USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=11 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 18 THR OG1 : rot -57:sc= 0.393 USER MOD Set 1.2: A 20 ASN : amide:sc= 0 X(o=0.39,f=0.39) USER MOD Single : A 29 CYS SG : rot -170:sc= -0.841 USER MOD Single : A 30 GLN : amide:sc= 0.175 X(o=0.18,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0125 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0408) USER MOD Single : A 38 THR OG1 : rot 166:sc= 0.463 USER MOD Single : A 41 TYR OH : rot -142:sc= 0.48 USER MOD Single : A 45 LYS NZ :NH3+ -129:sc= 0.154 (180deg=-0.138) USER MOD Single : A 48 LYS NZ :NH3+ -125:sc= 1.35 (180deg=-0.21) USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.531 K(o=-0.53,f=-4.4!) USER MOD Single : A 52 GLN : amide:sc= -0.134 K(o=-0.13,f=-0.76) USER MOD Single : A 54 SER OG : rot -26:sc= 0.225 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= -0.0337 X(o=-0.034,f=-0.034) USER MOD Single : A 61 MET CE :methyl -129:sc= -0.0332 (180deg=-0.0745) USER MOD ----------------------------------------------------------------- ATOM 284 N TRP A 17 7.826 8.546 0.086 1.00 74.41 N ATOM 285 CA TRP A 17 7.404 7.173 0.432 1.00 52.55 C ATOM 286 C TRP A 17 8.462 6.512 1.347 1.00 13.10 C ATOM 287 O TRP A 17 9.587 6.242 0.910 1.00 32.13 O ATOM 288 CB TRP A 17 7.191 6.332 -0.859 1.00 10.04 C ATOM 289 CG TRP A 17 5.883 6.612 -1.562 1.00 64.13 C ATOM 290 CD1 TRP A 17 5.669 7.343 -2.699 1.00 11.12 C ATOM 291 CD2 TRP A 17 4.600 6.148 -1.137 1.00 11.30 C ATOM 292 NE1 TRP A 17 4.330 7.331 -3.015 1.00 60.22 N ATOM 293 CE2 TRP A 17 3.656 6.602 -2.065 1.00 53.52 C ATOM 294 CE3 TRP A 17 4.169 5.379 -0.059 1.00 13.13 C ATOM 295 CZ2 TRP A 17 2.300 6.318 -1.939 1.00 62.30 C ATOM 296 CZ3 TRP A 17 2.830 5.090 0.064 1.00 12.02 C ATOM 297 CH2 TRP A 17 1.904 5.557 -0.874 1.00 51.34 C ATOM 0 HA TRP A 17 6.457 7.217 0.970 1.00 52.55 H new ATOM 0 HB2 TRP A 17 8.012 6.528 -1.548 1.00 10.04 H new ATOM 0 HB3 TRP A 17 7.236 5.273 -0.603 1.00 10.04 H new ATOM 0 HD1 TRP A 17 6.436 7.853 -3.263 1.00 11.12 H new ATOM 0 HE1 TRP A 17 3.907 7.788 -3.822 1.00 60.22 H new ATOM 0 HE3 TRP A 17 4.877 5.014 0.671 1.00 13.13 H new ATOM 0 HZ2 TRP A 17 1.584 6.686 -2.658 1.00 62.30 H new ATOM 0 HZ3 TRP A 17 2.489 4.494 0.897 1.00 12.02 H new ATOM 0 HH2 TRP A 17 0.859 5.313 -0.755 1.00 51.34 H new ATOM 308 N THR A 18 8.095 6.261 2.617 1.00 13.33 N ATOM 309 CA THR A 18 9.017 5.667 3.619 1.00 43.41 C ATOM 310 C THR A 18 8.808 4.146 3.721 1.00 31.44 C ATOM 311 O THR A 18 7.758 3.627 3.326 1.00 14.31 O ATOM 312 CB THR A 18 8.819 6.288 5.048 1.00 11.43 C ATOM 313 OG1 THR A 18 7.531 5.928 5.579 1.00 13.10 O ATOM 314 CG2 THR A 18 8.958 7.821 5.042 1.00 51.13 C ATOM 0 H THR A 18 7.163 6.459 2.981 1.00 13.33 H new ATOM 0 HA THR A 18 10.027 5.888 3.274 1.00 43.41 H new ATOM 0 HB THR A 18 9.608 5.881 5.681 1.00 11.43 H new ATOM 0 HG1 THR A 18 6.829 6.222 4.962 1.00 13.10 H new ATOM 0 HG21 THR A 18 8.813 8.203 6.052 1.00 51.13 H new ATOM 0 HG22 THR A 18 9.952 8.095 4.690 1.00 51.13 H new ATOM 0 HG23 THR A 18 8.207 8.252 4.380 1.00 51.13 H new ATOM 322 N ARG A 19 9.813 3.448 4.286 1.00 74.45 N ATOM 323 CA ARG A 19 9.720 2.002 4.626 1.00 14.20 C ATOM 324 C ARG A 19 8.537 1.708 5.595 1.00 22.41 C ATOM 325 O ARG A 19 8.036 0.583 5.656 1.00 1.25 O ATOM 326 CB ARG A 19 11.057 1.521 5.254 1.00 52.42 C ATOM 327 CG ARG A 19 11.460 2.281 6.543 1.00 12.41 C ATOM 328 CD ARG A 19 12.813 1.822 7.121 1.00 64.54 C ATOM 329 NE ARG A 19 13.208 2.623 8.293 1.00 74.14 N ATOM 330 CZ ARG A 19 14.408 2.656 8.828 1.00 52.32 C ATOM 331 NH1 ARG A 19 15.380 1.935 8.361 1.00 72.43 N ATOM 332 NH2 ARG A 19 14.623 3.422 9.837 1.00 41.14 N ATOM 0 H ARG A 19 10.714 3.864 4.522 1.00 74.45 H new ATOM 0 HA ARG A 19 9.531 1.455 3.703 1.00 14.20 H new ATOM 0 HB2 ARG A 19 10.977 0.458 5.482 1.00 52.42 H new ATOM 0 HB3 ARG A 19 11.852 1.630 4.517 1.00 52.42 H new ATOM 0 HG2 ARG A 19 11.508 3.348 6.328 1.00 12.41 H new ATOM 0 HG3 ARG A 19 10.685 2.142 7.296 1.00 12.41 H new ATOM 0 HD2 ARG A 19 12.750 0.771 7.404 1.00 64.54 H new ATOM 0 HD3 ARG A 19 13.582 1.899 6.352 1.00 64.54 H new ATOM 0 HE ARG A 19 12.488 3.202 8.726 1.00 74.14 H new ATOM 0 HH11 ARG A 19 15.222 1.324 7.560 1.00 72.43 H new ATOM 0 HH12 ARG A 19 16.302 1.979 8.795 1.00 72.43 H new ATOM 0 HH21 ARG A 19 13.867 3.995 10.213 1.00 41.14 H new ATOM 0 HH22 ARG A 19 15.550 3.457 10.262 1.00 41.14 H new ATOM 346 N ASN A 20 8.110 2.747 6.344 1.00 5.30 N ATOM 347 CA ASN A 20 6.944 2.687 7.246 1.00 2.45 C ATOM 348 C ASN A 20 5.628 2.586 6.435 1.00 42.41 C ATOM 349 O ASN A 20 4.772 1.755 6.743 1.00 71.53 O ATOM 350 CB ASN A 20 6.921 3.939 8.151 1.00 63.01 C ATOM 351 CG ASN A 20 8.190 4.086 8.985 1.00 11.20 C ATOM 352 OD1 ASN A 20 9.159 4.715 8.566 1.00 41.05 O ATOM 353 ND2 ASN A 20 8.202 3.500 10.169 1.00 75.44 N ATOM 0 H ASN A 20 8.570 3.657 6.338 1.00 5.30 H new ATOM 0 HA ASN A 20 7.028 1.796 7.868 1.00 2.45 H new ATOM 0 HB2 ASN A 20 6.793 4.827 7.532 1.00 63.01 H new ATOM 0 HB3 ASN A 20 6.059 3.886 8.815 1.00 63.01 H new ATOM 0 HD21 ASN A 20 9.030 3.563 10.761 1.00 75.44 H new ATOM 0 HD22 ASN A 20 7.383 2.984 10.491 1.00 75.44 H new ATOM 360 N ASP A 21 5.495 3.439 5.384 1.00 0.40 N ATOM 361 CA ASP A 21 4.351 3.383 4.434 1.00 53.13 C ATOM 362 C ASP A 21 4.263 2.000 3.743 1.00 34.34 C ATOM 363 O ASP A 21 3.187 1.394 3.677 1.00 40.21 O ATOM 364 CB ASP A 21 4.465 4.486 3.350 1.00 13.35 C ATOM 365 CG ASP A 21 4.285 5.907 3.896 1.00 14.22 C ATOM 366 OD1 ASP A 21 3.155 6.255 4.302 1.00 51.33 O ATOM 367 OD2 ASP A 21 5.261 6.688 3.926 1.00 43.45 O ATOM 0 H ASP A 21 6.168 4.176 5.173 1.00 0.40 H new ATOM 0 HA ASP A 21 3.446 3.549 5.018 1.00 53.13 H new ATOM 0 HB2 ASP A 21 5.441 4.412 2.870 1.00 13.35 H new ATOM 0 HB3 ASP A 21 3.716 4.305 2.579 1.00 13.35 H new ATOM 372 N ASP A 22 5.426 1.523 3.254 1.00 65.14 N ATOM 373 CA ASP A 22 5.578 0.193 2.617 1.00 75.25 C ATOM 374 C ASP A 22 5.107 -0.955 3.539 1.00 14.15 C ATOM 375 O ASP A 22 4.344 -1.829 3.111 1.00 32.42 O ATOM 376 CB ASP A 22 7.058 -0.031 2.206 1.00 14.30 C ATOM 377 CG ASP A 22 7.518 0.919 1.091 1.00 61.53 C ATOM 378 OD1 ASP A 22 6.921 0.888 0.003 1.00 42.21 O ATOM 379 OD2 ASP A 22 8.487 1.687 1.284 1.00 64.44 O ATOM 0 H ASP A 22 6.296 2.054 3.289 1.00 65.14 H new ATOM 0 HA ASP A 22 4.943 0.181 1.731 1.00 75.25 H new ATOM 0 HB2 ASP A 22 7.697 0.105 3.079 1.00 14.30 H new ATOM 0 HB3 ASP A 22 7.186 -1.061 1.874 1.00 14.30 H new ATOM 384 N ARG A 23 5.548 -0.919 4.809 1.00 13.42 N ATOM 385 CA ARG A 23 5.183 -1.941 5.817 1.00 40.21 C ATOM 386 C ARG A 23 3.655 -1.983 6.075 1.00 64.21 C ATOM 387 O ARG A 23 3.087 -3.064 6.176 1.00 51.14 O ATOM 388 CB ARG A 23 5.973 -1.716 7.141 1.00 65.50 C ATOM 389 CG ARG A 23 5.578 -2.663 8.307 1.00 42.44 C ATOM 390 CD ARG A 23 6.629 -2.724 9.434 1.00 64.43 C ATOM 391 NE ARG A 23 7.848 -3.439 9.009 1.00 43.21 N ATOM 392 CZ ARG A 23 8.835 -3.815 9.793 1.00 72.51 C ATOM 393 NH1 ARG A 23 8.873 -3.487 11.052 1.00 62.12 N ATOM 394 NH2 ARG A 23 9.799 -4.513 9.301 1.00 42.51 N ATOM 0 H ARG A 23 6.163 -0.188 5.168 1.00 13.42 H new ATOM 0 HA ARG A 23 5.463 -2.914 5.413 1.00 40.21 H new ATOM 0 HB2 ARG A 23 7.037 -1.838 6.938 1.00 65.50 H new ATOM 0 HB3 ARG A 23 5.826 -0.685 7.464 1.00 65.50 H new ATOM 0 HG2 ARG A 23 4.627 -2.334 8.726 1.00 42.44 H new ATOM 0 HG3 ARG A 23 5.422 -3.667 7.912 1.00 42.44 H new ATOM 0 HD2 ARG A 23 6.890 -1.712 9.742 1.00 64.43 H new ATOM 0 HD3 ARG A 23 6.200 -3.222 10.304 1.00 64.43 H new ATOM 0 HE ARG A 23 7.933 -3.662 8.017 1.00 43.21 H new ATOM 0 HH11 ARG A 23 8.124 -2.924 11.455 1.00 62.12 H new ATOM 0 HH12 ARG A 23 9.651 -3.793 11.636 1.00 62.12 H new ATOM 0 HH21 ARG A 23 9.792 -4.768 8.313 1.00 42.51 H new ATOM 0 HH22 ARG A 23 10.570 -4.811 9.899 1.00 42.51 H new ATOM 408 N VAL A 24 2.999 -0.805 6.131 1.00 24.51 N ATOM 409 CA VAL A 24 1.530 -0.712 6.343 1.00 60.33 C ATOM 410 C VAL A 24 0.740 -1.231 5.112 1.00 64.35 C ATOM 411 O VAL A 24 -0.264 -1.928 5.279 1.00 72.45 O ATOM 412 CB VAL A 24 1.078 0.750 6.696 1.00 41.24 C ATOM 413 CG1 VAL A 24 -0.459 0.848 6.891 1.00 31.32 C ATOM 414 CG2 VAL A 24 1.818 1.273 7.951 1.00 11.52 C ATOM 0 H VAL A 24 3.460 0.099 6.033 1.00 24.51 H new ATOM 0 HA VAL A 24 1.301 -1.352 7.195 1.00 60.33 H new ATOM 0 HB VAL A 24 1.345 1.381 5.848 1.00 41.24 H new ATOM 0 HG11 VAL A 24 -0.730 1.875 7.134 1.00 31.32 H new ATOM 0 HG12 VAL A 24 -0.962 0.547 5.972 1.00 31.32 H new ATOM 0 HG13 VAL A 24 -0.765 0.190 7.704 1.00 31.32 H new ATOM 0 HG21 VAL A 24 1.486 2.287 8.173 1.00 11.52 H new ATOM 0 HG22 VAL A 24 1.598 0.625 8.800 1.00 11.52 H new ATOM 0 HG23 VAL A 24 2.892 1.275 7.766 1.00 11.52 H new ATOM 424 N ILE A 25 1.211 -0.916 3.886 1.00 25.14 N ATOM 425 CA ILE A 25 0.589 -1.431 2.636 1.00 31.32 C ATOM 426 C ILE A 25 0.598 -2.979 2.609 1.00 54.23 C ATOM 427 O ILE A 25 -0.415 -3.614 2.294 1.00 25.25 O ATOM 428 CB ILE A 25 1.271 -0.834 1.340 1.00 33.00 C ATOM 429 CG1 ILE A 25 0.981 0.699 1.237 1.00 1.43 C ATOM 430 CG2 ILE A 25 0.815 -1.567 0.046 1.00 4.14 C ATOM 431 CD1 ILE A 25 1.674 1.418 0.087 1.00 24.05 C ATOM 0 H ILE A 25 2.017 -0.310 3.730 1.00 25.14 H new ATOM 0 HA ILE A 25 -0.448 -1.096 2.632 1.00 31.32 H new ATOM 0 HB ILE A 25 2.346 -0.990 1.432 1.00 33.00 H new ATOM 0 HG12 ILE A 25 -0.095 0.842 1.137 1.00 1.43 H new ATOM 0 HG13 ILE A 25 1.280 1.172 2.172 1.00 1.43 H new ATOM 0 HG21 ILE A 25 1.310 -1.122 -0.818 1.00 4.14 H new ATOM 0 HG22 ILE A 25 1.080 -2.622 0.113 1.00 4.14 H new ATOM 0 HG23 ILE A 25 -0.265 -1.471 -0.065 1.00 4.14 H new ATOM 0 HD11 ILE A 25 1.407 2.475 0.105 1.00 24.05 H new ATOM 0 HD12 ILE A 25 2.754 1.315 0.191 1.00 24.05 H new ATOM 0 HD13 ILE A 25 1.357 0.980 -0.860 1.00 24.05 H new ATOM 443 N LEU A 26 1.734 -3.564 3.004 1.00 51.44 N ATOM 444 CA LEU A 26 1.894 -5.028 3.121 1.00 21.03 C ATOM 445 C LEU A 26 1.089 -5.600 4.322 1.00 10.12 C ATOM 446 O LEU A 26 0.532 -6.692 4.235 1.00 73.53 O ATOM 447 CB LEU A 26 3.402 -5.373 3.246 1.00 61.05 C ATOM 448 CG LEU A 26 4.293 -4.909 2.052 1.00 73.32 C ATOM 449 CD1 LEU A 26 5.783 -5.218 2.306 1.00 15.33 C ATOM 450 CD2 LEU A 26 3.802 -5.517 0.720 1.00 51.23 C ATOM 0 H LEU A 26 2.573 -3.040 3.253 1.00 51.44 H new ATOM 0 HA LEU A 26 1.492 -5.494 2.221 1.00 21.03 H new ATOM 0 HB2 LEU A 26 3.786 -4.923 4.161 1.00 61.05 H new ATOM 0 HB3 LEU A 26 3.503 -6.453 3.355 1.00 61.05 H new ATOM 0 HG LEU A 26 4.200 -3.826 1.970 1.00 73.32 H new ATOM 0 HD11 LEU A 26 6.375 -4.882 1.455 1.00 15.33 H new ATOM 0 HD12 LEU A 26 6.114 -4.699 3.206 1.00 15.33 H new ATOM 0 HD13 LEU A 26 5.915 -6.292 2.438 1.00 15.33 H new ATOM 0 HD21 LEU A 26 4.442 -5.176 -0.094 1.00 51.23 H new ATOM 0 HD22 LEU A 26 3.841 -6.605 0.780 1.00 51.23 H new ATOM 0 HD23 LEU A 26 2.776 -5.200 0.532 1.00 51.23 H new ATOM 462 N LEU A 27 1.007 -4.823 5.416 1.00 71.34 N ATOM 463 CA LEU A 27 0.347 -5.241 6.682 1.00 22.31 C ATOM 464 C LEU A 27 -1.185 -5.400 6.505 1.00 0.13 C ATOM 465 O LEU A 27 -1.757 -6.450 6.828 1.00 21.24 O ATOM 466 CB LEU A 27 0.672 -4.198 7.789 1.00 52.34 C ATOM 467 CG LEU A 27 0.245 -4.541 9.251 1.00 1.24 C ATOM 468 CD1 LEU A 27 0.876 -5.864 9.727 1.00 24.53 C ATOM 469 CD2 LEU A 27 0.600 -3.380 10.212 1.00 2.44 C ATOM 0 H LEU A 27 1.396 -3.881 5.455 1.00 71.34 H new ATOM 0 HA LEU A 27 0.733 -6.218 6.974 1.00 22.31 H new ATOM 0 HB2 LEU A 27 1.749 -4.027 7.784 1.00 52.34 H new ATOM 0 HB3 LEU A 27 0.199 -3.256 7.513 1.00 52.34 H new ATOM 0 HG LEU A 27 -0.837 -4.673 9.259 1.00 1.24 H new ATOM 0 HD11 LEU A 27 0.558 -6.072 10.748 1.00 24.53 H new ATOM 0 HD12 LEU A 27 0.555 -6.676 9.074 1.00 24.53 H new ATOM 0 HD13 LEU A 27 1.962 -5.781 9.695 1.00 24.53 H new ATOM 0 HD21 LEU A 27 0.294 -3.640 11.225 1.00 2.44 H new ATOM 0 HD22 LEU A 27 1.676 -3.207 10.191 1.00 2.44 H new ATOM 0 HD23 LEU A 27 0.080 -2.475 9.897 1.00 2.44 H new ATOM 481 N GLU A 28 -1.836 -4.357 5.961 1.00 63.14 N ATOM 482 CA GLU A 28 -3.299 -4.349 5.726 1.00 62.13 C ATOM 483 C GLU A 28 -3.690 -5.238 4.517 1.00 12.33 C ATOM 484 O GLU A 28 -4.848 -5.652 4.392 1.00 53.34 O ATOM 485 CB GLU A 28 -3.817 -2.905 5.523 1.00 2.23 C ATOM 486 CG GLU A 28 -3.311 -1.855 6.549 1.00 65.13 C ATOM 487 CD GLU A 28 -3.525 -2.225 8.027 1.00 42.34 C ATOM 488 OE1 GLU A 28 -4.623 -1.989 8.562 1.00 65.15 O ATOM 489 OE2 GLU A 28 -2.583 -2.734 8.672 1.00 4.13 O ATOM 0 H GLU A 28 -1.370 -3.497 5.671 1.00 63.14 H new ATOM 0 HA GLU A 28 -3.772 -4.768 6.614 1.00 62.13 H new ATOM 0 HB2 GLU A 28 -3.534 -2.575 4.524 1.00 2.23 H new ATOM 0 HB3 GLU A 28 -4.906 -2.922 5.556 1.00 2.23 H new ATOM 0 HG2 GLU A 28 -2.246 -1.692 6.383 1.00 65.13 H new ATOM 0 HG3 GLU A 28 -3.813 -0.908 6.352 1.00 65.13 H new ATOM 496 N CYS A 29 -2.713 -5.517 3.631 1.00 63.23 N ATOM 497 CA CYS A 29 -2.879 -6.502 2.533 1.00 15.12 C ATOM 498 C CYS A 29 -2.894 -7.951 3.079 1.00 12.44 C ATOM 499 O CYS A 29 -3.596 -8.810 2.561 1.00 72.23 O ATOM 500 CB CYS A 29 -1.757 -6.339 1.488 1.00 15.12 C ATOM 501 SG CYS A 29 -1.863 -7.469 0.082 1.00 51.34 S ATOM 0 H CYS A 29 -1.795 -5.074 3.652 1.00 63.23 H new ATOM 0 HA CYS A 29 -3.839 -6.309 2.054 1.00 15.12 H new ATOM 0 HB2 CYS A 29 -1.773 -5.315 1.115 1.00 15.12 H new ATOM 0 HB3 CYS A 29 -0.796 -6.484 1.981 1.00 15.12 H new ATOM 0 HG CYS A 29 -0.771 -7.393 -0.619 1.00 51.34 H new ATOM 507 N GLN A 30 -2.106 -8.213 4.141 1.00 12.55 N ATOM 508 CA GLN A 30 -2.126 -9.511 4.869 1.00 3.02 C ATOM 509 C GLN A 30 -3.324 -9.589 5.859 1.00 32.30 C ATOM 510 O GLN A 30 -3.668 -10.666 6.356 1.00 34.40 O ATOM 511 CB GLN A 30 -0.777 -9.719 5.615 1.00 33.54 C ATOM 512 CG GLN A 30 0.453 -9.822 4.683 1.00 64.22 C ATOM 513 CD GLN A 30 1.786 -9.864 5.437 1.00 50.15 C ATOM 514 OE1 GLN A 30 2.293 -10.928 5.776 1.00 72.53 O ATOM 515 NE2 GLN A 30 2.360 -8.707 5.716 1.00 13.52 N ATOM 0 H GLN A 30 -1.440 -7.540 4.521 1.00 12.55 H new ATOM 0 HA GLN A 30 -2.255 -10.311 4.140 1.00 3.02 H new ATOM 0 HB2 GLN A 30 -0.626 -8.891 6.307 1.00 33.54 H new ATOM 0 HB3 GLN A 30 -0.842 -10.627 6.214 1.00 33.54 H new ATOM 0 HG2 GLN A 30 0.362 -10.719 4.071 1.00 64.22 H new ATOM 0 HG3 GLN A 30 0.456 -8.971 4.002 1.00 64.22 H new ATOM 0 HE21 GLN A 30 1.919 -7.835 5.423 1.00 13.52 H new ATOM 0 HE22 GLN A 30 3.244 -8.686 6.224 1.00 13.52 H new ATOM 524 N LYS A 31 -3.932 -8.422 6.151 1.00 4.04 N ATOM 525 CA LYS A 31 -5.138 -8.315 7.002 1.00 51.25 C ATOM 526 C LYS A 31 -6.420 -8.648 6.192 1.00 15.41 C ATOM 527 O LYS A 31 -7.268 -9.428 6.640 1.00 32.24 O ATOM 528 CB LYS A 31 -5.229 -6.878 7.583 1.00 23.11 C ATOM 529 CG LYS A 31 -6.328 -6.653 8.644 1.00 43.42 C ATOM 530 CD LYS A 31 -6.051 -7.418 9.960 1.00 11.11 C ATOM 531 CE LYS A 31 -7.087 -7.101 11.051 1.00 64.32 C ATOM 532 NZ LYS A 31 -6.761 -7.758 12.341 1.00 25.22 N ATOM 0 H LYS A 31 -3.600 -7.522 5.803 1.00 4.04 H new ATOM 0 HA LYS A 31 -5.060 -9.035 7.817 1.00 51.25 H new ATOM 0 HB2 LYS A 31 -4.266 -6.623 8.025 1.00 23.11 H new ATOM 0 HB3 LYS A 31 -5.396 -6.183 6.760 1.00 23.11 H new ATOM 0 HG2 LYS A 31 -6.408 -5.587 8.858 1.00 43.42 H new ATOM 0 HG3 LYS A 31 -7.289 -6.970 8.239 1.00 43.42 H new ATOM 0 HD2 LYS A 31 -6.053 -8.490 9.761 1.00 11.11 H new ATOM 0 HD3 LYS A 31 -5.055 -7.163 10.323 1.00 11.11 H new ATOM 0 HE2 LYS A 31 -7.139 -6.022 11.198 1.00 64.32 H new ATOM 0 HE3 LYS A 31 -8.073 -7.426 10.719 1.00 64.32 H new ATOM 0 HZ1 LYS A 31 -7.486 -7.516 13.047 1.00 25.22 H new ATOM 0 HZ2 LYS A 31 -6.736 -8.789 12.209 1.00 25.22 H new ATOM 0 HZ3 LYS A 31 -5.832 -7.429 12.673 1.00 25.22 H new ATOM 546 N ARG A 32 -6.546 -8.032 5.000 1.00 63.31 N ATOM 547 CA ARG A 32 -7.717 -8.203 4.103 1.00 53.33 C ATOM 548 C ARG A 32 -7.366 -9.078 2.874 1.00 5.52 C ATOM 549 O ARG A 32 -7.919 -10.171 2.690 1.00 24.12 O ATOM 550 CB ARG A 32 -8.223 -6.816 3.619 1.00 25.32 C ATOM 551 CG ARG A 32 -8.726 -5.878 4.736 1.00 75.43 C ATOM 552 CD ARG A 32 -9.265 -4.551 4.177 1.00 35.22 C ATOM 553 NE ARG A 32 -9.907 -3.720 5.211 1.00 10.13 N ATOM 554 CZ ARG A 32 -11.069 -3.109 5.086 1.00 71.00 C ATOM 555 NH1 ARG A 32 -11.792 -3.249 4.019 1.00 42.21 N ATOM 556 NH2 ARG A 32 -11.506 -2.376 6.049 1.00 64.24 N ATOM 0 H ARG A 32 -5.839 -7.399 4.627 1.00 63.31 H new ATOM 0 HA ARG A 32 -8.499 -8.706 4.671 1.00 53.33 H new ATOM 0 HB2 ARG A 32 -7.415 -6.318 3.084 1.00 25.32 H new ATOM 0 HB3 ARG A 32 -9.031 -6.970 2.904 1.00 25.32 H new ATOM 0 HG2 ARG A 32 -9.512 -6.378 5.302 1.00 75.43 H new ATOM 0 HG3 ARG A 32 -7.912 -5.674 5.432 1.00 75.43 H new ATOM 0 HD2 ARG A 32 -8.446 -3.992 3.724 1.00 35.22 H new ATOM 0 HD3 ARG A 32 -9.985 -4.760 3.385 1.00 35.22 H new ATOM 0 HE ARG A 32 -9.412 -3.608 6.096 1.00 10.13 H new ATOM 0 HH11 ARG A 32 -11.465 -3.841 3.255 1.00 42.21 H new ATOM 0 HH12 ARG A 32 -12.688 -2.767 3.943 1.00 42.21 H new ATOM 0 HH21 ARG A 32 -10.955 -2.271 6.901 1.00 64.24 H new ATOM 0 HH22 ARG A 32 -12.404 -1.900 5.961 1.00 64.24 H new ATOM 570 N GLY A 33 -6.438 -8.571 2.044 1.00 0.23 N ATOM 571 CA GLY A 33 -6.099 -9.177 0.745 1.00 32.11 C ATOM 572 C GLY A 33 -5.954 -8.114 -0.358 1.00 71.12 C ATOM 573 O GLY A 33 -6.551 -7.041 -0.239 1.00 70.13 O ATOM 0 H GLY A 33 -5.902 -7.729 2.255 1.00 0.23 H new ATOM 0 HA2 GLY A 33 -5.168 -9.736 0.836 1.00 32.11 H new ATOM 0 HA3 GLY A 33 -6.873 -9.891 0.463 1.00 32.11 H new ATOM 577 N PRO A 34 -5.156 -8.372 -1.446 1.00 32.40 N ATOM 578 CA PRO A 34 -5.020 -7.432 -2.601 1.00 1.34 C ATOM 579 C PRO A 34 -6.380 -7.105 -3.289 1.00 12.02 C ATOM 580 O PRO A 34 -6.980 -7.968 -3.945 1.00 44.31 O ATOM 581 CB PRO A 34 -4.064 -8.186 -3.569 1.00 21.44 C ATOM 582 CG PRO A 34 -3.314 -9.141 -2.691 1.00 42.10 C ATOM 583 CD PRO A 34 -4.305 -9.576 -1.629 1.00 34.35 C ATOM 0 HA PRO A 34 -4.644 -6.458 -2.287 1.00 1.34 H new ATOM 0 HB2 PRO A 34 -4.620 -8.713 -4.344 1.00 21.44 H new ATOM 0 HB3 PRO A 34 -3.387 -7.497 -4.074 1.00 21.44 H new ATOM 0 HG2 PRO A 34 -2.949 -9.995 -3.261 1.00 42.10 H new ATOM 0 HG3 PRO A 34 -2.443 -8.662 -2.243 1.00 42.10 H new ATOM 0 HD2 PRO A 34 -4.890 -10.437 -1.952 1.00 34.35 H new ATOM 0 HD3 PRO A 34 -3.805 -9.860 -0.703 1.00 34.35 H new ATOM 591 N SER A 35 -6.857 -5.860 -3.105 1.00 31.45 N ATOM 592 CA SER A 35 -8.157 -5.396 -3.651 1.00 22.43 C ATOM 593 C SER A 35 -8.186 -3.869 -3.805 1.00 40.34 C ATOM 594 O SER A 35 -7.471 -3.155 -3.099 1.00 61.42 O ATOM 595 CB SER A 35 -9.322 -5.833 -2.727 1.00 13.34 C ATOM 596 OG SER A 35 -10.585 -5.382 -3.215 1.00 71.43 O ATOM 0 H SER A 35 -6.358 -5.145 -2.576 1.00 31.45 H new ATOM 0 HA SER A 35 -8.277 -5.852 -4.634 1.00 22.43 H new ATOM 0 HB2 SER A 35 -9.332 -6.920 -2.644 1.00 13.34 H new ATOM 0 HB3 SER A 35 -9.158 -5.438 -1.724 1.00 13.34 H new ATOM 0 HG SER A 35 -11.295 -5.678 -2.608 1.00 71.43 H new ATOM 602 N SER A 36 -9.040 -3.383 -4.722 1.00 53.52 N ATOM 603 CA SER A 36 -9.324 -1.936 -4.893 1.00 23.33 C ATOM 604 C SER A 36 -9.975 -1.338 -3.621 1.00 45.01 C ATOM 605 O SER A 36 -9.728 -0.175 -3.273 1.00 73.31 O ATOM 606 CB SER A 36 -10.235 -1.718 -6.122 1.00 11.22 C ATOM 607 OG SER A 36 -11.432 -2.477 -6.021 1.00 3.34 O ATOM 0 H SER A 36 -9.557 -3.978 -5.369 1.00 53.52 H new ATOM 0 HA SER A 36 -8.378 -1.419 -5.056 1.00 23.33 H new ATOM 0 HB2 SER A 36 -10.480 -0.660 -6.212 1.00 11.22 H new ATOM 0 HB3 SER A 36 -9.699 -2.000 -7.029 1.00 11.22 H new ATOM 0 HG SER A 36 -11.988 -2.317 -6.812 1.00 3.34 H new ATOM 613 N LYS A 37 -10.788 -2.162 -2.927 1.00 71.34 N ATOM 614 CA LYS A 37 -11.383 -1.811 -1.616 1.00 23.24 C ATOM 615 C LYS A 37 -10.286 -1.623 -0.537 1.00 42.32 C ATOM 616 O LYS A 37 -10.401 -0.774 0.351 1.00 25.34 O ATOM 617 CB LYS A 37 -12.371 -2.911 -1.150 1.00 52.23 C ATOM 618 CG LYS A 37 -13.551 -3.189 -2.109 1.00 53.45 C ATOM 619 CD LYS A 37 -14.528 -4.247 -1.541 1.00 73.35 C ATOM 620 CE LYS A 37 -15.695 -4.565 -2.493 1.00 4.22 C ATOM 621 NZ LYS A 37 -16.499 -3.357 -2.834 1.00 3.45 N ATOM 0 H LYS A 37 -11.052 -3.090 -3.258 1.00 71.34 H new ATOM 0 HA LYS A 37 -11.920 -0.871 -1.744 1.00 23.24 H new ATOM 0 HB2 LYS A 37 -11.815 -3.838 -1.006 1.00 52.23 H new ATOM 0 HB3 LYS A 37 -12.774 -2.626 -0.178 1.00 52.23 H new ATOM 0 HG2 LYS A 37 -14.091 -2.261 -2.296 1.00 53.45 H new ATOM 0 HG3 LYS A 37 -13.164 -3.532 -3.069 1.00 53.45 H new ATOM 0 HD2 LYS A 37 -13.978 -5.164 -1.331 1.00 73.35 H new ATOM 0 HD3 LYS A 37 -14.928 -3.891 -0.592 1.00 73.35 H new ATOM 0 HE2 LYS A 37 -15.302 -5.007 -3.409 1.00 4.22 H new ATOM 0 HE3 LYS A 37 -16.343 -5.310 -2.032 1.00 4.22 H new ATOM 0 HZ1 LYS A 37 -17.329 -3.639 -3.393 1.00 3.45 H new ATOM 0 HZ2 LYS A 37 -16.813 -2.891 -1.959 1.00 3.45 H new ATOM 0 HZ3 LYS A 37 -15.916 -2.697 -3.388 1.00 3.45 H new ATOM 635 N THR A 38 -9.205 -2.415 -0.656 1.00 55.42 N ATOM 636 CA THR A 38 -8.094 -2.422 0.318 1.00 41.44 C ATOM 637 C THR A 38 -7.103 -1.281 0.004 1.00 12.20 C ATOM 638 O THR A 38 -6.455 -0.753 0.899 1.00 50.42 O ATOM 639 CB THR A 38 -7.366 -3.810 0.332 1.00 32.35 C ATOM 640 OG1 THR A 38 -8.341 -4.849 0.559 1.00 24.04 O ATOM 641 CG2 THR A 38 -6.274 -3.909 1.421 1.00 53.24 C ATOM 0 H THR A 38 -9.075 -3.068 -1.429 1.00 55.42 H new ATOM 0 HA THR A 38 -8.507 -2.257 1.313 1.00 41.44 H new ATOM 0 HB THR A 38 -6.875 -3.925 -0.634 1.00 32.35 H new ATOM 0 HG1 THR A 38 -7.946 -5.720 0.345 1.00 24.04 H new ATOM 0 HG21 THR A 38 -5.807 -4.893 1.380 1.00 53.24 H new ATOM 0 HG22 THR A 38 -5.519 -3.142 1.250 1.00 53.24 H new ATOM 0 HG23 THR A 38 -6.725 -3.762 2.403 1.00 53.24 H new ATOM 649 N PHE A 39 -7.025 -0.888 -1.284 1.00 55.23 N ATOM 650 CA PHE A 39 -6.249 0.294 -1.727 1.00 42.40 C ATOM 651 C PHE A 39 -6.911 1.601 -1.238 1.00 32.21 C ATOM 652 O PHE A 39 -6.228 2.568 -0.899 1.00 32.33 O ATOM 653 CB PHE A 39 -6.116 0.316 -3.274 1.00 63.34 C ATOM 654 CG PHE A 39 -5.378 -0.878 -3.889 1.00 44.14 C ATOM 655 CD1 PHE A 39 -4.386 -1.559 -3.185 1.00 31.03 C ATOM 656 CD2 PHE A 39 -5.681 -1.313 -5.183 1.00 23.14 C ATOM 657 CE1 PHE A 39 -3.733 -2.634 -3.746 1.00 23.24 C ATOM 658 CE2 PHE A 39 -5.021 -2.391 -5.744 1.00 62.10 C ATOM 659 CZ PHE A 39 -4.049 -3.050 -5.024 1.00 33.32 C ATOM 0 H PHE A 39 -7.495 -1.377 -2.045 1.00 55.23 H new ATOM 0 HA PHE A 39 -5.253 0.222 -1.290 1.00 42.40 H new ATOM 0 HB2 PHE A 39 -7.115 0.365 -3.707 1.00 63.34 H new ATOM 0 HB3 PHE A 39 -5.598 1.230 -3.564 1.00 63.34 H new ATOM 0 HD1 PHE A 39 -4.126 -1.239 -2.187 1.00 31.03 H new ATOM 0 HD2 PHE A 39 -6.442 -0.800 -5.753 1.00 23.14 H new ATOM 0 HE1 PHE A 39 -2.971 -3.154 -3.184 1.00 23.24 H new ATOM 0 HE2 PHE A 39 -5.267 -2.715 -6.744 1.00 62.10 H new ATOM 0 HZ PHE A 39 -3.533 -3.893 -5.460 1.00 33.32 H new ATOM 669 N ALA A 40 -8.256 1.606 -1.225 1.00 11.30 N ATOM 670 CA ALA A 40 -9.062 2.713 -0.665 1.00 73.20 C ATOM 671 C ALA A 40 -8.880 2.808 0.874 1.00 30.53 C ATOM 672 O ALA A 40 -8.795 3.900 1.448 1.00 64.32 O ATOM 673 CB ALA A 40 -10.537 2.492 -1.018 1.00 73.14 C ATOM 0 H ALA A 40 -8.818 0.843 -1.602 1.00 11.30 H new ATOM 0 HA ALA A 40 -8.722 3.654 -1.098 1.00 73.20 H new ATOM 0 HB1 ALA A 40 -11.135 3.305 -0.607 1.00 73.14 H new ATOM 0 HB2 ALA A 40 -10.652 2.468 -2.102 1.00 73.14 H new ATOM 0 HB3 ALA A 40 -10.874 1.545 -0.596 1.00 73.14 H new ATOM 679 N TYR A 41 -8.826 1.631 1.515 1.00 34.35 N ATOM 680 CA TYR A 41 -8.579 1.479 2.969 1.00 52.13 C ATOM 681 C TYR A 41 -7.149 1.950 3.367 1.00 73.12 C ATOM 682 O TYR A 41 -6.955 2.569 4.414 1.00 53.33 O ATOM 683 CB TYR A 41 -8.816 -0.006 3.336 1.00 5.04 C ATOM 684 CG TYR A 41 -8.468 -0.414 4.773 1.00 44.12 C ATOM 685 CD1 TYR A 41 -9.114 0.167 5.870 1.00 62.12 C ATOM 686 CD2 TYR A 41 -7.506 -1.395 5.032 1.00 10.43 C ATOM 687 CE1 TYR A 41 -8.823 -0.228 7.162 1.00 22.45 C ATOM 688 CE2 TYR A 41 -7.213 -1.784 6.320 1.00 4.45 C ATOM 689 CZ TYR A 41 -7.866 -1.196 7.381 1.00 53.21 C ATOM 690 OH TYR A 41 -7.585 -1.605 8.669 1.00 33.24 O ATOM 0 H TYR A 41 -8.954 0.740 1.036 1.00 34.35 H new ATOM 0 HA TYR A 41 -9.265 2.115 3.529 1.00 52.13 H new ATOM 0 HB2 TYR A 41 -9.866 -0.239 3.159 1.00 5.04 H new ATOM 0 HB3 TYR A 41 -8.233 -0.624 2.654 1.00 5.04 H new ATOM 0 HD1 TYR A 41 -9.853 0.937 5.704 1.00 62.12 H new ATOM 0 HD2 TYR A 41 -6.983 -1.856 4.207 1.00 10.43 H new ATOM 0 HE1 TYR A 41 -9.343 0.220 7.996 1.00 22.45 H new ATOM 0 HE2 TYR A 41 -6.472 -2.549 6.498 1.00 4.45 H new ATOM 0 HH TYR A 41 -6.623 -1.766 8.758 1.00 33.24 H new ATOM 700 N LEU A 42 -6.167 1.635 2.512 1.00 45.21 N ATOM 701 CA LEU A 42 -4.756 2.070 2.666 1.00 60.52 C ATOM 702 C LEU A 42 -4.568 3.567 2.345 1.00 71.03 C ATOM 703 O LEU A 42 -3.665 4.218 2.887 1.00 72.14 O ATOM 704 CB LEU A 42 -3.854 1.197 1.766 1.00 15.23 C ATOM 705 CG LEU A 42 -3.549 -0.221 2.324 1.00 62.43 C ATOM 706 CD1 LEU A 42 -2.921 -1.142 1.254 1.00 12.42 C ATOM 707 CD2 LEU A 42 -2.650 -0.094 3.570 1.00 64.14 C ATOM 0 H LEU A 42 -6.323 1.064 1.681 1.00 45.21 H new ATOM 0 HA LEU A 42 -4.471 1.939 3.710 1.00 60.52 H new ATOM 0 HB2 LEU A 42 -4.330 1.093 0.791 1.00 15.23 H new ATOM 0 HB3 LEU A 42 -2.911 1.719 1.606 1.00 15.23 H new ATOM 0 HG LEU A 42 -4.488 -0.693 2.612 1.00 62.43 H new ATOM 0 HD11 LEU A 42 -2.724 -2.122 1.688 1.00 12.42 H new ATOM 0 HD12 LEU A 42 -3.609 -1.248 0.415 1.00 12.42 H new ATOM 0 HD13 LEU A 42 -1.985 -0.707 0.903 1.00 12.42 H new ATOM 0 HD21 LEU A 42 -2.433 -1.087 3.965 1.00 64.14 H new ATOM 0 HD22 LEU A 42 -1.717 0.399 3.297 1.00 64.14 H new ATOM 0 HD23 LEU A 42 -3.163 0.495 4.330 1.00 64.14 H new ATOM 719 N ALA A 43 -5.419 4.097 1.449 1.00 51.33 N ATOM 720 CA ALA A 43 -5.490 5.548 1.170 1.00 15.31 C ATOM 721 C ALA A 43 -5.941 6.315 2.428 1.00 55.25 C ATOM 722 O ALA A 43 -5.432 7.397 2.728 1.00 1.52 O ATOM 723 CB ALA A 43 -6.443 5.818 -0.002 1.00 12.54 C ATOM 0 H ALA A 43 -6.073 3.539 0.900 1.00 51.33 H new ATOM 0 HA ALA A 43 -4.496 5.901 0.893 1.00 15.31 H new ATOM 0 HB1 ALA A 43 -6.486 6.890 -0.197 1.00 12.54 H new ATOM 0 HB2 ALA A 43 -6.081 5.302 -0.891 1.00 12.54 H new ATOM 0 HB3 ALA A 43 -7.440 5.455 0.248 1.00 12.54 H new ATOM 729 N ALA A 44 -6.895 5.721 3.163 1.00 13.43 N ATOM 730 CA ALA A 44 -7.382 6.254 4.454 1.00 23.21 C ATOM 731 C ALA A 44 -6.328 6.098 5.582 1.00 43.33 C ATOM 732 O ALA A 44 -6.103 7.026 6.366 1.00 10.24 O ATOM 733 CB ALA A 44 -8.689 5.547 4.847 1.00 11.41 C ATOM 0 H ALA A 44 -7.354 4.855 2.881 1.00 13.43 H new ATOM 0 HA ALA A 44 -7.565 7.321 4.327 1.00 23.21 H new ATOM 0 HB1 ALA A 44 -9.045 5.942 5.799 1.00 11.41 H new ATOM 0 HB2 ALA A 44 -9.442 5.720 4.078 1.00 11.41 H new ATOM 0 HB3 ALA A 44 -8.509 4.476 4.944 1.00 11.41 H new ATOM 739 N LYS A 45 -5.684 4.917 5.632 1.00 12.02 N ATOM 740 CA LYS A 45 -4.754 4.524 6.724 1.00 31.13 C ATOM 741 C LYS A 45 -3.430 5.337 6.685 1.00 24.33 C ATOM 742 O LYS A 45 -2.903 5.736 7.728 1.00 14.55 O ATOM 743 CB LYS A 45 -4.471 2.987 6.636 1.00 21.52 C ATOM 744 CG LYS A 45 -3.799 2.359 7.884 1.00 71.14 C ATOM 745 CD LYS A 45 -4.661 2.505 9.164 1.00 41.33 C ATOM 746 CE LYS A 45 -4.061 1.779 10.382 1.00 22.23 C ATOM 747 NZ LYS A 45 -3.971 0.309 10.180 1.00 31.15 N ATOM 0 H LYS A 45 -5.790 4.200 4.915 1.00 12.02 H new ATOM 0 HA LYS A 45 -5.230 4.751 7.678 1.00 31.13 H new ATOM 0 HB2 LYS A 45 -5.414 2.472 6.455 1.00 21.52 H new ATOM 0 HB3 LYS A 45 -3.835 2.801 5.770 1.00 21.52 H new ATOM 0 HG2 LYS A 45 -3.610 1.302 7.697 1.00 71.14 H new ATOM 0 HG3 LYS A 45 -2.831 2.832 8.047 1.00 71.14 H new ATOM 0 HD2 LYS A 45 -4.775 3.563 9.399 1.00 41.33 H new ATOM 0 HD3 LYS A 45 -5.659 2.112 8.970 1.00 41.33 H new ATOM 0 HE2 LYS A 45 -3.066 2.176 10.584 1.00 22.23 H new ATOM 0 HE3 LYS A 45 -4.672 1.985 11.261 1.00 22.23 H new ATOM 0 HZ1 LYS A 45 -4.403 -0.180 10.990 1.00 31.15 H new ATOM 0 HZ2 LYS A 45 -4.474 0.047 9.309 1.00 31.15 H new ATOM 0 HZ3 LYS A 45 -2.972 0.030 10.100 1.00 31.15 H new ATOM 761 N LEU A 46 -2.905 5.578 5.471 1.00 1.45 N ATOM 762 CA LEU A 46 -1.643 6.339 5.255 1.00 40.35 C ATOM 763 C LEU A 46 -1.888 7.807 4.837 1.00 75.43 C ATOM 764 O LEU A 46 -0.917 8.561 4.656 1.00 51.15 O ATOM 765 CB LEU A 46 -0.788 5.625 4.173 1.00 10.35 C ATOM 766 CG LEU A 46 -0.215 4.235 4.571 1.00 72.23 C ATOM 767 CD1 LEU A 46 0.545 3.592 3.397 1.00 72.21 C ATOM 768 CD2 LEU A 46 0.684 4.356 5.825 1.00 61.10 C ATOM 0 H LEU A 46 -3.337 5.254 4.606 1.00 1.45 H new ATOM 0 HA LEU A 46 -1.115 6.363 6.208 1.00 40.35 H new ATOM 0 HB2 LEU A 46 -1.398 5.503 3.278 1.00 10.35 H new ATOM 0 HB3 LEU A 46 0.044 6.277 3.906 1.00 10.35 H new ATOM 0 HG LEU A 46 -1.050 3.580 4.817 1.00 72.23 H new ATOM 0 HD11 LEU A 46 0.935 2.621 3.704 1.00 72.21 H new ATOM 0 HD12 LEU A 46 -0.132 3.461 2.553 1.00 72.21 H new ATOM 0 HD13 LEU A 46 1.372 4.238 3.101 1.00 72.21 H new ATOM 0 HD21 LEU A 46 1.076 3.373 6.088 1.00 61.10 H new ATOM 0 HD22 LEU A 46 1.512 5.032 5.615 1.00 61.10 H new ATOM 0 HD23 LEU A 46 0.098 4.748 6.656 1.00 61.10 H new ATOM 780 N ASP A 47 -3.178 8.186 4.652 1.00 72.44 N ATOM 781 CA ASP A 47 -3.597 9.542 4.191 1.00 62.41 C ATOM 782 C ASP A 47 -3.018 9.895 2.787 1.00 71.33 C ATOM 783 O ASP A 47 -2.888 11.070 2.422 1.00 4.31 O ATOM 784 CB ASP A 47 -3.246 10.616 5.256 1.00 42.12 C ATOM 785 CG ASP A 47 -3.942 10.344 6.600 1.00 23.24 C ATOM 786 OD1 ASP A 47 -5.125 10.723 6.758 1.00 42.23 O ATOM 787 OD2 ASP A 47 -3.320 9.738 7.504 1.00 4.10 O ATOM 0 H ASP A 47 -3.964 7.558 4.819 1.00 72.44 H new ATOM 0 HA ASP A 47 -4.681 9.530 4.075 1.00 62.41 H new ATOM 0 HB2 ASP A 47 -2.166 10.639 5.405 1.00 42.12 H new ATOM 0 HB3 ASP A 47 -3.539 11.600 4.889 1.00 42.12 H new ATOM 792 N LYS A 48 -2.714 8.845 1.998 1.00 52.31 N ATOM 793 CA LYS A 48 -2.207 8.965 0.609 1.00 32.24 C ATOM 794 C LYS A 48 -3.380 8.877 -0.401 1.00 22.53 C ATOM 795 O LYS A 48 -4.515 8.581 -0.018 1.00 14.22 O ATOM 796 CB LYS A 48 -1.177 7.830 0.325 1.00 71.15 C ATOM 797 CG LYS A 48 0.042 7.785 1.278 1.00 5.32 C ATOM 798 CD LYS A 48 0.961 9.025 1.166 1.00 22.12 C ATOM 799 CE LYS A 48 2.242 8.891 2.015 1.00 3.20 C ATOM 800 NZ LYS A 48 1.946 8.685 3.463 1.00 60.31 N ATOM 0 H LYS A 48 -2.813 7.878 2.307 1.00 52.31 H new ATOM 0 HA LYS A 48 -1.718 9.932 0.494 1.00 32.24 H new ATOM 0 HB2 LYS A 48 -1.694 6.872 0.379 1.00 71.15 H new ATOM 0 HB3 LYS A 48 -0.814 7.940 -0.697 1.00 71.15 H new ATOM 0 HG2 LYS A 48 -0.313 7.698 2.305 1.00 5.32 H new ATOM 0 HG3 LYS A 48 0.626 6.890 1.065 1.00 5.32 H new ATOM 0 HD2 LYS A 48 1.235 9.176 0.122 1.00 22.12 H new ATOM 0 HD3 LYS A 48 0.410 9.911 1.483 1.00 22.12 H new ATOM 0 HE2 LYS A 48 2.834 8.054 1.645 1.00 3.20 H new ATOM 0 HE3 LYS A 48 2.849 9.788 1.895 1.00 3.20 H new ATOM 0 HZ1 LYS A 48 2.435 9.411 4.024 1.00 60.31 H new ATOM 0 HZ2 LYS A 48 0.921 8.758 3.622 1.00 60.31 H new ATOM 0 HZ3 LYS A 48 2.275 7.742 3.754 1.00 60.31 H new ATOM 814 N ASN A 49 -3.106 9.136 -1.694 1.00 31.41 N ATOM 815 CA ASN A 49 -4.118 8.964 -2.768 1.00 43.44 C ATOM 816 C ASN A 49 -4.307 7.455 -3.088 1.00 33.24 C ATOM 817 O ASN A 49 -3.329 6.705 -3.029 1.00 13.01 O ATOM 818 CB ASN A 49 -3.690 9.727 -4.049 1.00 52.50 C ATOM 819 CG ASN A 49 -3.516 11.231 -3.823 1.00 12.05 C ATOM 820 OD1 ASN A 49 -4.460 12.002 -3.951 1.00 62.40 O ATOM 821 ND2 ASN A 49 -2.308 11.662 -3.500 1.00 64.31 N ATOM 0 H ASN A 49 -2.198 9.464 -2.025 1.00 31.41 H new ATOM 0 HA ASN A 49 -5.065 9.376 -2.418 1.00 43.44 H new ATOM 0 HB2 ASN A 49 -2.752 9.310 -4.417 1.00 52.50 H new ATOM 0 HB3 ASN A 49 -4.437 9.567 -4.827 1.00 52.50 H new ATOM 0 HD21 ASN A 49 -2.145 12.658 -3.351 1.00 64.31 H new ATOM 0 HD22 ASN A 49 -1.540 10.999 -3.400 1.00 64.31 H new ATOM 828 N PRO A 50 -5.555 6.979 -3.438 1.00 22.22 N ATOM 829 CA PRO A 50 -5.796 5.547 -3.797 1.00 11.55 C ATOM 830 C PRO A 50 -4.970 5.097 -5.031 1.00 20.53 C ATOM 831 O PRO A 50 -4.597 3.927 -5.159 1.00 42.13 O ATOM 832 CB PRO A 50 -7.325 5.492 -4.086 1.00 71.05 C ATOM 833 CG PRO A 50 -7.892 6.717 -3.422 1.00 21.12 C ATOM 834 CD PRO A 50 -6.812 7.775 -3.515 1.00 73.32 C ATOM 0 HA PRO A 50 -5.486 4.869 -3.002 1.00 11.55 H new ATOM 0 HB2 PRO A 50 -7.524 5.496 -5.158 1.00 71.05 H new ATOM 0 HB3 PRO A 50 -7.770 4.583 -3.682 1.00 71.05 H new ATOM 0 HG2 PRO A 50 -8.804 7.045 -3.920 1.00 21.12 H new ATOM 0 HG3 PRO A 50 -8.152 6.514 -2.383 1.00 21.12 H new ATOM 0 HD2 PRO A 50 -6.877 8.337 -4.446 1.00 73.32 H new ATOM 0 HD3 PRO A 50 -6.883 8.497 -2.701 1.00 73.32 H new ATOM 842 N ASN A 51 -4.684 6.074 -5.915 1.00 61.32 N ATOM 843 CA ASN A 51 -3.863 5.883 -7.133 1.00 41.11 C ATOM 844 C ASN A 51 -2.366 5.702 -6.761 1.00 13.11 C ATOM 845 O ASN A 51 -1.654 4.891 -7.358 1.00 5.02 O ATOM 846 CB ASN A 51 -4.031 7.099 -8.089 1.00 1.24 C ATOM 847 CG ASN A 51 -5.495 7.446 -8.411 1.00 1.43 C ATOM 848 OD1 ASN A 51 -6.378 7.344 -7.568 1.00 71.35 O ATOM 849 ND2 ASN A 51 -5.774 7.843 -9.637 1.00 1.20 N ATOM 0 H ASN A 51 -5.020 7.031 -5.804 1.00 61.32 H new ATOM 0 HA ASN A 51 -4.205 4.981 -7.641 1.00 41.11 H new ATOM 0 HB2 ASN A 51 -3.553 7.969 -7.640 1.00 1.24 H new ATOM 0 HB3 ASN A 51 -3.505 6.891 -9.020 1.00 1.24 H new ATOM 0 HD21 ASN A 51 -6.735 8.070 -9.893 1.00 1.20 H new ATOM 0 HD22 ASN A 51 -5.029 7.924 -10.329 1.00 1.20 H new ATOM 856 N GLN A 52 -1.913 6.489 -5.760 1.00 22.15 N ATOM 857 CA GLN A 52 -0.559 6.366 -5.168 1.00 32.31 C ATOM 858 C GLN A 52 -0.356 4.998 -4.468 1.00 53.03 C ATOM 859 O GLN A 52 0.726 4.409 -4.540 1.00 23.14 O ATOM 860 CB GLN A 52 -0.301 7.534 -4.163 1.00 64.32 C ATOM 861 CG GLN A 52 0.070 8.889 -4.800 1.00 63.03 C ATOM 862 CD GLN A 52 1.394 8.843 -5.576 1.00 73.15 C ATOM 863 OE1 GLN A 52 2.469 9.054 -5.017 1.00 33.33 O ATOM 864 NE2 GLN A 52 1.327 8.576 -6.865 1.00 71.45 N ATOM 0 H GLN A 52 -2.475 7.228 -5.338 1.00 22.15 H new ATOM 0 HA GLN A 52 0.163 6.427 -5.982 1.00 32.31 H new ATOM 0 HB2 GLN A 52 -1.195 7.671 -3.555 1.00 64.32 H new ATOM 0 HB3 GLN A 52 0.502 7.238 -3.487 1.00 64.32 H new ATOM 0 HG2 GLN A 52 -0.729 9.199 -5.473 1.00 63.03 H new ATOM 0 HG3 GLN A 52 0.139 9.645 -4.018 1.00 63.03 H new ATOM 0 HE21 GLN A 52 0.422 8.405 -7.304 1.00 71.45 H new ATOM 0 HE22 GLN A 52 2.180 8.541 -7.423 1.00 71.45 H new ATOM 873 N VAL A 53 -1.412 4.511 -3.795 1.00 12.41 N ATOM 874 CA VAL A 53 -1.389 3.222 -3.074 1.00 10.13 C ATOM 875 C VAL A 53 -1.324 2.017 -4.047 1.00 3.52 C ATOM 876 O VAL A 53 -0.504 1.117 -3.858 1.00 52.30 O ATOM 877 CB VAL A 53 -2.635 3.078 -2.129 1.00 64.53 C ATOM 878 CG1 VAL A 53 -2.701 1.668 -1.494 1.00 53.15 C ATOM 879 CG2 VAL A 53 -2.634 4.177 -1.037 1.00 73.11 C ATOM 0 H VAL A 53 -2.306 4.998 -3.734 1.00 12.41 H new ATOM 0 HA VAL A 53 -0.484 3.218 -2.467 1.00 10.13 H new ATOM 0 HB VAL A 53 -3.529 3.209 -2.739 1.00 64.53 H new ATOM 0 HG11 VAL A 53 -3.575 1.601 -0.846 1.00 53.15 H new ATOM 0 HG12 VAL A 53 -2.775 0.918 -2.281 1.00 53.15 H new ATOM 0 HG13 VAL A 53 -1.800 1.491 -0.907 1.00 53.15 H new ATOM 0 HG21 VAL A 53 -3.507 4.054 -0.396 1.00 73.11 H new ATOM 0 HG22 VAL A 53 -1.728 4.092 -0.436 1.00 73.11 H new ATOM 0 HG23 VAL A 53 -2.665 5.159 -1.509 1.00 73.11 H new ATOM 889 N SER A 54 -2.205 2.010 -5.071 1.00 54.31 N ATOM 890 CA SER A 54 -2.250 0.933 -6.098 1.00 71.32 C ATOM 891 C SER A 54 -0.894 0.791 -6.830 1.00 1.21 C ATOM 892 O SER A 54 -0.412 -0.323 -7.046 1.00 63.40 O ATOM 893 CB SER A 54 -3.383 1.197 -7.119 1.00 55.20 C ATOM 894 OG SER A 54 -3.202 2.433 -7.794 1.00 33.52 O ATOM 0 H SER A 54 -2.901 2.742 -5.213 1.00 54.31 H new ATOM 0 HA SER A 54 -2.454 -0.004 -5.580 1.00 71.32 H new ATOM 0 HB2 SER A 54 -3.414 0.386 -7.846 1.00 55.20 H new ATOM 0 HB3 SER A 54 -4.344 1.200 -6.604 1.00 55.20 H new ATOM 0 HG SER A 54 -2.683 3.042 -7.228 1.00 33.52 H new ATOM 900 N GLU A 55 -0.284 1.937 -7.179 1.00 34.23 N ATOM 901 CA GLU A 55 1.076 1.981 -7.763 1.00 55.03 C ATOM 902 C GLU A 55 2.146 1.413 -6.798 1.00 1.32 C ATOM 903 O GLU A 55 2.900 0.505 -7.168 1.00 44.21 O ATOM 904 CB GLU A 55 1.441 3.435 -8.172 1.00 11.23 C ATOM 905 CG GLU A 55 0.805 3.910 -9.494 1.00 54.33 C ATOM 906 CD GLU A 55 1.321 3.124 -10.717 1.00 71.11 C ATOM 907 OE1 GLU A 55 2.455 3.398 -11.171 1.00 34.45 O ATOM 908 OE2 GLU A 55 0.621 2.210 -11.204 1.00 3.44 O ATOM 0 H GLU A 55 -0.713 2.856 -7.067 1.00 34.23 H new ATOM 0 HA GLU A 55 1.067 1.347 -8.650 1.00 55.03 H new ATOM 0 HB2 GLU A 55 1.134 4.111 -7.373 1.00 11.23 H new ATOM 0 HB3 GLU A 55 2.525 3.513 -8.257 1.00 11.23 H new ATOM 0 HG2 GLU A 55 -0.278 3.805 -9.430 1.00 54.33 H new ATOM 0 HG3 GLU A 55 1.015 4.970 -9.633 1.00 54.33 H new ATOM 915 N ARG A 56 2.173 1.931 -5.557 1.00 63.11 N ATOM 916 CA ARG A 56 3.211 1.576 -4.558 1.00 64.24 C ATOM 917 C ARG A 56 3.131 0.082 -4.137 1.00 1.42 C ATOM 918 O ARG A 56 4.151 -0.537 -3.834 1.00 11.54 O ATOM 919 CB ARG A 56 3.100 2.497 -3.319 1.00 3.44 C ATOM 920 CG ARG A 56 4.308 2.421 -2.362 1.00 3.24 C ATOM 921 CD ARG A 56 5.613 2.928 -3.008 1.00 3.45 C ATOM 922 NE ARG A 56 6.745 2.837 -2.076 1.00 13.42 N ATOM 923 CZ ARG A 56 8.013 3.003 -2.380 1.00 1.33 C ATOM 924 NH1 ARG A 56 8.395 3.344 -3.574 1.00 73.43 N ATOM 925 NH2 ARG A 56 8.900 2.826 -1.465 1.00 43.42 N ATOM 0 H ARG A 56 1.485 2.602 -5.215 1.00 63.11 H new ATOM 0 HA ARG A 56 4.183 1.726 -5.028 1.00 64.24 H new ATOM 0 HB2 ARG A 56 2.982 3.527 -3.656 1.00 3.44 H new ATOM 0 HB3 ARG A 56 2.197 2.237 -2.767 1.00 3.44 H new ATOM 0 HG2 ARG A 56 4.097 3.010 -1.470 1.00 3.24 H new ATOM 0 HG3 ARG A 56 4.445 1.389 -2.038 1.00 3.24 H new ATOM 0 HD2 ARG A 56 5.829 2.343 -3.902 1.00 3.45 H new ATOM 0 HD3 ARG A 56 5.485 3.962 -3.327 1.00 3.45 H new ATOM 0 HE ARG A 56 6.527 2.625 -1.102 1.00 13.42 H new ATOM 0 HH11 ARG A 56 7.703 3.491 -4.308 1.00 73.43 H new ATOM 0 HH12 ARG A 56 9.387 3.465 -3.777 1.00 73.43 H new ATOM 0 HH21 ARG A 56 8.614 2.561 -0.522 1.00 43.42 H new ATOM 0 HH22 ARG A 56 9.889 2.950 -1.682 1.00 43.42 H new ATOM 939 N PHE A 57 1.907 -0.475 -4.148 1.00 23.43 N ATOM 940 CA PHE A 57 1.656 -1.923 -3.948 1.00 33.23 C ATOM 941 C PHE A 57 2.422 -2.762 -4.991 1.00 11.21 C ATOM 942 O PHE A 57 3.156 -3.689 -4.650 1.00 45.25 O ATOM 943 CB PHE A 57 0.129 -2.218 -4.047 1.00 3.44 C ATOM 944 CG PHE A 57 -0.235 -3.712 -4.167 1.00 22.21 C ATOM 945 CD1 PHE A 57 -0.054 -4.575 -3.098 1.00 61.23 C ATOM 946 CD2 PHE A 57 -0.751 -4.242 -5.355 1.00 51.24 C ATOM 947 CE1 PHE A 57 -0.365 -5.921 -3.201 1.00 73.02 C ATOM 948 CE2 PHE A 57 -1.063 -5.586 -5.462 1.00 64.45 C ATOM 949 CZ PHE A 57 -0.872 -6.424 -4.384 1.00 71.22 C ATOM 0 H PHE A 57 1.055 0.066 -4.296 1.00 23.43 H new ATOM 0 HA PHE A 57 2.012 -2.199 -2.955 1.00 33.23 H new ATOM 0 HB2 PHE A 57 -0.364 -1.808 -3.165 1.00 3.44 H new ATOM 0 HB3 PHE A 57 -0.273 -1.690 -4.911 1.00 3.44 H new ATOM 0 HD1 PHE A 57 0.337 -4.191 -2.167 1.00 61.23 H new ATOM 0 HD2 PHE A 57 -0.908 -3.591 -6.202 1.00 51.24 H new ATOM 0 HE1 PHE A 57 -0.211 -6.577 -2.357 1.00 73.02 H new ATOM 0 HE2 PHE A 57 -1.456 -5.978 -6.389 1.00 64.45 H new ATOM 0 HZ PHE A 57 -1.118 -7.472 -4.464 1.00 71.22 H new ATOM 959 N GLN A 58 2.232 -2.409 -6.262 1.00 1.31 N ATOM 960 CA GLN A 58 2.816 -3.134 -7.404 1.00 64.04 C ATOM 961 C GLN A 58 4.339 -2.873 -7.548 1.00 41.45 C ATOM 962 O GLN A 58 5.058 -3.687 -8.142 1.00 21.44 O ATOM 963 CB GLN A 58 2.031 -2.777 -8.683 1.00 43.30 C ATOM 964 CG GLN A 58 0.519 -3.052 -8.543 1.00 11.04 C ATOM 965 CD GLN A 58 -0.265 -2.833 -9.841 1.00 30.04 C ATOM 966 OE1 GLN A 58 -0.755 -1.743 -10.114 1.00 24.31 O ATOM 967 NE2 GLN A 58 -0.391 -3.872 -10.652 1.00 63.01 N ATOM 0 H GLN A 58 1.665 -1.607 -6.536 1.00 1.31 H new ATOM 0 HA GLN A 58 2.725 -4.206 -7.228 1.00 64.04 H new ATOM 0 HB2 GLN A 58 2.185 -1.724 -8.918 1.00 43.30 H new ATOM 0 HB3 GLN A 58 2.426 -3.352 -9.520 1.00 43.30 H new ATOM 0 HG2 GLN A 58 0.374 -4.080 -8.209 1.00 11.04 H new ATOM 0 HG3 GLN A 58 0.110 -2.404 -7.767 1.00 11.04 H new ATOM 0 HE21 GLN A 58 0.026 -4.768 -10.401 1.00 63.01 H new ATOM 0 HE22 GLN A 58 -0.905 -3.776 -11.528 1.00 63.01 H new ATOM 976 N GLN A 59 4.809 -1.730 -7.001 1.00 13.33 N ATOM 977 CA GLN A 59 6.257 -1.448 -6.838 1.00 1.44 C ATOM 978 C GLN A 59 6.864 -2.442 -5.824 1.00 25.13 C ATOM 979 O GLN A 59 7.898 -3.050 -6.083 1.00 14.21 O ATOM 980 CB GLN A 59 6.495 0.017 -6.359 1.00 41.32 C ATOM 981 CG GLN A 59 6.106 1.120 -7.369 1.00 2.44 C ATOM 982 CD GLN A 59 6.906 1.065 -8.674 1.00 21.43 C ATOM 983 OE1 GLN A 59 7.997 1.619 -8.769 1.00 41.32 O ATOM 984 NE2 GLN A 59 6.375 0.415 -9.690 1.00 43.44 N ATOM 0 H GLN A 59 4.204 -0.982 -6.662 1.00 13.33 H new ATOM 0 HA GLN A 59 6.744 -1.568 -7.806 1.00 1.44 H new ATOM 0 HB2 GLN A 59 5.932 0.176 -5.440 1.00 41.32 H new ATOM 0 HB3 GLN A 59 7.550 0.132 -6.110 1.00 41.32 H new ATOM 0 HG2 GLN A 59 5.044 1.032 -7.599 1.00 2.44 H new ATOM 0 HG3 GLN A 59 6.252 2.095 -6.904 1.00 2.44 H new ATOM 0 HE21 GLN A 59 5.467 -0.038 -9.587 1.00 43.44 H new ATOM 0 HE22 GLN A 59 6.872 0.365 -10.579 1.00 43.44 H new ATOM 993 N LEU A 60 6.167 -2.609 -4.688 1.00 60.33 N ATOM 994 CA LEU A 60 6.522 -3.578 -3.626 1.00 52.11 C ATOM 995 C LEU A 60 6.566 -5.034 -4.150 1.00 64.42 C ATOM 996 O LEU A 60 7.518 -5.762 -3.858 1.00 62.41 O ATOM 997 CB LEU A 60 5.520 -3.438 -2.444 1.00 70.50 C ATOM 998 CG LEU A 60 5.808 -2.266 -1.449 1.00 32.30 C ATOM 999 CD1 LEU A 60 4.573 -1.932 -0.581 1.00 61.34 C ATOM 1000 CD2 LEU A 60 7.036 -2.599 -0.564 1.00 3.40 C ATOM 0 H LEU A 60 5.328 -2.069 -4.474 1.00 60.33 H new ATOM 0 HA LEU A 60 7.529 -3.347 -3.278 1.00 52.11 H new ATOM 0 HB2 LEU A 60 4.519 -3.305 -2.854 1.00 70.50 H new ATOM 0 HB3 LEU A 60 5.514 -4.373 -1.884 1.00 70.50 H new ATOM 0 HG LEU A 60 6.034 -1.378 -2.038 1.00 32.30 H new ATOM 0 HD11 LEU A 60 4.815 -1.113 0.096 1.00 61.34 H new ATOM 0 HD12 LEU A 60 3.744 -1.637 -1.225 1.00 61.34 H new ATOM 0 HD13 LEU A 60 4.288 -2.810 -0.001 1.00 61.34 H new ATOM 0 HD21 LEU A 60 7.224 -1.774 0.123 1.00 3.40 H new ATOM 0 HD22 LEU A 60 6.839 -3.507 0.005 1.00 3.40 H new ATOM 0 HD23 LEU A 60 7.910 -2.750 -1.197 1.00 3.40 H new ATOM 1012 N MET A 61 5.548 -5.434 -4.941 1.00 35.30 N ATOM 1013 CA MET A 61 5.486 -6.788 -5.563 1.00 62.54 C ATOM 1014 C MET A 61 6.705 -7.038 -6.493 1.00 2.24 C ATOM 1015 O MET A 61 7.241 -8.155 -6.566 1.00 62.10 O ATOM 1016 CB MET A 61 4.172 -6.968 -6.367 1.00 24.11 C ATOM 1017 CG MET A 61 2.865 -6.817 -5.567 1.00 74.21 C ATOM 1018 SD MET A 61 2.747 -7.937 -4.150 1.00 43.23 S ATOM 1019 CE MET A 61 3.220 -6.890 -2.776 1.00 63.03 C ATOM 0 H MET A 61 4.751 -4.840 -5.169 1.00 35.30 H new ATOM 0 HA MET A 61 5.510 -7.518 -4.754 1.00 62.54 H new ATOM 0 HB2 MET A 61 4.164 -6.241 -7.179 1.00 24.11 H new ATOM 0 HB3 MET A 61 4.182 -7.957 -6.825 1.00 24.11 H new ATOM 0 HG2 MET A 61 2.782 -5.789 -5.214 1.00 74.21 H new ATOM 0 HG3 MET A 61 2.020 -6.996 -6.232 1.00 74.21 H new ATOM 0 HE1 MET A 61 3.998 -7.384 -2.193 1.00 63.03 H new ATOM 0 HE2 MET A 61 3.598 -5.941 -3.155 1.00 63.03 H new ATOM 0 HE3 MET A 61 2.352 -6.707 -2.142 1.00 63.03 H new