441 1.00 14.21 N ATOM 525 CA LYS A 31 -4.970 -8.682 6.506 1.00 63.45 C ATOM 526 C LYS A 31 -6.391 -8.665 5.894 1.00 40.25 C ATOM 527 O LYS A 31 -7.281 -9.391 6.343 1.00 1.04 O ATOM 528 CB LYS A 31 -4.679 -7.402 7.342 1.00 55.22 C ATOM 529 CG LYS A 31 -5.760 -6.986 8.364 1.00 5.33 C ATOM 530 CD LYS A 31 -5.252 -5.885 9.329 1.00 64.45 C ATOM 531 CE LYS A 31 -6.374 -5.210 10.133 1.00 42.34 C ATOM 532 NZ LYS A 31 -7.282 -4.416 9.263 1.00 23.44 N ATOM 0 H LYS A 31 -3.532 -7.909 5.169 1.00 14.21 H new ATOM 0 HA LYS A 31 -4.927 -9.547 7.167 1.00 63.45 H new ATOM 0 HB2 LYS A 31 -3.742 -7.550 7.878 1.00 55.22 H new ATOM 0 HB3 LYS A 31 -4.524 -6.572 6.653 1.00 55.22 H new ATOM 0 HG2 LYS A 31 -6.641 -6.625 7.833 1.00 5.33 H new ATOM 0 HG3 LYS A 31 -6.070 -7.858 8.940 1.00 5.33 H new ATOM 0 HD2 LYS A 31 -4.533 -6.323 10.021 1.00 64.45 H new ATOM 0 HD3 LYS A 31 -4.720 -5.126 8.755 1.00 64.45 H new ATOM 0 HE2 LYS A 31 -6.950 -5.970 10.660 1.00 42.34 H new ATOM 0 HE3 LYS A 31 -5.937 -4.559 10.890 1.00 42.34 H new ATOM 0 HZ1 LYS A 31 -7.761 -3.689 9.832 1.00 23.44 H new ATOM 0 HZ2 LYS A 31 -6.729 -3.958 8.511 1.00 23.44 H new ATOM 0 HZ3 LYS A 31 -7.992 -5.045 8.837 1.00 23.44 H new ATOM 546 N ARG A 32 -6.584 -7.810 4.877 1.00 0.34 N ATOM 547 CA ARG A 32 -7.815 -7.775 4.057 1.00 52.32 C ATOM 548 C ARG A 32 -7.596 -8.539 2.724 1.00 23.30 C ATOM 549 O ARG A 32 -8.224 -9.575 2.464 1.00 24.44 O ATOM 550 CB ARG A 32 -8.224 -6.305 3.750 1.00 23.23 C ATOM 551 CG ARG A 32 -8.663 -5.467 4.972 1.00 4.34 C ATOM 552 CD ARG A 32 -9.104 -4.044 4.566 1.00 44.12 C ATOM 553 NE ARG A 32 -9.779 -3.319 5.659 1.00 14.43 N ATOM 554 CZ ARG A 32 -10.538 -2.251 5.509 1.00 14.52 C ATOM 555 NH1 ARG A 32 -10.729 -1.715 4.338 1.00 22.20 N ATOM 556 NH2 ARG A 32 -11.104 -1.719 6.538 1.00 14.54 N ATOM 0 H ARG A 32 -5.889 -7.118 4.596 1.00 0.34 H new ATOM 0 HA ARG A 32 -8.614 -8.257 4.621 1.00 52.32 H new ATOM 0 HB2 ARG A 32 -7.382 -5.804 3.272 1.00 23.23 H new ATOM 0 HB3 ARG A 32 -9.040 -6.317 3.027 1.00 23.23 H new ATOM 0 HG2 ARG A 32 -9.485 -5.970 5.481 1.00 4.34 H new ATOM 0 HG3 ARG A 32 -7.839 -5.403 5.683 1.00 4.34 H new ATOM 0 HD2 ARG A 32 -8.231 -3.476 4.245 1.00 44.12 H new ATOM 0 HD3 ARG A 32 -9.775 -4.107 3.710 1.00 44.12 H new ATOM 0 HE ARG A 32 -9.648 -3.672 6.607 1.00 14.43 H new ATOM 0 HH11 ARG A 32 -10.288 -2.121 3.513 1.00 22.20 H new ATOM 0 HH12 ARG A 32 -11.320 -0.889 4.246 1.00 22.20 H new ATOM 0 HH21 ARG A 32 -10.964 -2.124 7.464 1.00 14.54 H new ATOM 0 HH22 ARG A 32 -11.692 -0.893 6.427 1.00 14.54 H new ATOM 570 N GLY A 33 -6.673 -8.006 1.901 1.00 11.33 N ATOM 571 CA GLY A 33 -6.438 -8.495 0.533 1.00 73.31 C ATOM 572 C GLY A 33 -5.894 -7.388 -0.387 1.00 54.35 C ATOM 573 O GLY A 33 -5.823 -6.233 0.034 1.00 2.42 O ATOM 0 H GLY A 33 -6.072 -7.226 2.167 1.00 11.33 H new ATOM 0 HA2 GLY A 33 -5.731 -9.324 0.560 1.00 73.31 H new ATOM 0 HA3 GLY A 33 -7.369 -8.884 0.121 1.00 73.31 H new ATOM 577 N PRO A 34 -5.501 -7.692 -1.660 1.00 20.55 N ATOM 578 CA PRO A 34 -4.952 -6.674 -2.608 1.00 31.21 C ATOM 579 C PRO A 34 -6.046 -5.903 -3.410 1.00 12.24 C ATOM 580 O PRO A 34 -5.809 -5.486 -4.547 1.00 50.04 O ATOM 581 CB PRO A 34 -4.091 -7.559 -3.531 1.00 64.11 C ATOM 582 CG PRO A 34 -4.875 -8.835 -3.643 1.00 24.24 C ATOM 583 CD PRO A 34 -5.522 -9.051 -2.280 1.00 51.41 C ATOM 0 HA PRO A 34 -4.414 -5.872 -2.103 1.00 31.21 H new ATOM 0 HB2 PRO A 34 -3.943 -7.094 -4.506 1.00 64.11 H new ATOM 0 HB3 PRO A 34 -3.102 -7.734 -3.108 1.00 64.11 H new ATOM 0 HG2 PRO A 34 -5.630 -8.762 -4.426 1.00 24.24 H new ATOM 0 HG3 PRO A 34 -4.225 -9.671 -3.903 1.00 24.24 H new ATOM 0 HD2 PRO A 34 -6.539 -9.432 -2.375 1.00 51.41 H new ATOM 0 HD3 PRO A 34 -4.965 -9.773 -1.682 1.00 51.41 H new ATOM 591 N SER A 35 -7.231 -5.702 -2.802 1.00 14.25 N ATOM 592 CA SER A 35 -8.385 -5.024 -3.459 1.00 74.33 C ATOM 593 C SER A 35 -8.255 -3.480 -3.446 1.00 73.01 C ATOM 594 O SER A 35 -7.516 -2.913 -2.637 1.00 55.44 O ATOM 595 CB SER A 35 -9.717 -5.437 -2.784 1.00 24.50 C ATOM 596 OG SER A 35 -10.839 -4.770 -3.361 1.00 64.32 O ATOM 0 H SER A 35 -7.423 -6.000 -1.846 1.00 14.25 H new ATOM 0 HA SER A 35 -8.383 -5.348 -4.500 1.00 74.33 H new ATOM 0 HB2 SER A 35 -9.850 -6.515 -2.875 1.00 24.50 H new ATOM 0 HB3 SER A 35 -9.669 -5.210 -1.719 1.00 24.50 H new ATOM 0 HG SER A 35 -11.659 -5.059 -2.909 1.00 64.32 H new ATOM 602 N SER A 36 -9.020 -2.822 -4.340 1.00 73.41 N ATOM 603 CA SER A 36 -9.100 -1.342 -4.438 1.00 32.42 C ATOM 604 C SER A 36 -9.736 -0.713 -3.176 1.00 31.44 C ATOM 605 O SER A 36 -9.450 0.435 -2.829 1.00 1.14 O ATOM 606 CB SER A 36 -9.924 -0.948 -5.683 1.00 34.41 C ATOM 607 OG SER A 36 -11.240 -1.485 -5.620 1.00 23.34 O ATOM 0 H SER A 36 -9.606 -3.303 -5.022 1.00 73.41 H new ATOM 0 HA SER A 36 -8.083 -0.960 -4.524 1.00 32.42 H new ATOM 0 HB2 SER A 36 -9.975 0.138 -5.760 1.00 34.41 H new ATOM 0 HB3 SER A 36 -9.424 -1.308 -6.582 1.00 34.41 H new ATOM 0 HG SER A 36 -11.740 -1.219 -6.419 1.00 23.34 H new ATOM 613 N LYS A 37 -10.611 -1.488 -2.507 1.00 34.14 N ATOM 614 CA LYS A 37 -11.261 -1.078 -1.236 1.00 50.13 C ATOM 615 C LYS A 37 -10.292 -1.198 -0.030 1.00 2.21 C ATOM 616 O LYS A 37 -10.509 -0.576 1.019 1.00 72.31 O ATOM 617 CB LYS A 37 -12.552 -1.908 -1.009 1.00 72.34 C ATOM 618 CG LYS A 37 -13.627 -1.691 -2.103 1.00 43.45 C ATOM 619 CD LYS A 37 -14.925 -2.495 -1.850 1.00 24.42 C ATOM 620 CE LYS A 37 -15.987 -2.258 -2.942 1.00 60.40 C ATOM 621 NZ LYS A 37 -17.214 -3.068 -2.715 1.00 41.51 N ATOM 0 H LYS A 37 -10.890 -2.415 -2.827 1.00 34.14 H new ATOM 0 HA LYS A 37 -11.533 -0.026 -1.316 1.00 50.13 H new ATOM 0 HB2 LYS A 37 -12.292 -2.966 -0.971 1.00 72.34 H new ATOM 0 HB3 LYS A 37 -12.975 -1.649 -0.039 1.00 72.34 H new ATOM 0 HG2 LYS A 37 -13.870 -0.630 -2.159 1.00 43.45 H new ATOM 0 HG3 LYS A 37 -13.214 -1.975 -3.071 1.00 43.45 H new ATOM 0 HD2 LYS A 37 -14.687 -3.558 -1.803 1.00 24.42 H new ATOM 0 HD3 LYS A 37 -15.337 -2.218 -0.880 1.00 24.42 H new ATOM 0 HE2 LYS A 37 -16.251 -1.201 -2.967 1.00 60.40 H new ATOM 0 HE3 LYS A 37 -15.566 -2.505 -3.916 1.00 60.40 H new ATOM 0 HZ1 LYS A 37 -17.901 -2.877 -3.472 1.00 41.51 H new ATOM 0 HZ2 LYS A 37 -16.968 -4.079 -2.717 1.00 41.51 H new ATOM 0 HZ3 LYS A 37 -17.632 -2.815 -1.797 1.00 41.51 H new ATOM 635 N THR A 38 -9.211 -1.988 -0.198 1.00 34.42 N ATOM 636 CA THR A 38 -8.104 -2.061 0.786 1.00 1.35 C ATOM 637 C THR A 38 -7.140 -0.886 0.551 1.00 11.45 C ATOM 638 O THR A 38 -6.622 -0.292 1.493 1.00 23.54 O ATOM 639 CB THR A 38 -7.311 -3.407 0.690 1.00 41.31 C ATOM 640 OG1 THR A 38 -8.208 -4.521 0.837 1.00 62.11 O ATOM 641 CG2 THR A 38 -6.199 -3.502 1.758 1.00 62.34 C ATOM 0 H THR A 38 -9.079 -2.589 -1.011 1.00 34.42 H new ATOM 0 HA THR A 38 -8.543 -2.008 1.782 1.00 1.35 H new ATOM 0 HB THR A 38 -6.839 -3.434 -0.292 1.00 41.31 H new ATOM 0 HG1 THR A 38 -7.728 -5.354 0.647 1.00 62.11 H new ATOM 0 HG21 THR A 38 -5.675 -4.452 1.654 1.00 62.34 H new ATOM 0 HG22 THR A 38 -5.494 -2.682 1.623 1.00 62.34 H new ATOM 0 HG23 THR A 38 -6.643 -3.439 2.752 1.00 62.34 H new ATOM 649 N PHE A 39 -6.920 -0.561 -0.737 1.00 73.34 N ATOM 650 CA PHE A 39 -6.146 0.627 -1.157 1.00 1.42 C ATOM 651 C PHE A 39 -6.862 1.936 -0.730 1.00 34.14 C ATOM 652 O PHE A 39 -6.212 2.956 -0.493 1.00 1.33 O ATOM 653 CB PHE A 39 -5.918 0.604 -2.693 1.00 33.13 C ATOM 654 CG PHE A 39 -5.158 -0.618 -3.229 1.00 71.31 C ATOM 655 CD1 PHE A 39 -4.171 -1.251 -2.470 1.00 72.12 C ATOM 656 CD2 PHE A 39 -5.431 -1.130 -4.501 1.00 13.12 C ATOM 657 CE1 PHE A 39 -3.490 -2.348 -2.960 1.00 72.23 C ATOM 658 CE2 PHE A 39 -4.749 -2.229 -4.989 1.00 54.15 C ATOM 659 CZ PHE A 39 -3.781 -2.838 -4.217 1.00 54.10 C ATOM 0 H PHE A 39 -7.273 -1.114 -1.518 1.00 73.34 H new ATOM 0 HA PHE A 39 -5.177 0.598 -0.660 1.00 1.42 H new ATOM 0 HB2 PHE A 39 -6.888 0.653 -3.188 1.00 33.13 H new ATOM 0 HB3 PHE A 39 -5.371 1.503 -2.975 1.00 33.13 H new ATOM 0 HD1 PHE A 39 -3.937 -0.877 -1.484 1.00 72.12 H new ATOM 0 HD2 PHE A 39 -6.187 -0.659 -5.112 1.00 13.12 H new ATOM 0 HE1 PHE A 39 -2.729 -2.823 -2.359 1.00 72.23 H new ATOM 0 HE2 PHE A 39 -4.974 -2.611 -5.974 1.00 54.15 H new ATOM 0 HZ PHE A 39 -3.251 -3.699 -4.597 1.00 54.10 H new ATOM 669 N ALA A 40 -8.209 1.883 -0.647 1.00 23.41 N ATOM 670 CA ALA A 40 -9.044 2.991 -0.128 1.00 54.30 C ATOM 671 C ALA A 40 -8.880 3.158 1.407 1.00 72.10 C ATOM 672 O ALA A 40 -8.951 4.282 1.927 1.00 42.22 O ATOM 673 CB ALA A 40 -10.517 2.756 -0.493 1.00 51.32 C ATOM 0 H ALA A 40 -8.750 1.069 -0.938 1.00 23.41 H new ATOM 0 HA ALA A 40 -8.706 3.916 -0.595 1.00 54.30 H new ATOM 0 HB1 ALA A 40 -11.123 3.576 -0.107 1.00 51.32 H new ATOM 0 HB2 ALA A 40 -10.620 2.708 -1.577 1.00 51.32 H new ATOM 0 HB3 ALA A 40 -10.855 1.817 -0.054 1.00 51.32 H new ATOM 679 N TYR A 41 -8.693 2.027 2.126 1.00 25.12 N ATOM 680 CA TYR A 41 -8.330 2.053 3.566 1.00 65.14 C ATOM 681 C TYR A 41 -6.947 2.717 3.743 1.00 5.35 C ATOM 682 O TYR A 41 -6.804 3.686 4.480 1.00 35.25 O ATOM 683 CB TYR A 41 -8.316 0.621 4.169 1.00 2.41 C ATOM 684 CG TYR A 41 -7.916 0.576 5.662 1.00 11.45 C ATOM 685 CD1 TYR A 41 -8.840 0.871 6.665 1.00 72.42 C ATOM 686 CD2 TYR A 41 -6.605 0.272 6.058 1.00 61.42 C ATOM 687 CE1 TYR A 41 -8.478 0.863 8.000 1.00 63.42 C ATOM 688 CE2 TYR A 41 -6.244 0.262 7.392 1.00 61.41 C ATOM 689 CZ TYR A 41 -7.179 0.557 8.357 1.00 33.21 C ATOM 690 OH TYR A 41 -6.808 0.564 9.689 1.00 10.11 O ATOM 0 H TYR A 41 -8.786 1.089 1.737 1.00 25.12 H new ATOM 0 HA TYR A 41 -9.083 2.634 4.099 1.00 65.14 H new ATOM 0 HB2 TYR A 41 -9.306 0.179 4.054 1.00 2.41 H new ATOM 0 HB3 TYR A 41 -7.623 0.003 3.598 1.00 2.41 H new ATOM 0 HD1 TYR A 41 -9.858 1.110 6.394 1.00 72.42 H new ATOM 0 HD2 TYR A 41 -5.864 0.042 5.307 1.00 61.42 H new ATOM 0 HE1 TYR A 41 -9.209 1.095 8.761 1.00 63.42 H new ATOM 0 HE2 TYR A 41 -5.230 0.023 7.676 1.00 61.41 H new ATOM 0 HH TYR A 41 -6.489 -0.327 9.945 1.00 10.11 H new ATOM 700 N LEU A 42 -5.955 2.170 3.025 1.00 23.42 N ATOM 701 CA LEU A 42 -4.550 2.640 3.010 1.00 43.22 C ATOM 702 C LEU A 42 -4.408 4.108 2.531 1.00 25.12 C ATOM 703 O LEU A 42 -3.432 4.782 2.867 1.00 21.22 O ATOM 704 CB LEU A 42 -3.724 1.682 2.124 1.00 23.33 C ATOM 705 CG LEU A 42 -3.504 0.256 2.722 1.00 13.34 C ATOM 706 CD1 LEU A 42 -3.051 -0.764 1.651 1.00 54.14 C ATOM 707 CD2 LEU A 42 -2.497 0.325 3.885 1.00 24.30 C ATOM 0 H LEU A 42 -6.106 1.364 2.419 1.00 23.42 H new ATOM 0 HA LEU A 42 -4.173 2.629 4.033 1.00 43.22 H new ATOM 0 HB2 LEU A 42 -4.222 1.582 1.160 1.00 23.33 H new ATOM 0 HB3 LEU A 42 -2.751 2.135 1.935 1.00 23.33 H new ATOM 0 HG LEU A 42 -4.462 -0.099 3.102 1.00 13.34 H new ATOM 0 HD11 LEU A 42 -2.911 -1.740 2.115 1.00 54.14 H new ATOM 0 HD12 LEU A 42 -3.811 -0.837 0.874 1.00 54.14 H new ATOM 0 HD13 LEU A 42 -2.111 -0.434 1.209 1.00 54.14 H new ATOM 0 HD21 LEU A 42 -2.348 -0.673 4.297 1.00 24.30 H new ATOM 0 HD22 LEU A 42 -1.546 0.712 3.520 1.00 24.30 H new ATOM 0 HD23 LEU A 42 -2.883 0.985 4.662 1.00 24.30 H new ATOM 719 N ALA A 43 -5.383 4.583 1.741 1.00 12.34 N ATOM 720 CA ALA A 43 -5.470 6.003 1.343 1.00 53.12 C ATOM 721 C ALA A 43 -5.741 6.904 2.577 1.00 22.33 C ATOM 722 O ALA A 43 -4.974 7.824 2.874 1.00 13.42 O ATOM 723 CB ALA A 43 -6.565 6.182 0.282 1.00 14.13 C ATOM 0 H ALA A 43 -6.130 4.002 1.361 1.00 12.34 H new ATOM 0 HA ALA A 43 -4.516 6.307 0.913 1.00 53.12 H new ATOM 0 HB1 ALA A 43 -6.624 7.231 -0.007 1.00 14.13 H new ATOM 0 HB2 ALA A 43 -6.326 5.578 -0.593 1.00 14.13 H new ATOM 0 HB3 ALA A 43 -7.524 5.864 0.692 1.00 14.13 H new ATOM 729 N ALA A 44 -6.826 6.593 3.307 1.00 13.55 N ATOM 730 CA ALA A 44 -7.213 7.311 4.551 1.00 54.34 C ATOM 731 C ALA A 44 -6.199 7.071 5.705 1.00 22.31 C ATOM 732 O ALA A 44 -6.019 7.921 6.584 1.00 71.04 O ATOM 733 CB ALA A 44 -8.625 6.868 4.975 1.00 50.14 C ATOM 0 H ALA A 44 -7.465 5.838 3.058 1.00 13.55 H new ATOM 0 HA ALA A 44 -7.207 8.381 4.341 1.00 54.34 H new ATOM 0 HB1 ALA A 44 -8.912 7.392 5.887 1.00 50.14 H new ATOM 0 HB2 ALA A 44 -9.334 7.104 4.182 1.00 50.14 H new ATOM 0 HB3 ALA A 44 -8.630 5.793 5.157 1.00 50.14 H new ATOM 739 N LYS A 45 -5.543 5.903 5.668 1.00 70.24 N ATOM 740 CA LYS A 45 -4.598 5.437 6.708 1.00 72.32 C ATOM 741 C LYS A 45 -3.232 6.161 6.603 1.00 21.32 C ATOM 742 O LYS A 45 -2.612 6.488 7.621 1.00 50.43 O ATOM 743 CB LYS A 45 -4.411 3.901 6.548 1.00 50.25 C ATOM 744 CG LYS A 45 -3.571 3.184 7.627 1.00 23.30 C ATOM 745 CD LYS A 45 -4.180 3.310 9.041 1.00 30.51 C ATOM 746 CE LYS A 45 -3.494 2.385 10.059 1.00 22.30 C ATOM 747 NZ LYS A 45 -3.712 0.950 9.728 1.00 40.40 N ATOM 0 H LYS A 45 -5.652 5.238 4.902 1.00 70.24 H new ATOM 0 HA LYS A 45 -5.007 5.668 7.691 1.00 72.32 H new ATOM 0 HB2 LYS A 45 -5.398 3.440 6.524 1.00 50.25 H new ATOM 0 HB3 LYS A 45 -3.949 3.715 5.579 1.00 50.25 H new ATOM 0 HG2 LYS A 45 -3.480 2.129 7.368 1.00 23.30 H new ATOM 0 HG3 LYS A 45 -2.563 3.599 7.632 1.00 23.30 H new ATOM 0 HD2 LYS A 45 -4.097 4.343 9.379 1.00 30.51 H new ATOM 0 HD3 LYS A 45 -5.243 3.074 8.998 1.00 30.51 H new ATOM 0 HE2 LYS A 45 -2.425 2.596 10.081 1.00 22.30 H new ATOM 0 HE3 LYS A 45 -3.880 2.592 11.057 1.00 22.30 H new ATOM 0 HZ1 LYS A 45 -3.417 0.360 10.532 1.00 40.40 H new ATOM 0 HZ2 LYS A 45 -4.720 0.788 9.532 1.00 40.40 H new ATOM 0 HZ3 LYS A 45 -3.151 0.698 8.889 1.00 40.40 H new ATOM 761 N LEU A 46 -2.780 6.399 5.355 1.00 12.10 N ATOM 762 CA LEU A 46 -1.431 6.951 5.058 1.00 31.02 C ATOM 763 C LEU A 46 -1.495 8.385 4.457 1.00 11.11 C ATOM 764 O LEU A 46 -0.476 8.890 3.975 1.00 13.41 O ATOM 765 CB LEU A 46 -0.699 5.970 4.091 1.00 22.33 C ATOM 766 CG LEU A 46 -0.587 4.490 4.598 1.00 11.21 C ATOM 767 CD1 LEU A 46 0.003 3.559 3.518 1.00 51.34 C ATOM 768 CD2 LEU A 46 0.218 4.407 5.920 1.00 32.05 C ATOM 0 H LEU A 46 -3.336 6.216 4.520 1.00 12.10 H new ATOM 0 HA LEU A 46 -0.877 7.042 5.992 1.00 31.02 H new ATOM 0 HB2 LEU A 46 -1.222 5.971 3.135 1.00 22.33 H new ATOM 0 HB3 LEU A 46 0.305 6.350 3.905 1.00 22.33 H new ATOM 0 HG LEU A 46 -1.598 4.141 4.805 1.00 11.21 H new ATOM 0 HD11 LEU A 46 0.064 2.543 3.908 1.00 51.34 H new ATOM 0 HD12 LEU A 46 -0.639 3.572 2.637 1.00 51.34 H new ATOM 0 HD13 LEU A 46 1.000 3.904 3.246 1.00 51.34 H new ATOM 0 HD21 LEU A 46 0.278 3.368 6.245 1.00 32.05 H new ATOM 0 HD22 LEU A 46 1.224 4.795 5.759 1.00 32.05 H new ATOM 0 HD23 LEU A 46 -0.280 4.999 6.687 1.00 32.05 H new ATOM 780 N ASP A 47 -2.700 9.021 4.506 1.00 44.53 N ATOM 781 CA ASP A 47 -2.961 10.408 3.980 1.00 4.43 C ATOM 782 C ASP A 47 -2.780 10.509 2.434 1.00 12.43 C ATOM 783 O ASP A 47 -2.593 11.601 1.884 1.00 44.43 O ATOM 784 CB ASP A 47 -2.073 11.466 4.702 1.00 52.22 C ATOM 785 CG ASP A 47 -2.257 11.480 6.229 1.00 4.04 C ATOM 786 OD1 ASP A 47 -3.258 12.056 6.714 1.00 52.42 O ATOM 787 OD2 ASP A 47 -1.394 10.930 6.953 1.00 54.43 O ATOM 0 H ASP A 47 -3.529 8.588 4.913 1.00 44.53 H new ATOM 0 HA ASP A 47 -4.007 10.624 4.198 1.00 4.43 H new ATOM 0 HB2 ASP A 47 -1.026 11.268 4.472 1.00 52.22 H new ATOM 0 HB3 ASP A 47 -2.305 12.455 4.307 1.00 52.22 H new ATOM 792 N LYS A 48 -2.875 9.362 1.740 1.00 52.12 N ATOM 793 CA LYS A 48 -2.632 9.260 0.277 1.00 13.44 C ATOM 794 C LYS A 48 -3.941 8.990 -0.506 1.00 53.32 C ATOM 795 O LYS A 48 -5.038 9.215 0.008 1.00 71.23 O ATOM 796 CB LYS A 48 -1.585 8.141 0.024 1.00 54.32 C ATOM 797 CG LYS A 48 -0.233 8.375 0.734 1.00 3.04 C ATOM 798 CD LYS A 48 0.468 9.682 0.288 1.00 63.25 C ATOM 799 CE LYS A 48 1.806 9.893 1.007 1.00 11.30 C ATOM 800 NZ LYS A 48 1.651 9.954 2.492 1.00 24.22 N ATOM 0 H LYS A 48 -3.123 8.472 2.173 1.00 52.12 H new ATOM 0 HA LYS A 48 -2.246 10.212 -0.087 1.00 13.44 H new ATOM 0 HB2 LYS A 48 -1.998 7.189 0.356 1.00 54.32 H new ATOM 0 HB3 LYS A 48 -1.411 8.056 -1.049 1.00 54.32 H new ATOM 0 HG2 LYS A 48 -0.396 8.406 1.811 1.00 3.04 H new ATOM 0 HG3 LYS A 48 0.426 7.530 0.535 1.00 3.04 H new ATOM 0 HD2 LYS A 48 0.636 9.654 -0.789 1.00 63.25 H new ATOM 0 HD3 LYS A 48 -0.187 10.530 0.486 1.00 63.25 H new ATOM 0 HE2 LYS A 48 2.486 9.082 0.748 1.00 11.30 H new ATOM 0 HE3 LYS A 48 2.263 10.817 0.654 1.00 11.30 H new ATOM 0 HZ1 LYS A 48 1.975 10.880 2.837 1.00 24.22 H new ATOM 0 HZ2 LYS A 48 0.650 9.822 2.742 1.00 24.22 H new ATOM 0 HZ3 LYS A 48 2.220 9.203 2.932 1.00 24.22 H new ATOM 814 N ASN A 49 -3.811 8.536 -1.771 1.00 70.41 N ATOM 815 CA ASN A 49 -4.959 8.203 -2.655 1.00 2.33 C ATOM 816 C ASN A 49 -4.824 6.740 -3.175 1.00 14.11 C ATOM 817 O ASN A 49 -3.702 6.274 -3.378 1.00 3.34 O ATOM 818 CB ASN A 49 -5.020 9.212 -3.828 1.00 61.54 C ATOM 819 CG ASN A 49 -5.332 10.638 -3.360 1.00 75.21 C ATOM 820 OD1 ASN A 49 -6.477 11.067 -3.360 1.00 23.31 O ATOM 821 ND2 ASN A 49 -4.324 11.361 -2.912 1.00 23.45 N ATOM 0 H ASN A 49 -2.904 8.388 -2.214 1.00 70.41 H new ATOM 0 HA ASN A 49 -5.889 8.275 -2.091 1.00 2.33 H new ATOM 0 HB2 ASN A 49 -4.067 9.207 -4.357 1.00 61.54 H new ATOM 0 HB3 ASN A 49 -5.781 8.892 -4.539 1.00 61.54 H new ATOM 0 HD21 ASN A 49 -4.490 12.302 -2.554 1.00 23.45 H new ATOM 0 HD22 ASN A 49 -3.378 10.979 -2.923 1.00 23.45 H new ATOM 828 N PRO A 50 -5.967 5.996 -3.399 1.00 50.25 N ATOM 829 CA PRO A 50 -5.952 4.531 -3.734 1.00 13.22 C ATOM 830 C PRO A 50 -5.092 4.130 -4.972 1.00 55.14 C ATOM 831 O PRO A 50 -4.593 3.006 -5.034 1.00 14.45 O ATOM 832 CB PRO A 50 -7.454 4.206 -3.965 1.00 52.02 C ATOM 833 CG PRO A 50 -8.188 5.247 -3.179 1.00 3.01 C ATOM 834 CD PRO A 50 -7.369 6.506 -3.322 1.00 3.04 C ATOM 0 HA PRO A 50 -5.478 3.964 -2.932 1.00 13.22 H new ATOM 0 HB2 PRO A 50 -7.712 4.252 -5.023 1.00 52.02 H new ATOM 0 HB3 PRO A 50 -7.700 3.202 -3.621 1.00 52.02 H new ATOM 0 HG2 PRO A 50 -9.198 5.390 -3.563 1.00 3.01 H new ATOM 0 HG3 PRO A 50 -8.282 4.956 -2.133 1.00 3.01 H new ATOM 0 HD2 PRO A 50 -7.643 7.065 -4.216 1.00 3.04 H new ATOM 0 HD3 PRO A 50 -7.508 7.175 -2.473 1.00 3.04 H new ATOM 842 N ASN A 51 -4.927 5.053 -5.940 1.00 31.23 N ATOM 843 CA ASN A 51 -4.060 4.838 -7.138 1.00 51.30 C ATOM 844 C ASN A 51 -2.551 4.877 -6.753 1.00 53.44 C ATOM 845 O ASN A 51 -1.769 4.033 -7.199 1.00 64.21 O ATOM 846 CB ASN A 51 -4.391 5.900 -8.227 1.00 54.30 C ATOM 847 CG ASN A 51 -3.542 5.818 -9.513 1.00 1.00 C ATOM 848 OD1 ASN A 51 -3.249 6.833 -10.138 1.00 23.20 O ATOM 849 ND2 ASN A 51 -3.171 4.624 -9.943 1.00 34.12 N ATOM 0 H ASN A 51 -5.383 5.965 -5.924 1.00 31.23 H new ATOM 0 HA ASN A 51 -4.265 3.848 -7.544 1.00 51.30 H new ATOM 0 HB2 ASN A 51 -5.442 5.801 -8.499 1.00 54.30 H new ATOM 0 HB3 ASN A 51 -4.266 6.892 -7.793 1.00 54.30 H new ATOM 0 HD21 ASN A 51 -2.633 4.537 -10.805 1.00 34.12 H new ATOM 0 HD22 ASN A 51 -3.422 3.790 -9.412 1.00 34.12 H new ATOM 856 N GLN A 52 -2.167 5.873 -5.926 1.00 64.12 N ATOM 857 CA GLN A 52 -0.801 5.981 -5.330 1.00 70.12 C ATOM 858 C GLN A 52 -0.425 4.721 -4.507 1.00 4.54 C ATOM 859 O GLN A 52 0.711 4.232 -4.570 1.00 5.10 O ATOM 860 CB GLN A 52 -0.719 7.253 -4.433 1.00 30.02 C ATOM 861 CG GLN A 52 -0.591 8.572 -5.216 1.00 72.21 C ATOM 862 CD GLN A 52 -0.778 9.828 -4.353 1.00 23.33 C ATOM 863 OE1 GLN A 52 -1.960 10.406 -4.378 1.00 54.14 O flip ATOM 864 NE2 GLN A 52 0.147 10.299 -3.707 1.00 31.42 N flip ATOM 0 H GLN A 52 -2.791 6.631 -5.647 1.00 64.12 H new ATOM 0 HA GLN A 52 -0.085 6.060 -6.148 1.00 70.12 H new ATOM 0 HB2 GLN A 52 -1.610 7.300 -3.807 1.00 30.02 H new ATOM 0 HB3 GLN A 52 0.136 7.157 -3.763 1.00 30.02 H new ATOM 0 HG2 GLN A 52 0.391 8.610 -5.687 1.00 72.21 H new ATOM 0 HG3 GLN A 52 -1.330 8.581 -6.018 1.00 72.21 H new ATOM 0 HE21 GLN A 52 1.055 9.834 -3.702 1.00 31.42 H new ATOM 0 HE22 GLN A 52 0.011 11.157 -3.173 1.00 31.42 H new ATOM 873 N VAL A 53 -1.400 4.214 -3.740 1.00 62.23 N ATOM 874 CA VAL A 53 -1.239 2.991 -2.927 1.00 41.25 C ATOM 875 C VAL A 53 -1.138 1.728 -3.823 1.00 51.51 C ATOM 876 O VAL A 53 -0.299 0.854 -3.583 1.00 74.45 O ATOM 877 CB VAL A 53 -2.428 2.829 -1.916 1.00 64.10 C ATOM 878 CG1 VAL A 53 -2.264 1.545 -1.073 1.00 31.14 C ATOM 879 CG2 VAL A 53 -2.575 4.080 -1.008 1.00 23.43 C ATOM 0 H VAL A 53 -2.325 4.637 -3.663 1.00 62.23 H new ATOM 0 HA VAL A 53 -0.310 3.095 -2.367 1.00 41.25 H new ATOM 0 HB VAL A 53 -3.346 2.736 -2.496 1.00 64.10 H new ATOM 0 HG11 VAL A 53 -3.101 1.455 -0.380 1.00 31.14 H new ATOM 0 HG12 VAL A 53 -2.244 0.677 -1.732 1.00 31.14 H new ATOM 0 HG13 VAL A 53 -1.331 1.595 -0.511 1.00 31.14 H new ATOM 0 HG21 VAL A 53 -3.408 3.934 -0.320 1.00 23.43 H new ATOM 0 HG22 VAL A 53 -1.656 4.227 -0.440 1.00 23.43 H new ATOM 0 HG23 VAL A 53 -2.764 4.958 -1.626 1.00 23.43 H new ATOM 889 N SER A 54 -2.002 1.658 -4.860 1.00 14.11 N ATOM 890 CA SER A 54 -2.011 0.545 -5.860 1.00 1.00 C ATOM 891 C SER A 54 -0.676 0.442 -6.603 1.00 62.53 C ATOM 892 O SER A 54 -0.215 -0.650 -6.948 1.00 54.34 O ATOM 893 CB SER A 54 -3.157 0.734 -6.884 1.00 73.24 C ATOM 894 OG SER A 54 -3.194 -0.323 -7.836 1.00 31.33 O ATOM 0 H SER A 54 -2.715 2.366 -5.035 1.00 14.11 H new ATOM 0 HA SER A 54 -2.171 -0.380 -5.306 1.00 1.00 H new ATOM 0 HB2 SER A 54 -4.110 0.783 -6.358 1.00 73.24 H new ATOM 0 HB3 SER A 54 -3.029 1.685 -7.401 1.00 73.24 H new ATOM 0 HG SER A 54 -3.930 -0.171 -8.465 1.00 31.33 H new ATOM 900 N GLU A 55 -0.072 1.606 -6.835 1.00 71.24 N ATOM 901 CA GLU A 55 1.236 1.720 -7.490 1.00 11.42 C ATOM 902 C GLU A 55 2.340 1.125 -6.583 1.00 54.52 C ATOM 903 O GLU A 55 3.096 0.247 -7.003 1.00 12.14 O ATOM 904 CB GLU A 55 1.507 3.223 -7.846 1.00 34.22 C ATOM 905 CG GLU A 55 1.989 3.457 -9.289 1.00 52.25 C ATOM 906 CD GLU A 55 3.465 3.076 -9.530 1.00 62.43 C ATOM 907 OE1 GLU A 55 4.351 3.939 -9.340 1.00 23.34 O ATOM 908 OE2 GLU A 55 3.752 1.917 -9.894 1.00 23.14 O ATOM 0 H GLU A 55 -0.477 2.505 -6.573 1.00 71.24 H new ATOM 0 HA GLU A 55 1.242 1.148 -8.418 1.00 11.42 H new ATOM 0 HB2 GLU A 55 0.592 3.793 -7.684 1.00 34.22 H new ATOM 0 HB3 GLU A 55 2.254 3.618 -7.158 1.00 34.22 H new ATOM 0 HG2 GLU A 55 1.361 2.881 -9.968 1.00 52.25 H new ATOM 0 HG3 GLU A 55 1.851 4.508 -9.541 1.00 52.25 H new ATOM 915 N ARG A 56 2.369 1.575 -5.315 1.00 4.21 N ATOM 916 CA ARG A 56 3.368 1.131 -4.313 1.00 1.12 C ATOM 917 C ARG A 56 3.231 -0.352 -3.945 1.00 63.02 C ATOM 918 O ARG A 56 4.224 -0.982 -3.620 1.00 63.45 O ATOM 919 CB ARG A 56 3.287 2.011 -3.047 1.00 44.41 C ATOM 920 CG ARG A 56 3.728 3.452 -3.303 1.00 22.54 C ATOM 921 CD ARG A 56 5.214 3.549 -3.708 1.00 13.21 C ATOM 922 NE ARG A 56 5.468 4.721 -4.563 1.00 63.03 N ATOM 923 CZ ARG A 56 5.282 4.752 -5.875 1.00 45.52 C ATOM 924 NH1 ARG A 56 4.797 3.730 -6.512 1.00 42.41 N ATOM 925 NH2 ARG A 56 5.579 5.810 -6.545 1.00 13.33 N ATOM 0 H ARG A 56 1.703 2.257 -4.952 1.00 4.21 H new ATOM 0 HA ARG A 56 4.348 1.248 -4.775 1.00 1.12 H new ATOM 0 HB2 ARG A 56 2.263 2.009 -2.673 1.00 44.41 H new ATOM 0 HB3 ARG A 56 3.912 1.577 -2.267 1.00 44.41 H new ATOM 0 HG2 ARG A 56 3.111 3.884 -4.091 1.00 22.54 H new ATOM 0 HG3 ARG A 56 3.560 4.046 -2.405 1.00 22.54 H new ATOM 0 HD2 ARG A 56 5.832 3.610 -2.813 1.00 13.21 H new ATOM 0 HD3 ARG A 56 5.508 2.642 -4.236 1.00 13.21 H new ATOM 0 HE ARG A 56 5.812 5.570 -4.113 1.00 63.03 H new ATOM 0 HH11 ARG A 56 4.551 2.881 -6.002 1.00 42.41 H new ATOM 0 HH12 ARG A 56 4.662 3.776 -7.522 1.00 42.41 H new ATOM 0 HH21 ARG A 56 5.958 6.627 -6.066 1.00 13.33 H new ATOM 0 HH22 ARG A 56 5.435 5.831 -7.555 1.00 13.33 H new ATOM 939 N PHE A 57 2.009 -0.887 -4.005 1.00 75.31 N ATOM 940 CA PHE A 57 1.763 -2.335 -3.854 1.00 72.24 C ATOM 941 C PHE A 57 2.586 -3.138 -4.897 1.00 2.21 C ATOM 942 O PHE A 57 3.353 -4.032 -4.542 1.00 70.51 O ATOM 943 CB PHE A 57 0.242 -2.620 -4.005 1.00 61.44 C ATOM 944 CG PHE A 57 -0.117 -4.098 -4.198 1.00 22.14 C ATOM 945 CD1 PHE A 57 0.248 -5.049 -3.250 1.00 70.24 C ATOM 946 CD2 PHE A 57 -0.805 -4.535 -5.333 1.00 4.54 C ATOM 947 CE1 PHE A 57 -0.050 -6.385 -3.431 1.00 72.04 C ATOM 948 CE2 PHE A 57 -1.107 -5.872 -5.510 1.00 1.31 C ATOM 949 CZ PHE A 57 -0.729 -6.796 -4.556 1.00 60.01 C ATOM 0 H PHE A 57 1.163 -0.338 -4.158 1.00 75.31 H new ATOM 0 HA PHE A 57 2.083 -2.654 -2.862 1.00 72.24 H new ATOM 0 HB2 PHE A 57 -0.273 -2.248 -3.120 1.00 61.44 H new ATOM 0 HB3 PHE A 57 -0.137 -2.054 -4.856 1.00 61.44 H new ATOM 0 HD1 PHE A 57 0.772 -4.737 -2.359 1.00 70.24 H new ATOM 0 HD2 PHE A 57 -1.105 -3.818 -6.083 1.00 4.54 H new ATOM 0 HE1 PHE A 57 0.250 -7.109 -2.688 1.00 72.04 H new ATOM 0 HE2 PHE A 57 -1.638 -6.194 -6.394 1.00 1.31 H new ATOM 0 HZ PHE A 57 -0.966 -7.841 -4.692 1.00 60.01 H new ATOM 959 N GLN A 58 2.434 -2.757 -6.169 1.00 3.31 N ATOM 960 CA GLN A 58 3.074 -3.447 -7.310 1.00 42.12 C ATOM 961 C GLN A 58 4.599 -3.160 -7.385 1.00 53.22 C ATOM 962 O GLN A 58 5.364 -3.964 -7.936 1.00 63.34 O ATOM 963 CB GLN A 58 2.344 -3.049 -8.614 1.00 54.14 C ATOM 964 CG GLN A 58 0.815 -3.298 -8.547 1.00 0.31 C ATOM 965 CD GLN A 58 0.065 -2.945 -9.834 1.00 72.51 C ATOM 966 OE1 GLN A 58 0.593 -3.059 -10.936 1.00 52.42 O ATOM 967 NE2 GLN A 58 -1.181 -2.515 -9.706 1.00 12.54 N ATOM 0 H GLN A 58 1.862 -1.959 -6.445 1.00 3.31 H new ATOM 0 HA GLN A 58 2.983 -4.524 -7.168 1.00 42.12 H new ATOM 0 HB2 GLN A 58 2.527 -1.994 -8.820 1.00 54.14 H new ATOM 0 HB3 GLN A 58 2.763 -3.614 -9.447 1.00 54.14 H new ATOM 0 HG2 GLN A 58 0.639 -4.348 -8.314 1.00 0.31 H new ATOM 0 HG3 GLN A 58 0.399 -2.715 -7.726 1.00 0.31 H new ATOM 0 HE21 GLN A 58 -1.598 -2.429 -8.779 1.00 12.54 H new ATOM 0 HE22 GLN A 58 -1.724 -2.270 -10.534 1.00 12.54 H new ATOM 976 N GLN A 59 5.028 -2.013 -6.821 1.00 61.12 N ATOM 977 CA GLN A 59 6.462 -1.666 -6.671 1.00 72.53 C ATOM 978 C GLN A 59 7.116 -2.557 -5.588 1.00 63.32 C ATOM 979 O GLN A 59 8.216 -3.069 -5.780 1.00 24.50 O ATOM 980 CB GLN A 59 6.626 -0.156 -6.315 1.00 3.32 C ATOM 981 CG GLN A 59 6.142 0.834 -7.407 1.00 2.42 C ATOM 982 CD GLN A 59 7.063 0.968 -8.629 1.00 22.02 C ATOM 983 OE1 GLN A 59 7.783 0.045 -9.008 1.00 42.44 O ATOM 984 NE2 GLN A 59 7.014 2.115 -9.286 1.00 24.25 N ATOM 0 H GLN A 59 4.395 -1.301 -6.457 1.00 61.12 H new ATOM 0 HA GLN A 59 6.966 -1.848 -7.620 1.00 72.53 H new ATOM 0 HB2 GLN A 59 6.078 0.046 -5.395 1.00 3.32 H new ATOM 0 HB3 GLN A 59 7.678 0.041 -6.109 1.00 3.32 H new ATOM 0 HG2 GLN A 59 5.156 0.518 -7.749 1.00 2.42 H new ATOM 0 HG3 GLN A 59 6.022 1.818 -6.954 1.00 2.42 H new ATOM 0 HE21 GLN A 59 6.410 2.867 -8.954 1.00 24.25 H new ATOM 0 HE22 GLN A 59 7.580 2.247 -10.124 1.00 24.25 H new ATOM 993 N LEU A 60 6.395 -2.743 -4.468 1.00 63.42 N ATOM 994 CA LEU A 60 6.789 -3.651 -3.359 1.00 22.11 C ATOM 995 C LEU A 60 6.958 -5.104 -3.846 1.00 1.10 C ATOM 996 O LEU A 60 7.941 -5.770 -3.507 1.00 51.35 O ATOM 997 CB LEU A 60 5.728 -3.575 -2.221 1.00 54.45 C ATOM 998 CG LEU A 60 5.853 -2.342 -1.263 1.00 61.25 C ATOM 999 CD1 LEU A 60 4.561 -2.116 -0.442 1.00 64.32 C ATOM 1000 CD2 LEU A 60 7.080 -2.506 -0.339 1.00 71.32 C ATOM 0 H LEU A 60 5.510 -2.264 -4.299 1.00 63.42 H new ATOM 0 HA LEU A 60 7.756 -3.324 -2.976 1.00 22.11 H new ATOM 0 HB2 LEU A 60 4.736 -3.563 -2.673 1.00 54.45 H new ATOM 0 HB3 LEU A 60 5.795 -4.485 -1.624 1.00 54.45 H new ATOM 0 HG LEU A 60 5.996 -1.453 -1.878 1.00 61.25 H new ATOM 0 HD11 LEU A 60 4.690 -1.252 0.209 1.00 64.32 H new ATOM 0 HD12 LEU A 60 3.726 -1.938 -1.119 1.00 64.32 H new ATOM 0 HD13 LEU A 60 4.356 -2.999 0.163 1.00 64.32 H new ATOM 0 HD21 LEU A 60 7.156 -1.643 0.322 1.00 71.32 H new ATOM 0 HD22 LEU A 60 6.968 -3.411 0.258 1.00 71.32 H new ATOM 0 HD23 LEU A 60 7.984 -2.580 -0.944 1.00 71.32 H new ATOM 1012 N MET A 61 5.982 -5.576 -4.648 1.00 3.43 N ATOM 1013 CA MET A 61 6.030 -6.916 -5.280 1.00 60.25 C ATOM 1014 C MET A 61 7.292 -7.073 -6.162 1.00 44.35 C ATOM 1015 O MET A 61 7.945 -8.119 -6.158 1.00 23.24 O ATOM 1016 CB MET A 61 4.758 -7.158 -6.138 1.00 51.13 C ATOM 1017 CG MET A 61 3.414 -7.129 -5.379 1.00 32.01 C ATOM 1018 SD MET A 61 3.274 -8.384 -4.079 1.00 24.32 S ATOM 1019 CE MET A 61 3.782 -7.510 -2.594 1.00 52.10 C ATOM 0 H MET A 61 5.142 -5.045 -4.877 1.00 3.43 H new ATOM 0 HA MET A 61 6.071 -7.657 -4.482 1.00 60.25 H new ATOM 0 HB2 MET A 61 4.725 -6.403 -6.924 1.00 51.13 H new ATOM 0 HB3 MET A 61 4.854 -8.126 -6.629 1.00 51.13 H new ATOM 0 HG2 MET A 61 3.281 -6.143 -4.934 1.00 32.01 H new ATOM 0 HG3 MET A 61 2.602 -7.268 -6.093 1.00 32.01 H new ATOM 0 HE1 MET A 61 3.336 -7.986 -1.721 1.00 52.10 H new ATOM 0 HE2 MET A 61 4.868 -7.539 -2.508 1.00 52.10 H new ATOM 0 HE3 MET A 61 3.451 -6.473 -2.651 1.00 52.10 H new