USER MOD reduce.3.24.130724 H: found=0, std=0, add=603, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 606 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 20 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0387) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0.988 K(o=0.99,f=-0.71) USER MOD Single : A 32 ASN : amide:sc= 0.848 K(o=0.85,f=0) USER MOD Single : A 36 SER OG : rot 86:sc= 0.976 USER MOD Single : A 38 SER OG : rot 160:sc= -0.241 USER MOD Single : A 42 LYS NZ :NH3+ 163:sc= 1.23 (180deg=1.05) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 51:sc= -0.967 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 56 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -0.731 X(o=-0.73,f=-1.1) USER MOD Single : A 60 SER OG : rot -156:sc= 0.696 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -114:sc= 2.18 (180deg=-0.413) USER MOD Single : A 72 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 ASN :FLIP amide:sc= -0.655 F(o=-2.3!,f=-0.66) USER MOD Single : A 80 ASN :FLIP amide:sc= -1.69! C(o=-3.3!,f=-1.7!) USER MOD Single : A 99 TYR OH : rot 180:sc= 0 USER MOD Single : A 101 LYS NZ :NH3+ -152:sc= 1.25 (180deg=0.347) USER MOD Single : A 108 THR OG1 : rot 180:sc= -0.0168 USER MOD ----------------------------------------------------------------- ATOM 281 N LEU A 19 -14.942 -1.658 -3.279 1.00 24.00 N ATOM 282 CA LEU A 19 -13.687 -1.756 -2.518 1.00 53.43 C ATOM 283 C LEU A 19 -13.642 -0.719 -1.382 1.00 71.31 C ATOM 284 O LEU A 19 -13.666 0.492 -1.629 1.00 31.43 O ATOM 285 CB LEU A 19 -12.478 -1.552 -3.449 1.00 35.32 C ATOM 286 CG LEU A 19 -12.304 -2.606 -4.556 1.00 74.24 C ATOM 287 CD1 LEU A 19 -11.135 -2.243 -5.471 1.00 1.24 C ATOM 288 CD2 LEU A 19 -12.104 -3.994 -3.952 1.00 71.52 C ATOM 0 HA LEU A 19 -13.643 -2.753 -2.080 1.00 53.43 H new ATOM 0 HB2 LEU A 19 -12.564 -0.571 -3.917 1.00 35.32 H new ATOM 0 HB3 LEU A 19 -11.573 -1.537 -2.841 1.00 35.32 H new ATOM 0 HG LEU A 19 -13.214 -2.622 -5.156 1.00 74.24 H new ATOM 0 HD11 LEU A 19 -11.030 -3.002 -6.246 1.00 1.24 H new ATOM 0 HD12 LEU A 19 -11.323 -1.274 -5.934 1.00 1.24 H new ATOM 0 HD13 LEU A 19 -10.217 -2.193 -4.886 1.00 1.24 H new ATOM 0 HD21 LEU A 19 -11.983 -4.725 -4.752 1.00 71.52 H new ATOM 0 HD22 LEU A 19 -11.213 -3.993 -3.324 1.00 71.52 H new ATOM 0 HD23 LEU A 19 -12.973 -4.257 -3.349 1.00 71.52 H new ATOM 300 N LYS A 20 -13.579 -1.198 -0.140 1.00 21.21 N ATOM 301 CA LYS A 20 -13.462 -0.306 1.026 1.00 12.12 C ATOM 302 C LYS A 20 -12.023 -0.278 1.562 1.00 31.33 C ATOM 303 O LYS A 20 -11.350 -1.314 1.635 1.00 51.22 O ATOM 304 CB LYS A 20 -14.417 -0.732 2.155 1.00 22.05 C ATOM 305 CG LYS A 20 -15.900 -0.676 1.793 1.00 11.44 C ATOM 306 CD LYS A 20 -16.337 0.728 1.375 1.00 15.34 C ATOM 307 CE LYS A 20 -17.854 0.897 1.446 1.00 30.12 C ATOM 308 NZ LYS A 20 -18.578 -0.126 0.644 1.00 41.25 N ATOM 0 H LYS A 20 -13.606 -2.191 0.090 1.00 21.21 H new ATOM 0 HA LYS A 20 -13.736 0.694 0.689 1.00 12.12 H new ATOM 0 HB2 LYS A 20 -14.169 -1.749 2.457 1.00 22.05 H new ATOM 0 HB3 LYS A 20 -14.244 -0.091 3.020 1.00 22.05 H new ATOM 0 HG2 LYS A 20 -16.101 -1.375 0.981 1.00 11.44 H new ATOM 0 HG3 LYS A 20 -16.494 -1.001 2.647 1.00 11.44 H new ATOM 0 HD2 LYS A 20 -15.859 1.464 2.021 1.00 15.34 H new ATOM 0 HD3 LYS A 20 -15.997 0.927 0.359 1.00 15.34 H new ATOM 0 HE2 LYS A 20 -18.175 0.834 2.486 1.00 30.12 H new ATOM 0 HE3 LYS A 20 -18.123 1.891 1.089 1.00 30.12 H new ATOM 0 HZ1 LYS A 20 -19.588 0.119 0.599 1.00 41.25 H new ATOM 0 HZ2 LYS A 20 -18.185 -0.154 -0.319 1.00 41.25 H new ATOM 0 HZ3 LYS A 20 -18.468 -1.059 1.090 1.00 41.25 H new ATOM 322 N PHE A 21 -11.556 0.913 1.937 1.00 21.43 N ATOM 323 CA PHE A 21 -10.227 1.077 2.536 1.00 23.15 C ATOM 324 C PHE A 21 -10.207 0.519 3.966 1.00 32.42 C ATOM 325 O PHE A 21 -10.688 1.161 4.891 1.00 42.31 O ATOM 326 CB PHE A 21 -9.840 2.567 2.541 1.00 51.21 C ATOM 327 CG PHE A 21 -8.468 2.856 3.100 1.00 32.11 C ATOM 328 CD1 PHE A 21 -7.354 2.850 2.273 1.00 44.14 C ATOM 329 CD2 PHE A 21 -8.292 3.144 4.450 1.00 24.04 C ATOM 330 CE1 PHE A 21 -6.097 3.123 2.778 1.00 71.24 C ATOM 331 CE2 PHE A 21 -7.037 3.414 4.958 1.00 22.54 C ATOM 332 CZ PHE A 21 -5.938 3.404 4.122 1.00 3.00 C ATOM 0 H PHE A 21 -12.079 1.783 1.837 1.00 21.43 H new ATOM 0 HA PHE A 21 -9.502 0.521 1.941 1.00 23.15 H new ATOM 0 HB2 PHE A 21 -9.889 2.946 1.520 1.00 51.21 H new ATOM 0 HB3 PHE A 21 -10.579 3.119 3.122 1.00 51.21 H new ATOM 0 HD1 PHE A 21 -7.471 2.629 1.222 1.00 44.14 H new ATOM 0 HD2 PHE A 21 -9.148 3.156 5.109 1.00 24.04 H new ATOM 0 HE1 PHE A 21 -5.239 3.117 2.122 1.00 71.24 H new ATOM 0 HE2 PHE A 21 -6.915 3.633 6.009 1.00 22.54 H new ATOM 0 HZ PHE A 21 -4.956 3.615 4.518 1.00 3.00 H new ATOM 342 N SER A 22 -9.649 -0.677 4.151 1.00 43.33 N ATOM 343 CA SER A 22 -9.670 -1.327 5.471 1.00 41.12 C ATOM 344 C SER A 22 -8.699 -0.659 6.452 1.00 54.44 C ATOM 345 O SER A 22 -9.122 -0.086 7.458 1.00 44.04 O ATOM 346 CB SER A 22 -9.337 -2.824 5.350 1.00 71.01 C ATOM 347 OG SER A 22 -9.354 -3.475 6.617 1.00 13.12 O ATOM 0 H SER A 22 -9.182 -1.213 3.419 1.00 43.33 H new ATOM 0 HA SER A 22 -10.681 -1.215 5.864 1.00 41.12 H new ATOM 0 HB2 SER A 22 -10.056 -3.303 4.686 1.00 71.01 H new ATOM 0 HB3 SER A 22 -8.354 -2.942 4.894 1.00 71.01 H new ATOM 0 HG SER A 22 -9.140 -4.424 6.500 1.00 13.12 H new ATOM 353 N ALA A 23 -7.398 -0.733 6.167 1.00 44.44 N ATOM 354 CA ALA A 23 -6.391 -0.138 7.054 1.00 75.43 C ATOM 355 C ALA A 23 -5.038 0.070 6.356 1.00 55.03 C ATOM 356 O ALA A 23 -4.825 -0.384 5.231 1.00 4.22 O ATOM 357 CB ALA A 23 -6.212 -1.008 8.293 1.00 62.42 C ATOM 0 H ALA A 23 -7.018 -1.193 5.340 1.00 44.44 H new ATOM 0 HA ALA A 23 -6.757 0.848 7.342 1.00 75.43 H new ATOM 0 HB1 ALA A 23 -5.463 -0.561 8.947 1.00 62.42 H new ATOM 0 HB2 ALA A 23 -7.160 -1.083 8.825 1.00 62.42 H new ATOM 0 HB3 ALA A 23 -5.884 -2.004 7.994 1.00 62.42 H new ATOM 363 N LEU A 24 -4.129 0.762 7.044 1.00 30.11 N ATOM 364 CA LEU A 24 -2.730 0.861 6.619 1.00 23.24 C ATOM 365 C LEU A 24 -1.923 -0.287 7.242 1.00 35.11 C ATOM 366 O LEU A 24 -1.642 -0.282 8.445 1.00 72.14 O ATOM 367 CB LEU A 24 -2.139 2.223 7.030 1.00 73.11 C ATOM 368 CG LEU A 24 -0.611 2.377 6.868 1.00 71.13 C ATOM 369 CD1 LEU A 24 -0.184 2.182 5.414 1.00 34.12 C ATOM 370 CD2 LEU A 24 -0.152 3.738 7.389 1.00 42.13 C ATOM 0 H LEU A 24 -4.338 1.267 7.905 1.00 30.11 H new ATOM 0 HA LEU A 24 -2.679 0.783 5.533 1.00 23.24 H new ATOM 0 HB2 LEU A 24 -2.626 3.000 6.441 1.00 73.11 H new ATOM 0 HB3 LEU A 24 -2.394 2.407 8.074 1.00 73.11 H new ATOM 0 HG LEU A 24 -0.131 1.599 7.461 1.00 71.13 H new ATOM 0 HD11 LEU A 24 0.897 2.297 5.334 1.00 34.12 H new ATOM 0 HD12 LEU A 24 -0.469 1.184 5.082 1.00 34.12 H new ATOM 0 HD13 LEU A 24 -0.675 2.926 4.788 1.00 34.12 H new ATOM 0 HD21 LEU A 24 0.927 3.829 7.267 1.00 42.13 H new ATOM 0 HD22 LEU A 24 -0.649 4.529 6.827 1.00 42.13 H new ATOM 0 HD23 LEU A 24 -0.407 3.828 8.445 1.00 42.13 H new ATOM 382 N ARG A 25 -1.573 -1.277 6.426 1.00 75.41 N ATOM 383 CA ARG A 25 -0.882 -2.475 6.914 1.00 3.44 C ATOM 384 C ARG A 25 0.523 -2.142 7.437 1.00 11.11 C ATOM 385 O ARG A 25 0.872 -2.496 8.565 1.00 54.20 O ATOM 386 CB ARG A 25 -0.806 -3.532 5.803 1.00 24.32 C ATOM 387 CG ARG A 25 -0.191 -4.863 6.242 1.00 31.12 C ATOM 388 CD ARG A 25 -0.970 -5.512 7.388 1.00 41.10 C ATOM 389 NE ARG A 25 -0.450 -6.839 7.731 1.00 33.21 N ATOM 390 CZ ARG A 25 -0.128 -7.223 8.940 1.00 73.31 C ATOM 391 NH1 ARG A 25 -0.250 -6.420 9.946 1.00 50.13 N ATOM 392 NH2 ARG A 25 0.302 -8.422 9.148 1.00 10.12 N ATOM 0 H ARG A 25 -1.755 -1.277 5.422 1.00 75.41 H new ATOM 0 HA ARG A 25 -1.457 -2.877 7.748 1.00 3.44 H new ATOM 0 HB2 ARG A 25 -1.811 -3.717 5.424 1.00 24.32 H new ATOM 0 HB3 ARG A 25 -0.222 -3.131 4.975 1.00 24.32 H new ATOM 0 HG2 ARG A 25 -0.163 -5.545 5.393 1.00 31.12 H new ATOM 0 HG3 ARG A 25 0.841 -4.699 6.554 1.00 31.12 H new ATOM 0 HD2 ARG A 25 -0.924 -4.868 8.266 1.00 41.10 H new ATOM 0 HD3 ARG A 25 -2.020 -5.596 7.109 1.00 41.10 H new ATOM 0 HE ARG A 25 -0.331 -7.511 6.973 1.00 33.21 H new ATOM 0 HH11 ARG A 25 -0.601 -5.473 9.803 1.00 50.13 H new ATOM 0 HH12 ARG A 25 0.005 -6.733 10.883 1.00 50.13 H new ATOM 0 HH21 ARG A 25 0.392 -9.074 8.369 1.00 10.12 H new ATOM 0 HH22 ARG A 25 0.552 -8.718 10.092 1.00 10.12 H new ATOM 406 N ARG A 26 1.329 -1.469 6.609 1.00 33.24 N ATOM 407 CA ARG A 26 2.696 -1.092 6.996 1.00 11.21 C ATOM 408 C ARG A 26 3.400 -0.264 5.911 1.00 2.22 C ATOM 409 O ARG A 26 3.251 -0.531 4.723 1.00 62.41 O ATOM 410 CB ARG A 26 3.532 -2.346 7.281 1.00 14.01 C ATOM 411 CG ARG A 26 4.976 -2.041 7.666 1.00 70.41 C ATOM 412 CD ARG A 26 5.797 -3.308 7.887 1.00 43.02 C ATOM 413 NE ARG A 26 5.227 -4.171 8.924 1.00 74.23 N ATOM 414 CZ ARG A 26 5.829 -5.219 9.417 1.00 62.01 C ATOM 415 NH1 ARG A 26 7.035 -5.514 9.042 1.00 13.42 N ATOM 416 NH2 ARG A 26 5.232 -5.957 10.297 1.00 33.22 N ATOM 0 H ARG A 26 1.061 -1.174 5.670 1.00 33.24 H new ATOM 0 HA ARG A 26 2.612 -0.480 7.894 1.00 11.21 H new ATOM 0 HB2 ARG A 26 3.062 -2.911 8.086 1.00 14.01 H new ATOM 0 HB3 ARG A 26 3.527 -2.985 6.398 1.00 14.01 H new ATOM 0 HG2 ARG A 26 5.440 -1.442 6.882 1.00 70.41 H new ATOM 0 HG3 ARG A 26 4.988 -1.440 8.575 1.00 70.41 H new ATOM 0 HD2 ARG A 26 5.861 -3.863 6.951 1.00 43.02 H new ATOM 0 HD3 ARG A 26 6.815 -3.034 8.166 1.00 43.02 H new ATOM 0 HE ARG A 26 4.301 -3.938 9.284 1.00 74.23 H new ATOM 0 HH11 ARG A 26 7.515 -4.926 8.360 1.00 13.42 H new ATOM 0 HH12 ARG A 26 7.503 -6.333 9.429 1.00 13.42 H new ATOM 0 HH21 ARG A 26 4.289 -5.720 10.606 1.00 33.22 H new ATOM 0 HH22 ARG A 26 5.704 -6.776 10.681 1.00 33.22 H new ATOM 430 N GLU A 27 4.169 0.734 6.333 1.00 53.32 N ATOM 431 CA GLU A 27 5.070 1.458 5.428 1.00 54.44 C ATOM 432 C GLU A 27 6.470 0.822 5.474 1.00 33.35 C ATOM 433 O GLU A 27 7.251 1.090 6.390 1.00 20.43 O ATOM 434 CB GLU A 27 5.158 2.938 5.835 1.00 23.21 C ATOM 435 CG GLU A 27 3.816 3.661 5.856 1.00 51.44 C ATOM 436 CD GLU A 27 3.940 5.089 6.366 1.00 64.34 C ATOM 437 OE1 GLU A 27 4.393 5.964 5.596 1.00 55.31 O ATOM 438 OE2 GLU A 27 3.600 5.340 7.538 1.00 71.02 O ATOM 0 H GLU A 27 4.190 1.065 7.298 1.00 53.32 H new ATOM 0 HA GLU A 27 4.676 1.396 4.413 1.00 54.44 H new ATOM 0 HB2 GLU A 27 5.610 3.005 6.825 1.00 23.21 H new ATOM 0 HB3 GLU A 27 5.825 3.454 5.145 1.00 23.21 H new ATOM 0 HG2 GLU A 27 3.395 3.671 4.851 1.00 51.44 H new ATOM 0 HG3 GLU A 27 3.119 3.111 6.488 1.00 51.44 H new ATOM 445 N VAL A 28 6.785 -0.026 4.498 1.00 30.11 N ATOM 446 CA VAL A 28 8.047 -0.774 4.515 1.00 55.52 C ATOM 447 C VAL A 28 9.233 0.099 4.076 1.00 42.22 C ATOM 448 O VAL A 28 9.105 0.963 3.205 1.00 74.50 O ATOM 449 CB VAL A 28 7.978 -2.051 3.636 1.00 12.53 C ATOM 450 CG1 VAL A 28 6.868 -2.983 4.124 1.00 31.03 C ATOM 451 CG2 VAL A 28 7.784 -1.698 2.164 1.00 4.31 C ATOM 0 H VAL A 28 6.192 -0.214 3.690 1.00 30.11 H new ATOM 0 HA VAL A 28 8.206 -1.079 5.549 1.00 55.52 H new ATOM 0 HB VAL A 28 8.930 -2.575 3.729 1.00 12.53 H new ATOM 0 HG11 VAL A 28 6.836 -3.872 3.494 1.00 31.03 H new ATOM 0 HG12 VAL A 28 7.066 -3.275 5.155 1.00 31.03 H new ATOM 0 HG13 VAL A 28 5.910 -2.467 4.071 1.00 31.03 H new ATOM 0 HG21 VAL A 28 7.739 -2.613 1.573 1.00 4.31 H new ATOM 0 HG22 VAL A 28 6.854 -1.142 2.043 1.00 4.31 H new ATOM 0 HG23 VAL A 28 8.620 -1.087 1.823 1.00 4.31 H new ATOM 461 N ARG A 29 10.388 -0.139 4.688 1.00 64.32 N ATOM 462 CA ARG A 29 11.587 0.670 4.446 1.00 63.01 C ATOM 463 C ARG A 29 12.661 -0.106 3.665 1.00 31.05 C ATOM 464 O ARG A 29 12.572 -1.325 3.492 1.00 23.21 O ATOM 465 CB ARG A 29 12.153 1.157 5.786 1.00 11.55 C ATOM 466 CG ARG A 29 11.229 2.125 6.521 1.00 52.03 C ATOM 467 CD ARG A 29 11.783 2.517 7.888 1.00 15.21 C ATOM 468 NE ARG A 29 11.705 1.417 8.856 1.00 44.31 N ATOM 469 CZ ARG A 29 12.653 1.108 9.702 1.00 51.04 C ATOM 470 NH1 ARG A 29 13.796 1.711 9.667 1.00 53.41 N ATOM 471 NH2 ARG A 29 12.459 0.176 10.576 1.00 65.21 N ATOM 0 H ARG A 29 10.524 -0.892 5.362 1.00 64.32 H new ATOM 0 HA ARG A 29 11.298 1.524 3.833 1.00 63.01 H new ATOM 0 HB2 ARG A 29 12.346 0.295 6.425 1.00 11.55 H new ATOM 0 HB3 ARG A 29 13.112 1.645 5.611 1.00 11.55 H new ATOM 0 HG2 ARG A 29 11.088 3.021 5.917 1.00 52.03 H new ATOM 0 HG3 ARG A 29 10.248 1.666 6.645 1.00 52.03 H new ATOM 0 HD2 ARG A 29 12.821 2.831 7.781 1.00 15.21 H new ATOM 0 HD3 ARG A 29 11.229 3.374 8.270 1.00 15.21 H new ATOM 0 HE ARG A 29 10.854 0.855 8.870 1.00 44.31 H new ATOM 0 HH11 ARG A 29 13.968 2.439 8.973 1.00 53.41 H new ATOM 0 HH12 ARG A 29 14.526 1.459 10.333 1.00 53.41 H new ATOM 0 HH21 ARG A 29 11.567 -0.318 10.605 1.00 65.21 H new ATOM 0 HH22 ARG A 29 13.198 -0.066 11.236 1.00 65.21 H new ATOM 485 N ILE A 30 13.675 0.616 3.194 1.00 1.12 N ATOM 486 CA ILE A 30 14.783 0.020 2.440 1.00 61.54 C ATOM 487 C ILE A 30 15.816 -0.616 3.382 1.00 33.51 C ATOM 488 O ILE A 30 16.109 -0.080 4.450 1.00 50.32 O ATOM 489 CB ILE A 30 15.487 1.084 1.556 1.00 15.40 C ATOM 490 CG1 ILE A 30 14.461 1.772 0.636 1.00 53.25 C ATOM 491 CG2 ILE A 30 16.617 0.453 0.736 1.00 52.32 C ATOM 492 CD1 ILE A 30 15.040 2.881 -0.222 1.00 52.32 C ATOM 0 H ILE A 30 13.755 1.625 3.321 1.00 1.12 H new ATOM 0 HA ILE A 30 14.359 -0.755 1.802 1.00 61.54 H new ATOM 0 HB ILE A 30 15.929 1.837 2.208 1.00 15.40 H new ATOM 0 HG12 ILE A 30 14.012 1.021 -0.015 1.00 53.25 H new ATOM 0 HG13 ILE A 30 13.659 2.183 1.249 1.00 53.25 H new ATOM 0 HG21 ILE A 30 17.095 1.219 0.125 1.00 52.32 H new ATOM 0 HG22 ILE A 30 17.354 0.014 1.409 1.00 52.32 H new ATOM 0 HG23 ILE A 30 16.208 -0.324 0.090 1.00 52.32 H new ATOM 0 HD11 ILE A 30 14.252 3.312 -0.839 1.00 52.32 H new ATOM 0 HD12 ILE A 30 15.463 3.654 0.419 1.00 52.32 H new ATOM 0 HD13 ILE A 30 15.822 2.474 -0.863 1.00 52.32 H new ATOM 504 N GLN A 31 16.365 -1.755 2.982 1.00 63.13 N ATOM 505 CA GLN A 31 17.338 -2.475 3.809 1.00 0.10 C ATOM 506 C GLN A 31 18.787 -2.124 3.420 1.00 0.44 C ATOM 507 O GLN A 31 19.075 -1.794 2.266 1.00 63.33 O ATOM 508 CB GLN A 31 17.116 -3.987 3.672 1.00 72.13 C ATOM 509 CG GLN A 31 17.960 -4.826 4.627 1.00 23.32 C ATOM 510 CD GLN A 31 17.830 -6.318 4.381 1.00 24.51 C ATOM 511 OE1 GLN A 31 17.621 -6.759 3.253 1.00 41.55 O ATOM 512 NE2 GLN A 31 17.948 -7.101 5.431 1.00 21.10 N ATOM 0 H GLN A 31 16.156 -2.205 2.090 1.00 63.13 H new ATOM 0 HA GLN A 31 17.187 -2.170 4.845 1.00 0.10 H new ATOM 0 HB2 GLN A 31 16.063 -4.207 3.846 1.00 72.13 H new ATOM 0 HB3 GLN A 31 17.339 -4.286 2.648 1.00 72.13 H new ATOM 0 HG2 GLN A 31 19.006 -4.537 4.527 1.00 23.32 H new ATOM 0 HG3 GLN A 31 17.665 -4.606 5.653 1.00 23.32 H new ATOM 0 HE21 GLN A 31 18.121 -6.697 6.351 1.00 21.10 H new ATOM 0 HE22 GLN A 31 17.866 -8.112 5.325 1.00 21.10 H new ATOM 521 N ASN A 32 19.696 -2.195 4.390 1.00 54.24 N ATOM 522 CA ASN A 32 21.127 -2.004 4.124 1.00 41.24 C ATOM 523 C ASN A 32 21.812 -3.358 3.875 1.00 25.33 C ATOM 524 O ASN A 32 21.337 -4.389 4.352 1.00 34.44 O ATOM 525 CB ASN A 32 21.806 -1.291 5.300 1.00 45.12 C ATOM 526 CG ASN A 32 21.157 0.040 5.634 1.00 4.32 C ATOM 527 OD1 ASN A 32 21.479 1.068 5.054 1.00 24.31 O ATOM 528 ND2 ASN A 32 20.251 0.039 6.593 1.00 62.51 N ATOM 0 H ASN A 32 19.471 -2.383 5.367 1.00 54.24 H new ATOM 0 HA ASN A 32 21.225 -1.385 3.232 1.00 41.24 H new ATOM 0 HB2 ASN A 32 21.774 -1.936 6.178 1.00 45.12 H new ATOM 0 HB3 ASN A 32 22.857 -1.128 5.062 1.00 45.12 H new ATOM 0 HD21 ASN A 32 19.799 0.911 6.868 1.00 62.51 H new ATOM 0 HD22 ASN A 32 20.003 -0.834 7.059 1.00 62.51 H new ATOM 535 N GLU A 33 22.931 -3.355 3.152 1.00 3.41 N ATOM 536 CA GLU A 33 23.674 -4.596 2.874 1.00 71.40 C ATOM 537 C GLU A 33 24.186 -5.245 4.172 1.00 33.50 C ATOM 538 O GLU A 33 24.489 -6.441 4.213 1.00 1.30 O ATOM 539 CB GLU A 33 24.842 -4.315 1.923 1.00 74.43 C ATOM 540 CG GLU A 33 24.411 -3.800 0.554 1.00 13.20 C ATOM 541 CD GLU A 33 25.588 -3.569 -0.380 1.00 11.43 C ATOM 542 OE1 GLU A 33 26.187 -2.472 -0.334 1.00 3.34 O ATOM 543 OE2 GLU A 33 25.927 -4.489 -1.155 1.00 42.33 O ATOM 0 H GLU A 33 23.346 -2.515 2.748 1.00 3.41 H new ATOM 0 HA GLU A 33 22.989 -5.297 2.397 1.00 71.40 H new ATOM 0 HB2 GLU A 33 25.505 -3.583 2.384 1.00 74.43 H new ATOM 0 HB3 GLU A 33 25.419 -5.230 1.791 1.00 74.43 H new ATOM 0 HG2 GLU A 33 23.726 -4.516 0.100 1.00 13.20 H new ATOM 0 HG3 GLU A 33 23.861 -2.867 0.677 1.00 13.20 H new ATOM 550 N ASP A 34 24.290 -4.439 5.222 1.00 52.24 N ATOM 551 CA ASP A 34 24.602 -4.927 6.565 1.00 62.25 C ATOM 552 C ASP A 34 23.535 -5.920 7.070 1.00 1.21 C ATOM 553 O ASP A 34 23.836 -6.847 7.825 1.00 4.21 O ATOM 554 CB ASP A 34 24.704 -3.733 7.521 1.00 21.52 C ATOM 555 CG ASP A 34 24.758 -4.152 8.977 1.00 23.45 C ATOM 556 OD1 ASP A 34 25.851 -4.501 9.462 1.00 31.53 O ATOM 557 OD2 ASP A 34 23.697 -4.151 9.637 1.00 42.24 O ATOM 0 H ASP A 34 24.161 -3.429 5.169 1.00 52.24 H new ATOM 0 HA ASP A 34 25.553 -5.459 6.528 1.00 62.25 H new ATOM 0 HB2 ASP A 34 25.596 -3.155 7.280 1.00 21.52 H new ATOM 0 HB3 ASP A 34 23.848 -3.076 7.368 1.00 21.52 H new ATOM 562 N GLY A 35 22.293 -5.715 6.643 1.00 30.14 N ATOM 563 CA GLY A 35 21.172 -6.517 7.127 1.00 41.44 C ATOM 564 C GLY A 35 20.152 -5.679 7.887 1.00 51.34 C ATOM 565 O GLY A 35 18.947 -5.930 7.817 1.00 43.10 O ATOM 0 H GLY A 35 22.036 -5.000 5.962 1.00 30.14 H new ATOM 0 HA2 GLY A 35 20.684 -7.003 6.282 1.00 41.44 H new ATOM 0 HA3 GLY A 35 21.547 -7.308 7.777 1.00 41.44 H new ATOM 569 N SER A 36 20.636 -4.673 8.612 1.00 5.52 N ATOM 570 CA SER A 36 19.760 -3.749 9.346 1.00 74.20 C ATOM 571 C SER A 36 18.944 -2.869 8.384 1.00 63.03 C ATOM 572 O SER A 36 19.363 -2.606 7.251 1.00 4.41 O ATOM 573 CB SER A 36 20.589 -2.857 10.281 1.00 23.32 C ATOM 574 OG SER A 36 21.384 -3.633 11.170 1.00 64.41 O ATOM 0 H SER A 36 21.631 -4.473 8.710 1.00 5.52 H new ATOM 0 HA SER A 36 19.067 -4.349 9.936 1.00 74.20 H new ATOM 0 HB2 SER A 36 21.233 -2.206 9.689 1.00 23.32 H new ATOM 0 HB3 SER A 36 19.924 -2.212 10.855 1.00 23.32 H new ATOM 0 HG SER A 36 22.233 -3.860 10.736 1.00 64.41 H new ATOM 580 N VAL A 37 17.783 -2.402 8.839 1.00 14.42 N ATOM 581 CA VAL A 37 16.886 -1.597 8.000 1.00 62.41 C ATOM 582 C VAL A 37 17.240 -0.097 8.071 1.00 11.33 C ATOM 583 O VAL A 37 17.674 0.401 9.112 1.00 12.25 O ATOM 584 CB VAL A 37 15.407 -1.797 8.422 1.00 73.43 C ATOM 585 CG1 VAL A 37 14.460 -1.067 7.471 1.00 40.23 C ATOM 586 CG2 VAL A 37 15.063 -3.285 8.500 1.00 72.22 C ATOM 0 H VAL A 37 17.438 -2.565 9.785 1.00 14.42 H new ATOM 0 HA VAL A 37 17.017 -1.938 6.973 1.00 62.41 H new ATOM 0 HB VAL A 37 15.279 -1.366 9.415 1.00 73.43 H new ATOM 0 HG11 VAL A 37 13.430 -1.225 7.791 1.00 40.23 H new ATOM 0 HG12 VAL A 37 14.684 -0.000 7.482 1.00 40.23 H new ATOM 0 HG13 VAL A 37 14.589 -1.454 6.460 1.00 40.23 H new ATOM 0 HG21 VAL A 37 14.021 -3.402 8.798 1.00 72.22 H new ATOM 0 HG22 VAL A 37 15.216 -3.745 7.524 1.00 72.22 H new ATOM 0 HG23 VAL A 37 15.707 -3.769 9.234 1.00 72.22 H new ATOM 596 N SER A 38 17.047 0.611 6.958 1.00 64.24 N ATOM 597 CA SER A 38 17.358 2.054 6.866 1.00 61.01 C ATOM 598 C SER A 38 16.155 2.933 7.245 1.00 40.32 C ATOM 599 O SER A 38 15.044 2.442 7.445 1.00 23.34 O ATOM 600 CB SER A 38 17.795 2.410 5.433 1.00 72.24 C ATOM 601 OG SER A 38 18.064 3.801 5.301 1.00 1.14 O ATOM 0 H SER A 38 16.674 0.213 6.096 1.00 64.24 H new ATOM 0 HA SER A 38 18.164 2.250 7.573 1.00 61.01 H new ATOM 0 HB2 SER A 38 18.686 1.839 5.171 1.00 72.24 H new ATOM 0 HB3 SER A 38 17.013 2.121 4.731 1.00 72.24 H new ATOM 0 HG SER A 38 18.629 3.952 4.515 1.00 1.14 H new ATOM 607 N ASP A 39 16.394 4.240 7.341 1.00 13.22 N ATOM 608 CA ASP A 39 15.319 5.215 7.549 1.00 4.44 C ATOM 609 C ASP A 39 14.619 5.541 6.220 1.00 51.52 C ATOM 610 O ASP A 39 13.523 6.114 6.197 1.00 63.32 O ATOM 611 CB ASP A 39 15.878 6.492 8.181 1.00 33.10 C ATOM 612 CG ASP A 39 16.402 6.252 9.582 1.00 61.20 C ATOM 613 OD1 ASP A 39 17.593 5.914 9.732 1.00 32.02 O ATOM 614 OD2 ASP A 39 15.618 6.395 10.545 1.00 43.51 O ATOM 0 H ASP A 39 17.325 4.651 7.278 1.00 13.22 H new ATOM 0 HA ASP A 39 14.585 4.780 8.227 1.00 4.44 H new ATOM 0 HB2 ASP A 39 16.681 6.884 7.556 1.00 33.10 H new ATOM 0 HB3 ASP A 39 15.098 7.252 8.212 1.00 33.10 H new ATOM 619 N GLU A 40 15.270 5.175 5.116 1.00 62.10 N ATOM 620 CA GLU A 40 14.702 5.341 3.776 1.00 33.02 C ATOM 621 C GLU A 40 13.459 4.458 3.599 1.00 1.42 C ATOM 622 O GLU A 40 13.464 3.291 3.983 1.00 11.40 O ATOM 623 CB GLU A 40 15.743 4.962 2.715 1.00 41.15 C ATOM 624 CG GLU A 40 17.035 5.768 2.784 1.00 13.15 C ATOM 625 CD GLU A 40 18.067 5.293 1.772 1.00 74.30 C ATOM 626 OE1 GLU A 40 17.929 5.625 0.574 1.00 12.31 O ATOM 627 OE2 GLU A 40 19.020 4.586 2.168 1.00 63.13 O ATOM 0 H GLU A 40 16.201 4.757 5.123 1.00 62.10 H new ATOM 0 HA GLU A 40 14.415 6.386 3.656 1.00 33.02 H new ATOM 0 HB2 GLU A 40 15.983 3.904 2.821 1.00 41.15 H new ATOM 0 HB3 GLU A 40 15.301 5.091 1.727 1.00 41.15 H new ATOM 0 HG2 GLU A 40 16.814 6.821 2.607 1.00 13.15 H new ATOM 0 HG3 GLU A 40 17.453 5.694 3.788 1.00 13.15 H new ATOM 634 N ILE A 41 12.403 5.009 3.014 1.00 52.41 N ATOM 635 CA ILE A 41 11.163 4.251 2.789 1.00 21.25 C ATOM 636 C ILE A 41 11.151 3.601 1.392 1.00 30.02 C ATOM 637 O ILE A 41 11.637 4.179 0.422 1.00 10.24 O ATOM 638 CB ILE A 41 9.912 5.157 2.954 1.00 3.14 C ATOM 639 CG1 ILE A 41 9.941 5.857 4.324 1.00 23.14 C ATOM 640 CG2 ILE A 41 8.625 4.338 2.793 1.00 54.23 C ATOM 641 CD1 ILE A 41 8.778 6.801 4.562 1.00 73.34 C ATOM 0 H ILE A 41 12.373 5.974 2.685 1.00 52.41 H new ATOM 0 HA ILE A 41 11.128 3.464 3.542 1.00 21.25 H new ATOM 0 HB ILE A 41 9.929 5.918 2.174 1.00 3.14 H new ATOM 0 HG12 ILE A 41 9.946 5.099 5.107 1.00 23.14 H new ATOM 0 HG13 ILE A 41 10.873 6.415 4.415 1.00 23.14 H new ATOM 0 HG21 ILE A 41 7.761 4.991 2.912 1.00 54.23 H new ATOM 0 HG22 ILE A 41 8.604 3.885 1.802 1.00 54.23 H new ATOM 0 HG23 ILE A 41 8.595 3.555 3.550 1.00 54.23 H new ATOM 0 HD11 ILE A 41 8.873 7.253 5.549 1.00 73.34 H new ATOM 0 HD12 ILE A 41 8.783 7.583 3.803 1.00 73.34 H new ATOM 0 HD13 ILE A 41 7.842 6.246 4.506 1.00 73.34 H new ATOM 653 N LYS A 42 10.599 2.392 1.302 1.00 40.40 N ATOM 654 CA LYS A 42 10.513 1.660 0.030 1.00 4.04 C ATOM 655 C LYS A 42 9.125 1.820 -0.613 1.00 1.11 C ATOM 656 O LYS A 42 8.999 2.316 -1.736 1.00 21.21 O ATOM 657 CB LYS A 42 10.817 0.173 0.269 1.00 55.20 C ATOM 658 CG LYS A 42 10.719 -0.706 -0.979 1.00 30.31 C ATOM 659 CD LYS A 42 11.754 -0.333 -2.037 1.00 2.02 C ATOM 660 CE LYS A 42 11.688 -1.267 -3.242 1.00 33.51 C ATOM 661 NZ LYS A 42 10.365 -1.219 -3.919 1.00 45.12 N ATOM 0 H LYS A 42 10.201 1.893 2.097 1.00 40.40 H new ATOM 0 HA LYS A 42 11.249 2.077 -0.657 1.00 4.04 H new ATOM 0 HB2 LYS A 42 11.821 0.083 0.683 1.00 55.20 H new ATOM 0 HB3 LYS A 42 10.127 -0.209 1.021 1.00 55.20 H new ATOM 0 HG2 LYS A 42 10.853 -1.750 -0.696 1.00 30.31 H new ATOM 0 HG3 LYS A 42 9.720 -0.617 -1.405 1.00 30.31 H new ATOM 0 HD2 LYS A 42 11.588 0.694 -2.363 1.00 2.02 H new ATOM 0 HD3 LYS A 42 12.752 -0.372 -1.600 1.00 2.02 H new ATOM 0 HE2 LYS A 42 12.468 -0.995 -3.953 1.00 33.51 H new ATOM 0 HE3 LYS A 42 11.892 -2.288 -2.920 1.00 33.51 H new ATOM 0 HZ1 LYS A 42 10.447 -1.629 -4.871 1.00 45.12 H new ATOM 0 HZ2 LYS A 42 9.672 -1.764 -3.367 1.00 45.12 H new ATOM 0 HZ3 LYS A 42 10.049 -0.231 -3.993 1.00 45.12 H new ATOM 675 N GLU A 43 8.082 1.419 0.115 1.00 60.15 N ATOM 676 CA GLU A 43 6.706 1.489 -0.392 1.00 52.31 C ATOM 677 C GLU A 43 5.681 1.340 0.749 1.00 24.23 C ATOM 678 O GLU A 43 6.025 0.950 1.867 1.00 62.44 O ATOM 679 CB GLU A 43 6.486 0.427 -1.487 1.00 65.31 C ATOM 680 CG GLU A 43 6.795 -1.002 -1.050 1.00 24.40 C ATOM 681 CD GLU A 43 6.922 -1.965 -2.223 1.00 71.43 C ATOM 682 OE1 GLU A 43 5.901 -2.541 -2.646 1.00 23.45 O ATOM 683 OE2 GLU A 43 8.054 -2.149 -2.725 1.00 34.54 O ATOM 0 H GLU A 43 8.162 1.041 1.059 1.00 60.15 H new ATOM 0 HA GLU A 43 6.553 2.473 -0.835 1.00 52.31 H new ATOM 0 HB2 GLU A 43 5.449 0.476 -1.821 1.00 65.31 H new ATOM 0 HB3 GLU A 43 7.109 0.674 -2.346 1.00 65.31 H new ATOM 0 HG2 GLU A 43 7.723 -1.009 -0.478 1.00 24.40 H new ATOM 0 HG3 GLU A 43 6.007 -1.351 -0.383 1.00 24.40 H new ATOM 690 N ARG A 44 4.424 1.662 0.462 1.00 3.13 N ATOM 691 CA ARG A 44 3.372 1.707 1.485 1.00 41.14 C ATOM 692 C ARG A 44 2.298 0.635 1.253 1.00 73.30 C ATOM 693 O ARG A 44 1.562 0.683 0.271 1.00 31.45 O ATOM 694 CB ARG A 44 2.742 3.104 1.504 1.00 33.42 C ATOM 695 CG ARG A 44 3.698 4.183 1.996 1.00 63.55 C ATOM 696 CD ARG A 44 3.085 5.579 1.943 1.00 34.51 C ATOM 697 NE ARG A 44 3.687 6.450 2.948 1.00 52.10 N ATOM 698 CZ ARG A 44 3.985 7.706 2.786 1.00 75.33 C ATOM 699 NH1 ARG A 44 3.814 8.301 1.649 1.00 50.44 N ATOM 700 NH2 ARG A 44 4.477 8.364 3.782 1.00 35.21 N ATOM 0 H ARG A 44 4.102 1.898 -0.477 1.00 3.13 H new ATOM 0 HA ARG A 44 3.828 1.496 2.452 1.00 41.14 H new ATOM 0 HB2 ARG A 44 2.404 3.357 0.499 1.00 33.42 H new ATOM 0 HB3 ARG A 44 1.859 3.090 2.144 1.00 33.42 H new ATOM 0 HG2 ARG A 44 3.996 3.960 3.021 1.00 63.55 H new ATOM 0 HG3 ARG A 44 4.604 4.165 1.390 1.00 63.55 H new ATOM 0 HD2 ARG A 44 3.230 6.007 0.951 1.00 34.51 H new ATOM 0 HD3 ARG A 44 2.010 5.515 2.108 1.00 34.51 H new ATOM 0 HE ARG A 44 3.892 6.037 3.858 1.00 52.10 H new ATOM 0 HH11 ARG A 44 3.438 7.784 0.854 1.00 50.44 H new ATOM 0 HH12 ARG A 44 4.056 9.287 1.548 1.00 50.44 H new ATOM 0 HH21 ARG A 44 4.626 7.898 4.677 1.00 35.21 H new ATOM 0 HH22 ARG A 44 4.717 9.350 3.674 1.00 35.21 H new ATOM 714 N THR A 45 2.211 -0.319 2.178 1.00 54.12 N ATOM 715 CA THR A 45 1.269 -1.446 2.072 1.00 14.21 C ATOM 716 C THR A 45 -0.076 -1.142 2.758 1.00 33.30 C ATOM 717 O THR A 45 -0.121 -0.774 3.935 1.00 63.43 O ATOM 718 CB THR A 45 1.872 -2.729 2.700 1.00 10.00 C ATOM 719 OG1 THR A 45 3.132 -3.034 2.081 1.00 64.33 O ATOM 720 CG2 THR A 45 0.930 -3.923 2.541 1.00 43.32 C ATOM 0 H THR A 45 2.786 -0.338 3.020 1.00 54.12 H new ATOM 0 HA THR A 45 1.090 -1.602 1.008 1.00 14.21 H new ATOM 0 HB THR A 45 2.017 -2.541 3.764 1.00 10.00 H new ATOM 0 HG1 THR A 45 3.507 -3.845 2.484 1.00 64.33 H new ATOM 0 HG21 THR A 45 1.383 -4.806 2.992 1.00 43.32 H new ATOM 0 HG22 THR A 45 -0.017 -3.708 3.036 1.00 43.32 H new ATOM 0 HG23 THR A 45 0.752 -4.107 1.482 1.00 43.32 H new ATOM 728 N TYR A 46 -1.169 -1.318 2.014 1.00 22.25 N ATOM 729 CA TYR A 46 -2.531 -1.071 2.512 1.00 43.31 C ATOM 730 C TYR A 46 -3.422 -2.323 2.369 1.00 43.42 C ATOM 731 O TYR A 46 -3.225 -3.142 1.468 1.00 45.22 O ATOM 732 CB TYR A 46 -3.183 0.087 1.738 1.00 52.53 C ATOM 733 CG TYR A 46 -2.465 1.421 1.861 1.00 73.21 C ATOM 734 CD1 TYR A 46 -1.443 1.770 0.984 1.00 33.03 C ATOM 735 CD2 TYR A 46 -2.825 2.339 2.841 1.00 12.44 C ATOM 736 CE1 TYR A 46 -0.800 2.989 1.086 1.00 63.22 C ATOM 737 CE2 TYR A 46 -2.190 3.559 2.946 1.00 11.44 C ATOM 738 CZ TYR A 46 -1.179 3.879 2.066 1.00 43.13 C ATOM 739 OH TYR A 46 -0.545 5.096 2.172 1.00 34.24 O ATOM 0 H TYR A 46 -1.139 -1.637 1.046 1.00 22.25 H new ATOM 0 HA TYR A 46 -2.446 -0.815 3.568 1.00 43.31 H new ATOM 0 HB2 TYR A 46 -3.237 -0.184 0.684 1.00 52.53 H new ATOM 0 HB3 TYR A 46 -4.208 0.208 2.089 1.00 52.53 H new ATOM 0 HD1 TYR A 46 -1.147 1.077 0.211 1.00 33.03 H new ATOM 0 HD2 TYR A 46 -3.617 2.092 3.533 1.00 12.44 H new ATOM 0 HE1 TYR A 46 -0.005 3.242 0.401 1.00 63.22 H new ATOM 0 HE2 TYR A 46 -2.484 4.260 3.714 1.00 11.44 H new ATOM 0 HH TYR A 46 -0.535 5.537 1.297 1.00 34.24 H new ATOM 749 N ASP A 47 -4.413 -2.445 3.252 1.00 13.33 N ATOM 750 CA ASP A 47 -5.385 -3.547 3.200 1.00 31.21 C ATOM 751 C ASP A 47 -6.720 -3.075 2.596 1.00 0.23 C ATOM 752 O ASP A 47 -7.365 -2.172 3.139 1.00 75.33 O ATOM 753 CB ASP A 47 -5.632 -4.090 4.614 1.00 21.41 C ATOM 754 CG ASP A 47 -4.378 -4.666 5.252 1.00 2.04 C ATOM 755 OD1 ASP A 47 -3.721 -5.517 4.617 1.00 14.10 O ATOM 756 OD2 ASP A 47 -4.052 -4.273 6.392 1.00 24.33 O ATOM 0 H ASP A 47 -4.568 -1.791 4.019 1.00 13.33 H new ATOM 0 HA ASP A 47 -4.974 -4.334 2.568 1.00 31.21 H new ATOM 0 HB2 ASP A 47 -6.019 -3.289 5.243 1.00 21.41 H new ATOM 0 HB3 ASP A 47 -6.400 -4.862 4.573 1.00 21.41 H new ATOM 761 N LEU A 48 -7.136 -3.671 1.476 1.00 14.25 N ATOM 762 CA LEU A 48 -8.424 -3.314 0.854 1.00 43.21 C ATOM 763 C LEU A 48 -9.422 -4.484 0.888 1.00 2.30 C ATOM 764 O LEU A 48 -9.049 -5.643 0.689 1.00 10.31 O ATOM 765 CB LEU A 48 -8.222 -2.839 -0.593 1.00 12.20 C ATOM 766 CG LEU A 48 -7.354 -1.577 -0.766 1.00 75.51 C ATOM 767 CD1 LEU A 48 -7.407 -1.072 -2.208 1.00 62.14 C ATOM 768 CD2 LEU A 48 -7.781 -0.479 0.210 1.00 14.15 C ATOM 0 H LEU A 48 -6.612 -4.394 0.983 1.00 14.25 H new ATOM 0 HA LEU A 48 -8.844 -2.497 1.441 1.00 43.21 H new ATOM 0 HB2 LEU A 48 -7.769 -3.650 -1.163 1.00 12.20 H new ATOM 0 HB3 LEU A 48 -9.201 -2.648 -1.033 1.00 12.20 H new ATOM 0 HG LEU A 48 -6.323 -1.847 -0.539 1.00 75.51 H new ATOM 0 HD11 LEU A 48 -6.787 -0.181 -2.304 1.00 62.14 H new ATOM 0 HD12 LEU A 48 -7.036 -1.847 -2.879 1.00 62.14 H new ATOM 0 HD13 LEU A 48 -8.436 -0.828 -2.470 1.00 62.14 H new ATOM 0 HD21 LEU A 48 -7.152 0.400 0.067 1.00 14.15 H new ATOM 0 HD22 LEU A 48 -8.822 -0.214 0.027 1.00 14.15 H new ATOM 0 HD23 LEU A 48 -7.673 -0.839 1.233 1.00 14.15 H new ATOM 780 N LYS A 49 -10.695 -4.161 1.133 1.00 2.22 N ATOM 781 CA LYS A 49 -11.768 -5.164 1.221 1.00 63.24 C ATOM 782 C LYS A 49 -12.512 -5.299 -0.119 1.00 45.42 C ATOM 783 O LYS A 49 -13.023 -4.312 -0.649 1.00 73.10 O ATOM 784 CB LYS A 49 -12.776 -4.765 2.315 1.00 12.52 C ATOM 785 CG LYS A 49 -12.142 -4.452 3.669 1.00 71.15 C ATOM 786 CD LYS A 49 -11.538 -5.689 4.336 1.00 13.04 C ATOM 787 CE LYS A 49 -12.602 -6.708 4.730 1.00 55.04 C ATOM 788 NZ LYS A 49 -12.050 -7.777 5.605 1.00 32.04 N ATOM 0 H LYS A 49 -11.013 -3.202 1.276 1.00 2.22 H new ATOM 0 HA LYS A 49 -11.309 -6.121 1.468 1.00 63.24 H new ATOM 0 HB2 LYS A 49 -13.334 -3.892 1.978 1.00 12.52 H new ATOM 0 HB3 LYS A 49 -13.496 -5.574 2.442 1.00 12.52 H new ATOM 0 HG2 LYS A 49 -11.365 -3.699 3.537 1.00 71.15 H new ATOM 0 HG3 LYS A 49 -12.895 -4.020 4.328 1.00 71.15 H new ATOM 0 HD2 LYS A 49 -10.825 -6.155 3.656 1.00 13.04 H new ATOM 0 HD3 LYS A 49 -10.981 -5.386 5.223 1.00 13.04 H new ATOM 0 HE2 LYS A 49 -13.417 -6.201 5.247 1.00 55.04 H new ATOM 0 HE3 LYS A 49 -13.025 -7.157 3.831 1.00 55.04 H new ATOM 0 HZ1 LYS A 49 -12.805 -8.449 5.850 1.00 32.04 H new ATOM 0 HZ2 LYS A 49 -11.290 -8.278 5.103 1.00 32.04 H new ATOM 0 HZ3 LYS A 49 -11.669 -7.352 6.474 1.00 32.04 H new ATOM 802 N SER A 50 -12.577 -6.519 -0.655 1.00 42.35 N ATOM 803 CA SER A 50 -13.300 -6.782 -1.912 1.00 52.30 C ATOM 804 C SER A 50 -14.654 -7.457 -1.651 1.00 23.22 C ATOM 805 O SER A 50 -14.717 -8.647 -1.320 1.00 11.24 O ATOM 806 CB SER A 50 -12.450 -7.662 -2.841 1.00 3.30 C ATOM 807 OG SER A 50 -13.167 -8.042 -4.008 1.00 32.33 O ATOM 0 H SER A 50 -12.140 -7.343 -0.243 1.00 42.35 H new ATOM 0 HA SER A 50 -13.486 -5.822 -2.393 1.00 52.30 H new ATOM 0 HB2 SER A 50 -11.548 -7.122 -3.128 1.00 3.30 H new ATOM 0 HB3 SER A 50 -12.130 -8.555 -2.304 1.00 3.30 H new ATOM 0 HG SER A 50 -12.595 -8.599 -4.576 1.00 32.33 H new ATOM 866 N ARG A 55 -12.749 -11.247 -0.455 1.00 62.05 N ATOM 867 CA ARG A 55 -11.290 -11.403 -0.404 1.00 15.03 C ATOM 868 C ARG A 55 -10.595 -10.078 -0.051 1.00 24.55 C ATOM 869 O ARG A 55 -11.093 -8.994 -0.356 1.00 3.50 O ATOM 870 CB ARG A 55 -10.770 -11.930 -1.754 1.00 43.10 C ATOM 871 CG ARG A 55 -10.933 -10.943 -2.907 1.00 33.11 C ATOM 872 CD ARG A 55 -10.640 -11.578 -4.267 1.00 21.24 C ATOM 873 NE ARG A 55 -9.301 -12.165 -4.349 1.00 33.11 N ATOM 874 CZ ARG A 55 -8.554 -12.139 -5.421 1.00 3.22 C ATOM 875 NH1 ARG A 55 -8.942 -11.495 -6.477 1.00 22.10 N ATOM 876 NH2 ARG A 55 -7.414 -12.748 -5.424 1.00 22.21 N ATOM 0 HA ARG A 55 -11.055 -12.123 0.380 1.00 15.03 H new ATOM 0 HB2 ARG A 55 -9.715 -12.183 -1.652 1.00 43.10 H new ATOM 0 HB3 ARG A 55 -11.297 -12.852 -2.000 1.00 43.10 H new ATOM 0 HG2 ARG A 55 -11.950 -10.551 -2.904 1.00 33.11 H new ATOM 0 HG3 ARG A 55 -10.264 -10.096 -2.753 1.00 33.11 H new ATOM 0 HD2 ARG A 55 -11.382 -12.351 -4.468 1.00 21.24 H new ATOM 0 HD3 ARG A 55 -10.747 -10.822 -5.045 1.00 21.24 H new ATOM 0 HE ARG A 55 -8.928 -12.623 -3.517 1.00 33.11 H new ATOM 0 HH11 ARG A 55 -9.836 -11.004 -6.475 1.00 22.10 H new ATOM 0 HH12 ARG A 55 -8.353 -11.479 -7.310 1.00 22.10 H new ATOM 0 HH21 ARG A 55 -7.100 -13.247 -4.591 1.00 22.21 H new ATOM 0 HH22 ARG A 55 -6.828 -12.730 -6.259 1.00 22.21 H new ATOM 890 N MET A 56 -9.445 -10.183 0.606 1.00 63.52 N ATOM 891 CA MET A 56 -8.620 -9.016 0.934 1.00 10.04 C ATOM 892 C MET A 56 -7.324 -9.010 0.106 1.00 23.24 C ATOM 893 O MET A 56 -6.625 -10.020 0.018 1.00 24.42 O ATOM 894 CB MET A 56 -8.305 -8.990 2.439 1.00 24.44 C ATOM 895 CG MET A 56 -7.774 -10.307 2.994 1.00 22.43 C ATOM 896 SD MET A 56 -8.990 -11.638 2.900 1.00 62.15 S ATOM 897 CE MET A 56 -8.084 -12.989 3.654 1.00 20.22 C ATOM 0 H MET A 56 -9.057 -11.070 0.926 1.00 63.52 H new ATOM 0 HA MET A 56 -9.183 -8.117 0.683 1.00 10.04 H new ATOM 0 HB2 MET A 56 -7.572 -8.207 2.631 1.00 24.44 H new ATOM 0 HB3 MET A 56 -9.210 -8.719 2.983 1.00 24.44 H new ATOM 0 HG2 MET A 56 -6.880 -10.596 2.441 1.00 22.43 H new ATOM 0 HG3 MET A 56 -7.475 -10.165 4.033 1.00 22.43 H new ATOM 0 HE1 MET A 56 -8.708 -13.883 3.667 1.00 20.22 H new ATOM 0 HE2 MET A 56 -7.179 -13.186 3.079 1.00 20.22 H new ATOM 0 HE3 MET A 56 -7.813 -12.720 4.675 1.00 20.22 H new ATOM 907 N ILE A 57 -7.015 -7.871 -0.504 1.00 64.42 N ATOM 908 CA ILE A 57 -5.834 -7.743 -1.370 1.00 10.13 C ATOM 909 C ILE A 57 -4.813 -6.761 -0.781 1.00 45.12 C ATOM 910 O ILE A 57 -5.192 -5.743 -0.188 1.00 54.42 O ATOM 911 CB ILE A 57 -6.237 -7.276 -2.795 1.00 60.40 C ATOM 912 CG1 ILE A 57 -7.021 -5.949 -2.726 1.00 5.21 C ATOM 913 CG2 ILE A 57 -7.062 -8.355 -3.499 1.00 11.42 C ATOM 914 CD1 ILE A 57 -7.463 -5.421 -4.075 1.00 41.43 C ATOM 0 H ILE A 57 -7.565 -7.016 -0.418 1.00 64.42 H new ATOM 0 HA ILE A 57 -5.375 -8.729 -1.434 1.00 10.13 H new ATOM 0 HB ILE A 57 -5.329 -7.108 -3.374 1.00 60.40 H new ATOM 0 HG12 ILE A 57 -7.900 -6.091 -2.098 1.00 5.21 H new ATOM 0 HG13 ILE A 57 -6.400 -5.197 -2.239 1.00 5.21 H new ATOM 0 HG21 ILE A 57 -7.336 -8.011 -4.496 1.00 11.42 H new ATOM 0 HG22 ILE A 57 -6.473 -9.269 -3.579 1.00 11.42 H new ATOM 0 HG23 ILE A 57 -7.966 -8.555 -2.924 1.00 11.42 H new ATOM 0 HD11 ILE A 57 -8.007 -4.486 -3.939 1.00 41.43 H new ATOM 0 HD12 ILE A 57 -6.588 -5.244 -4.701 1.00 41.43 H new ATOM 0 HD13 ILE A 57 -8.112 -6.152 -4.557 1.00 41.43 H new ATOM 926 N GLN A 58 -3.518 -7.059 -0.940 1.00 70.41 N ATOM 927 CA GLN A 58 -2.471 -6.171 -0.424 1.00 63.11 C ATOM 928 C GLN A 58 -2.075 -5.131 -1.483 1.00 71.14 C ATOM 929 O GLN A 58 -1.381 -5.446 -2.445 1.00 23.50 O ATOM 930 CB GLN A 58 -1.235 -6.982 0.005 1.00 14.43 C ATOM 931 CG GLN A 58 -1.429 -7.850 1.252 1.00 51.42 C ATOM 932 CD GLN A 58 -2.473 -8.944 1.077 1.00 54.31 C ATOM 933 OE1 GLN A 58 -3.644 -8.766 1.395 1.00 4.30 O ATOM 934 NE2 GLN A 58 -2.059 -10.079 0.555 1.00 63.45 N ATOM 0 H GLN A 58 -3.174 -7.894 -1.414 1.00 70.41 H new ATOM 0 HA GLN A 58 -2.868 -5.650 0.448 1.00 63.11 H new ATOM 0 HB2 GLN A 58 -0.936 -7.625 -0.823 1.00 14.43 H new ATOM 0 HB3 GLN A 58 -0.411 -6.291 0.186 1.00 14.43 H new ATOM 0 HG2 GLN A 58 -0.476 -8.308 1.517 1.00 51.42 H new ATOM 0 HG3 GLN A 58 -1.720 -7.212 2.087 1.00 51.42 H new ATOM 0 HE21 GLN A 58 -1.078 -10.196 0.301 1.00 63.45 H new ATOM 0 HE22 GLN A 58 -2.719 -10.842 0.404 1.00 63.45 H new ATOM 943 N VAL A 59 -2.515 -3.891 -1.307 1.00 44.42 N ATOM 944 CA VAL A 59 -2.226 -2.826 -2.278 1.00 42.33 C ATOM 945 C VAL A 59 -1.077 -1.933 -1.803 1.00 15.04 C ATOM 946 O VAL A 59 -1.087 -1.447 -0.676 1.00 64.14 O ATOM 947 CB VAL A 59 -3.480 -1.963 -2.560 1.00 70.54 C ATOM 948 CG1 VAL A 59 -3.152 -0.784 -3.475 1.00 25.41 C ATOM 949 CG2 VAL A 59 -4.581 -2.830 -3.171 1.00 24.15 C ATOM 0 H VAL A 59 -3.072 -3.592 -0.506 1.00 44.42 H new ATOM 0 HA VAL A 59 -1.925 -3.315 -3.205 1.00 42.33 H new ATOM 0 HB VAL A 59 -3.833 -1.554 -1.613 1.00 70.54 H new ATOM 0 HG11 VAL A 59 -4.055 -0.199 -3.652 1.00 25.41 H new ATOM 0 HG12 VAL A 59 -2.399 -0.154 -3.001 1.00 25.41 H new ATOM 0 HG13 VAL A 59 -2.768 -1.156 -4.425 1.00 25.41 H new ATOM 0 HG21 VAL A 59 -5.460 -2.217 -3.367 1.00 24.15 H new ATOM 0 HG22 VAL A 59 -4.226 -3.264 -4.106 1.00 24.15 H new ATOM 0 HG23 VAL A 59 -4.843 -3.628 -2.477 1.00 24.15 H new ATOM 959 N SER A 60 -0.093 -1.707 -2.667 1.00 32.23 N ATOM 960 CA SER A 60 1.103 -0.942 -2.284 1.00 3.25 C ATOM 961 C SER A 60 1.394 0.206 -3.256 1.00 51.21 C ATOM 962 O SER A 60 1.058 0.144 -4.440 1.00 3.20 O ATOM 963 CB SER A 60 2.327 -1.864 -2.201 1.00 62.43 C ATOM 964 OG SER A 60 3.482 -1.150 -1.790 1.00 12.24 O ATOM 0 H SER A 60 -0.093 -2.037 -3.632 1.00 32.23 H new ATOM 0 HA SER A 60 0.900 -0.509 -1.305 1.00 3.25 H new ATOM 0 HB2 SER A 60 2.128 -2.674 -1.499 1.00 62.43 H new ATOM 0 HB3 SER A 60 2.507 -2.322 -3.174 1.00 62.43 H new ATOM 0 HG SER A 60 4.284 -1.621 -2.097 1.00 12.24 H new ATOM 970 N ILE A 61 2.016 1.261 -2.738 1.00 54.13 N ATOM 971 CA ILE A 61 2.434 2.414 -3.548 1.00 3.43 C ATOM 972 C ILE A 61 3.874 2.831 -3.195 1.00 12.23 C ATOM 973 O ILE A 61 4.255 2.799 -2.026 1.00 61.11 O ATOM 974 CB ILE A 61 1.488 3.631 -3.347 1.00 72.40 C ATOM 975 CG1 ILE A 61 1.359 3.972 -1.850 1.00 1.03 C ATOM 976 CG2 ILE A 61 0.116 3.357 -3.963 1.00 13.11 C ATOM 977 CD1 ILE A 61 0.476 5.167 -1.559 1.00 31.44 C ATOM 0 H ILE A 61 2.247 1.346 -1.748 1.00 54.13 H new ATOM 0 HA ILE A 61 2.386 2.105 -4.592 1.00 3.43 H new ATOM 0 HB ILE A 61 1.921 4.491 -3.857 1.00 72.40 H new ATOM 0 HG12 ILE A 61 0.961 3.104 -1.324 1.00 1.03 H new ATOM 0 HG13 ILE A 61 2.353 4.162 -1.445 1.00 1.03 H new ATOM 0 HG21 ILE A 61 -0.530 4.221 -3.811 1.00 13.11 H new ATOM 0 HG22 ILE A 61 0.227 3.171 -5.031 1.00 13.11 H new ATOM 0 HG23 ILE A 61 -0.329 2.483 -3.487 1.00 13.11 H new ATOM 0 HD11 ILE A 61 0.439 5.339 -0.483 1.00 31.44 H new ATOM 0 HD12 ILE A 61 0.883 6.049 -2.053 1.00 31.44 H new ATOM 0 HD13 ILE A 61 -0.531 4.975 -1.931 1.00 31.44 H new ATOM 989 N PRO A 62 4.695 3.222 -4.192 1.00 34.22 N ATOM 990 CA PRO A 62 6.099 3.616 -3.953 1.00 50.53 C ATOM 991 C PRO A 62 6.236 4.760 -2.928 1.00 23.40 C ATOM 992 O PRO A 62 5.335 5.588 -2.782 1.00 72.41 O ATOM 993 CB PRO A 62 6.599 4.055 -5.344 1.00 74.24 C ATOM 994 CG PRO A 62 5.367 4.271 -6.159 1.00 35.03 C ATOM 995 CD PRO A 62 4.336 3.318 -5.617 1.00 72.52 C ATOM 0 HA PRO A 62 6.677 2.798 -3.523 1.00 50.53 H new ATOM 0 HB2 PRO A 62 7.191 4.968 -5.278 1.00 74.24 H new ATOM 0 HB3 PRO A 62 7.237 3.292 -5.791 1.00 74.24 H new ATOM 0 HG2 PRO A 62 5.024 5.303 -6.081 1.00 35.03 H new ATOM 0 HG3 PRO A 62 5.559 4.078 -7.214 1.00 35.03 H new ATOM 0 HD2 PRO A 62 3.323 3.697 -5.754 1.00 72.52 H new ATOM 0 HD3 PRO A 62 4.383 2.348 -6.112 1.00 72.52 H new ATOM 1003 N ALA A 63 7.376 4.804 -2.231 1.00 14.45 N ATOM 1004 CA ALA A 63 7.626 5.801 -1.173 1.00 41.54 C ATOM 1005 C ALA A 63 7.367 7.251 -1.628 1.00 31.22 C ATOM 1006 O ALA A 63 6.986 8.103 -0.825 1.00 73.30 O ATOM 1007 CB ALA A 63 9.058 5.667 -0.669 1.00 61.05 C ATOM 0 H ALA A 63 8.150 4.156 -2.379 1.00 14.45 H new ATOM 0 HA ALA A 63 6.918 5.593 -0.371 1.00 41.54 H new ATOM 0 HB1 ALA A 63 9.239 6.405 0.112 1.00 61.05 H new ATOM 0 HB2 ALA A 63 9.209 4.666 -0.265 1.00 61.05 H new ATOM 0 HB3 ALA A 63 9.751 5.834 -1.494 1.00 61.05 H new ATOM 1013 N SER A 64 7.569 7.522 -2.914 1.00 64.53 N ATOM 1014 CA SER A 64 7.398 8.877 -3.465 1.00 24.30 C ATOM 1015 C SER A 64 5.931 9.340 -3.439 1.00 60.15 C ATOM 1016 O SER A 64 5.646 10.539 -3.499 1.00 54.42 O ATOM 1017 CB SER A 64 7.931 8.931 -4.903 1.00 52.23 C ATOM 1018 OG SER A 64 7.273 7.985 -5.732 1.00 10.10 O ATOM 0 H SER A 64 7.852 6.824 -3.602 1.00 64.53 H new ATOM 0 HA SER A 64 7.968 9.556 -2.830 1.00 24.30 H new ATOM 0 HB2 SER A 64 7.790 9.933 -5.308 1.00 52.23 H new ATOM 0 HB3 SER A 64 9.003 8.735 -4.903 1.00 52.23 H new ATOM 0 HG SER A 64 7.631 8.043 -6.642 1.00 10.10 H new ATOM 1024 N VAL A 65 5.005 8.391 -3.345 1.00 34.11 N ATOM 1025 CA VAL A 65 3.570 8.700 -3.316 1.00 32.33 C ATOM 1026 C VAL A 65 3.096 9.040 -1.885 1.00 42.41 C ATOM 1027 O VAL A 65 3.413 8.323 -0.933 1.00 4.22 O ATOM 1028 CB VAL A 65 2.744 7.510 -3.873 1.00 61.01 C ATOM 1029 CG1 VAL A 65 1.251 7.831 -3.902 1.00 40.23 C ATOM 1030 CG2 VAL A 65 3.239 7.122 -5.262 1.00 44.22 C ATOM 0 H VAL A 65 5.219 7.395 -3.287 1.00 34.11 H new ATOM 0 HA VAL A 65 3.410 9.574 -3.948 1.00 32.33 H new ATOM 0 HB VAL A 65 2.886 6.662 -3.203 1.00 61.01 H new ATOM 0 HG11 VAL A 65 0.703 6.976 -4.298 1.00 40.23 H new ATOM 0 HG12 VAL A 65 0.906 8.047 -2.891 1.00 40.23 H new ATOM 0 HG13 VAL A 65 1.078 8.699 -4.538 1.00 40.23 H new ATOM 0 HG21 VAL A 65 2.649 6.286 -5.638 1.00 44.22 H new ATOM 0 HG22 VAL A 65 3.135 7.972 -5.936 1.00 44.22 H new ATOM 0 HG23 VAL A 65 4.288 6.830 -5.206 1.00 44.22 H new ATOM 1040 N PRO A 66 2.334 10.147 -1.713 1.00 23.43 N ATOM 1041 CA PRO A 66 1.849 10.596 -0.391 1.00 24.33 C ATOM 1042 C PRO A 66 1.079 9.511 0.392 1.00 43.34 C ATOM 1043 O PRO A 66 0.576 8.541 -0.178 1.00 74.14 O ATOM 1044 CB PRO A 66 0.922 11.786 -0.724 1.00 61.01 C ATOM 1045 CG PRO A 66 0.664 11.686 -2.192 1.00 13.55 C ATOM 1046 CD PRO A 66 1.892 11.059 -2.783 1.00 72.40 C ATOM 0 HA PRO A 66 2.684 10.852 0.262 1.00 24.33 H new ATOM 0 HB2 PRO A 66 -0.007 11.731 -0.157 1.00 61.01 H new ATOM 0 HB3 PRO A 66 1.394 12.735 -0.471 1.00 61.01 H new ATOM 0 HG2 PRO A 66 -0.219 11.080 -2.393 1.00 13.55 H new ATOM 0 HG3 PRO A 66 0.481 12.670 -2.624 1.00 13.55 H new ATOM 0 HD2 PRO A 66 1.670 10.523 -3.706 1.00 72.40 H new ATOM 0 HD3 PRO A 66 2.652 11.803 -3.021 1.00 72.40 H new ATOM 1054 N LEU A 67 1.001 9.688 1.710 1.00 63.21 N ATOM 1055 CA LEU A 67 0.315 8.738 2.596 1.00 2.50 C ATOM 1056 C LEU A 67 -1.218 8.874 2.503 1.00 44.10 C ATOM 1057 O LEU A 67 -1.761 9.976 2.601 1.00 35.02 O ATOM 1058 CB LEU A 67 0.770 8.967 4.046 1.00 25.25 C ATOM 1059 CG LEU A 67 0.176 8.006 5.094 1.00 31.44 C ATOM 1060 CD1 LEU A 67 0.608 6.569 4.824 1.00 60.00 C ATOM 1061 CD2 LEU A 67 0.570 8.432 6.508 1.00 3.30 C ATOM 0 H LEU A 67 1.408 10.488 2.195 1.00 63.21 H new ATOM 0 HA LEU A 67 0.579 7.730 2.277 1.00 2.50 H new ATOM 0 HB2 LEU A 67 1.857 8.888 4.083 1.00 25.25 H new ATOM 0 HB3 LEU A 67 0.515 9.988 4.330 1.00 25.25 H new ATOM 0 HG LEU A 67 -0.910 8.053 5.014 1.00 31.44 H new ATOM 0 HD11 LEU A 67 0.175 5.911 5.578 1.00 60.00 H new ATOM 0 HD12 LEU A 67 0.263 6.265 3.836 1.00 60.00 H new ATOM 0 HD13 LEU A 67 1.695 6.502 4.865 1.00 60.00 H new ATOM 0 HD21 LEU A 67 0.139 7.739 7.230 1.00 3.30 H new ATOM 0 HD22 LEU A 67 1.656 8.424 6.601 1.00 3.30 H new ATOM 0 HD23 LEU A 67 0.196 9.437 6.703 1.00 3.30 H new ATOM 1073 N LYS A 68 -1.912 7.752 2.303 1.00 1.30 N ATOM 1074 CA LYS A 68 -3.379 7.748 2.310 1.00 43.35 C ATOM 1075 C LYS A 68 -3.931 7.568 3.731 1.00 32.13 C ATOM 1076 O LYS A 68 -3.627 6.587 4.413 1.00 23.11 O ATOM 1077 CB LYS A 68 -3.947 6.656 1.395 1.00 5.20 C ATOM 1078 CG LYS A 68 -3.924 6.996 -0.100 1.00 44.44 C ATOM 1079 CD LYS A 68 -2.506 7.150 -0.662 1.00 12.02 C ATOM 1080 CE LYS A 68 -2.241 8.558 -1.190 1.00 70.42 C ATOM 1081 NZ LYS A 68 -3.157 8.938 -2.301 1.00 64.01 N ATOM 0 H LYS A 68 -1.487 6.840 2.135 1.00 1.30 H new ATOM 0 HA LYS A 68 -3.696 8.719 1.929 1.00 43.35 H new ATOM 0 HB2 LYS A 68 -3.381 5.738 1.554 1.00 5.20 H new ATOM 0 HB3 LYS A 68 -4.976 6.452 1.691 1.00 5.20 H new ATOM 0 HG2 LYS A 68 -4.444 6.213 -0.652 1.00 44.44 H new ATOM 0 HG3 LYS A 68 -4.476 7.922 -0.264 1.00 44.44 H new ATOM 0 HD2 LYS A 68 -1.781 6.914 0.117 1.00 12.02 H new ATOM 0 HD3 LYS A 68 -2.356 6.429 -1.465 1.00 12.02 H new ATOM 0 HE2 LYS A 68 -2.349 9.273 -0.375 1.00 70.42 H new ATOM 0 HE3 LYS A 68 -1.210 8.623 -1.537 1.00 70.42 H new ATOM 0 HZ1 LYS A 68 -2.610 9.050 -3.179 1.00 64.01 H new ATOM 0 HZ2 LYS A 68 -3.872 8.194 -2.431 1.00 64.01 H new ATOM 0 HZ3 LYS A 68 -3.629 9.835 -2.070 1.00 64.01 H new ATOM 1095 N GLU A 69 -4.755 8.518 4.153 1.00 0.41 N ATOM 1096 CA GLU A 69 -5.331 8.537 5.505 1.00 23.54 C ATOM 1097 C GLU A 69 -6.867 8.407 5.464 1.00 71.40 C ATOM 1098 O GLU A 69 -7.584 9.169 6.115 1.00 44.14 O ATOM 1099 CB GLU A 69 -4.933 9.850 6.189 1.00 64.12 C ATOM 1100 CG GLU A 69 -3.436 9.983 6.453 1.00 24.13 C ATOM 1101 CD GLU A 69 -3.053 11.352 6.998 1.00 1.14 C ATOM 1102 OE1 GLU A 69 -3.326 11.627 8.188 1.00 30.13 O ATOM 1103 OE2 GLU A 69 -2.489 12.167 6.239 1.00 64.15 O ATOM 0 H GLU A 69 -5.048 9.303 3.571 1.00 0.41 H new ATOM 0 HA GLU A 69 -4.945 7.686 6.066 1.00 23.54 H new ATOM 0 HB2 GLU A 69 -5.257 10.685 5.567 1.00 64.12 H new ATOM 0 HB3 GLU A 69 -5.467 9.931 7.136 1.00 64.12 H new ATOM 0 HG2 GLU A 69 -3.127 9.215 7.162 1.00 24.13 H new ATOM 0 HG3 GLU A 69 -2.891 9.800 5.527 1.00 24.13 H new ATOM 1110 N PHE A 70 -7.362 7.422 4.717 1.00 51.34 N ATOM 1111 CA PHE A 70 -8.809 7.270 4.490 1.00 62.21 C ATOM 1112 C PHE A 70 -9.517 6.498 5.621 1.00 11.24 C ATOM 1113 O PHE A 70 -8.887 6.021 6.566 1.00 53.30 O ATOM 1114 CB PHE A 70 -9.063 6.572 3.146 1.00 62.41 C ATOM 1115 CG PHE A 70 -8.481 7.299 1.958 1.00 35.41 C ATOM 1116 CD1 PHE A 70 -8.514 8.687 1.884 1.00 72.50 C ATOM 1117 CD2 PHE A 70 -7.904 6.595 0.910 1.00 21.43 C ATOM 1118 CE1 PHE A 70 -7.984 9.350 0.793 1.00 12.10 C ATOM 1119 CE2 PHE A 70 -7.376 7.255 -0.181 1.00 65.43 C ATOM 1120 CZ PHE A 70 -7.415 8.633 -0.240 1.00 12.14 C ATOM 0 H PHE A 70 -6.788 6.715 4.257 1.00 51.34 H new ATOM 0 HA PHE A 70 -9.231 8.275 4.475 1.00 62.21 H new ATOM 0 HB2 PHE A 70 -8.644 5.567 3.185 1.00 62.41 H new ATOM 0 HB3 PHE A 70 -10.138 6.463 3.002 1.00 62.41 H new ATOM 0 HD1 PHE A 70 -8.959 9.254 2.688 1.00 72.50 H new ATOM 0 HD2 PHE A 70 -7.868 5.516 0.949 1.00 21.43 H new ATOM 0 HE1 PHE A 70 -8.015 10.429 0.749 1.00 12.10 H new ATOM 0 HE2 PHE A 70 -6.932 6.693 -0.989 1.00 65.43 H new ATOM 0 HZ PHE A 70 -7.001 9.150 -1.093 1.00 12.14 H new ATOM 1130 N ASP A 71 -10.840 6.384 5.499 1.00 50.03 N ATOM 1131 CA ASP A 71 -11.681 5.728 6.509 1.00 71.31 C ATOM 1132 C ASP A 71 -12.006 4.271 6.119 1.00 71.15 C ATOM 1133 O ASP A 71 -11.935 3.906 4.946 1.00 44.43 O ATOM 1134 CB ASP A 71 -12.971 6.540 6.677 1.00 44.01 C ATOM 1135 CG ASP A 71 -13.946 5.898 7.644 1.00 52.24 C ATOM 1136 OD1 ASP A 71 -13.680 5.922 8.861 1.00 11.03 O ATOM 1137 OD2 ASP A 71 -14.971 5.353 7.191 1.00 50.12 O ATOM 0 H ASP A 71 -11.361 6.743 4.699 1.00 50.03 H new ATOM 0 HA ASP A 71 -11.137 5.692 7.453 1.00 71.31 H new ATOM 0 HB2 ASP A 71 -12.722 7.541 7.030 1.00 44.01 H new ATOM 0 HB3 ASP A 71 -13.452 6.655 5.706 1.00 44.01 H new ATOM 1142 N TYR A 72 -12.381 3.451 7.109 1.00 62.34 N ATOM 1143 CA TYR A 72 -12.701 2.031 6.875 1.00 23.33 C ATOM 1144 C TYR A 72 -13.869 1.850 5.885 1.00 74.22 C ATOM 1145 O TYR A 72 -13.895 0.902 5.099 1.00 35.31 O ATOM 1146 CB TYR A 72 -13.033 1.334 8.205 1.00 21.12 C ATOM 1147 CG TYR A 72 -13.368 -0.144 8.061 1.00 72.13 C ATOM 1148 CD1 TYR A 72 -12.368 -1.090 7.864 1.00 51.24 C ATOM 1149 CD2 TYR A 72 -14.685 -0.590 8.119 1.00 2.31 C ATOM 1150 CE1 TYR A 72 -12.670 -2.433 7.729 1.00 13.30 C ATOM 1151 CE2 TYR A 72 -14.993 -1.931 7.986 1.00 13.44 C ATOM 1152 CZ TYR A 72 -13.983 -2.847 7.791 1.00 23.03 C ATOM 1153 OH TYR A 72 -14.286 -4.187 7.657 1.00 63.24 O ATOM 0 H TYR A 72 -12.471 3.744 8.082 1.00 62.34 H new ATOM 0 HA TYR A 72 -11.818 1.573 6.430 1.00 23.33 H new ATOM 0 HB2 TYR A 72 -12.184 1.440 8.881 1.00 21.12 H new ATOM 0 HB3 TYR A 72 -13.877 1.844 8.670 1.00 21.12 H new ATOM 0 HD1 TYR A 72 -11.337 -0.770 7.816 1.00 51.24 H new ATOM 0 HD2 TYR A 72 -15.481 0.124 8.271 1.00 2.31 H new ATOM 0 HE1 TYR A 72 -11.881 -3.154 7.576 1.00 13.30 H new ATOM 0 HE2 TYR A 72 -16.021 -2.259 8.035 1.00 13.44 H new ATOM 0 HH TYR A 72 -15.256 -4.312 7.726 1.00 63.24 H new ATOM 1163 N ASN A 73 -14.844 2.757 5.934 1.00 1.11 N ATOM 1164 CA ASN A 73 -16.021 2.675 5.058 1.00 35.40 C ATOM 1165 C ASN A 73 -15.828 3.503 3.777 1.00 11.13 C ATOM 1166 O ASN A 73 -16.732 3.590 2.941 1.00 11.11 O ATOM 1167 CB ASN A 73 -17.271 3.174 5.801 1.00 30.32 C ATOM 1168 CG ASN A 73 -17.426 2.570 7.187 1.00 32.31 C ATOM 1169 OD1 ASN A 73 -16.946 1.356 7.378 1.00 4.20 O flip ATOM 1170 ND2 ASN A 73 -17.982 3.193 8.086 1.00 2.13 N flip ATOM 0 H ASN A 73 -14.846 3.556 6.568 1.00 1.11 H new ATOM 0 HA ASN A 73 -16.150 1.630 4.778 1.00 35.40 H new ATOM 0 HB2 ASN A 73 -17.225 4.260 5.888 1.00 30.32 H new ATOM 0 HB3 ASN A 73 -18.155 2.939 5.209 1.00 30.32 H new ATOM 0 HD21 ASN A 73 -18.343 4.130 7.909 1.00 2.13 H new ATOM 0 HD22 ASN A 73 -18.083 2.774 9.010 1.00 2.13 H new ATOM 1177 N ALA A 74 -14.650 4.105 3.624 1.00 12.50 N ATOM 1178 CA ALA A 74 -14.364 4.959 2.467 1.00 52.45 C ATOM 1179 C ALA A 74 -14.143 4.135 1.191 1.00 62.23 C ATOM 1180 O ALA A 74 -13.438 3.124 1.202 1.00 43.11 O ATOM 1181 CB ALA A 74 -13.147 5.842 2.739 1.00 5.21 C ATOM 0 H ALA A 74 -13.877 4.019 4.284 1.00 12.50 H new ATOM 0 HA ALA A 74 -15.236 5.593 2.308 1.00 52.45 H new ATOM 0 HB1 ALA A 74 -12.950 6.469 1.869 1.00 5.21 H new ATOM 0 HB2 ALA A 74 -13.343 6.474 3.605 1.00 5.21 H new ATOM 0 HB3 ALA A 74 -12.279 5.214 2.937 1.00 5.21 H new ATOM 1187 N ARG A 75 -14.755 4.576 0.094 1.00 25.41 N ATOM 1188 CA ARG A 75 -14.575 3.921 -1.203 1.00 32.13 C ATOM 1189 C ARG A 75 -13.248 4.354 -1.839 1.00 4.40 C ATOM 1190 O ARG A 75 -12.988 5.547 -1.983 1.00 42.44 O ATOM 1191 CB ARG A 75 -15.738 4.268 -2.147 1.00 32.01 C ATOM 1192 CG ARG A 75 -17.103 3.796 -1.654 1.00 21.45 C ATOM 1193 CD ARG A 75 -18.225 4.196 -2.613 1.00 41.43 C ATOM 1194 NE ARG A 75 -19.530 3.713 -2.163 1.00 3.11 N ATOM 1195 CZ ARG A 75 -20.655 4.356 -2.332 1.00 54.31 C ATOM 1196 NH1 ARG A 75 -20.686 5.468 -2.995 1.00 20.22 N ATOM 1197 NH2 ARG A 75 -21.757 3.863 -1.865 1.00 0.23 N ATOM 0 H ARG A 75 -15.379 5.383 0.076 1.00 25.41 H new ATOM 0 HA ARG A 75 -14.559 2.843 -1.042 1.00 32.13 H new ATOM 0 HB2 ARG A 75 -15.768 5.349 -2.287 1.00 32.01 H new ATOM 0 HB3 ARG A 75 -15.543 3.825 -3.124 1.00 32.01 H new ATOM 0 HG2 ARG A 75 -17.093 2.712 -1.539 1.00 21.45 H new ATOM 0 HG3 ARG A 75 -17.299 4.219 -0.669 1.00 21.45 H new ATOM 0 HD2 ARG A 75 -18.253 5.282 -2.705 1.00 41.43 H new ATOM 0 HD3 ARG A 75 -18.013 3.797 -3.605 1.00 41.43 H new ATOM 0 HE ARG A 75 -19.564 2.813 -1.685 1.00 3.11 H new ATOM 0 HH11 ARG A 75 -19.827 5.850 -3.391 1.00 20.22 H new ATOM 0 HH12 ARG A 75 -21.569 5.962 -3.121 1.00 20.22 H new ATOM 0 HH21 ARG A 75 -21.747 2.974 -1.366 1.00 0.23 H new ATOM 0 HH22 ARG A 75 -22.636 4.364 -1.996 1.00 0.23 H new ATOM 1211 N VAL A 76 -12.412 3.391 -2.219 1.00 31.32 N ATOM 1212 CA VAL A 76 -11.100 3.703 -2.803 1.00 31.32 C ATOM 1213 C VAL A 76 -10.851 2.957 -4.122 1.00 2.44 C ATOM 1214 O VAL A 76 -11.236 1.800 -4.284 1.00 55.20 O ATOM 1215 CB VAL A 76 -9.951 3.385 -1.814 1.00 42.24 C ATOM 1216 CG1 VAL A 76 -10.012 4.312 -0.603 1.00 72.00 C ATOM 1217 CG2 VAL A 76 -10.001 1.920 -1.376 1.00 15.45 C ATOM 0 H VAL A 76 -12.613 2.394 -2.136 1.00 31.32 H new ATOM 0 HA VAL A 76 -11.113 4.773 -3.013 1.00 31.32 H new ATOM 0 HB VAL A 76 -9.004 3.554 -2.327 1.00 42.24 H new ATOM 0 HG11 VAL A 76 -9.197 4.073 0.080 1.00 72.00 H new ATOM 0 HG12 VAL A 76 -9.918 5.347 -0.932 1.00 72.00 H new ATOM 0 HG13 VAL A 76 -10.965 4.179 -0.091 1.00 72.00 H new ATOM 0 HG21 VAL A 76 -9.185 1.720 -0.682 1.00 15.45 H new ATOM 0 HG22 VAL A 76 -10.953 1.720 -0.884 1.00 15.45 H new ATOM 0 HG23 VAL A 76 -9.901 1.276 -2.249 1.00 15.45 H new ATOM 1227 N GLU A 77 -10.199 3.639 -5.063 1.00 43.35 N ATOM 1228 CA GLU A 77 -9.832 3.041 -6.350 1.00 30.23 C ATOM 1229 C GLU A 77 -8.355 3.313 -6.676 1.00 21.34 C ATOM 1230 O GLU A 77 -7.690 4.104 -5.998 1.00 22.25 O ATOM 1231 CB GLU A 77 -10.734 3.581 -7.470 1.00 22.12 C ATOM 1232 CG GLU A 77 -10.575 5.075 -7.738 1.00 33.22 C ATOM 1233 CD GLU A 77 -11.431 5.553 -8.901 1.00 33.22 C ATOM 1234 OE1 GLU A 77 -10.957 5.504 -10.062 1.00 64.13 O ATOM 1235 OE2 GLU A 77 -12.581 5.977 -8.666 1.00 44.44 O ATOM 0 H GLU A 77 -9.912 4.612 -4.959 1.00 43.35 H new ATOM 0 HA GLU A 77 -9.974 1.963 -6.277 1.00 30.23 H new ATOM 0 HB2 GLU A 77 -10.520 3.034 -8.388 1.00 22.12 H new ATOM 0 HB3 GLU A 77 -11.774 3.378 -7.213 1.00 22.12 H new ATOM 0 HG2 GLU A 77 -10.843 5.632 -6.841 1.00 33.22 H new ATOM 0 HG3 GLU A 77 -9.528 5.294 -7.948 1.00 33.22 H new ATOM 1242 N LEU A 78 -7.844 2.663 -7.718 1.00 14.13 N ATOM 1243 CA LEU A 78 -6.425 2.777 -8.075 1.00 51.12 C ATOM 1244 C LEU A 78 -6.229 3.469 -9.431 1.00 71.12 C ATOM 1245 O LEU A 78 -6.905 3.146 -10.409 1.00 62.40 O ATOM 1246 CB LEU A 78 -5.782 1.384 -8.086 1.00 13.21 C ATOM 1247 CG LEU A 78 -5.832 0.640 -6.739 1.00 20.25 C ATOM 1248 CD1 LEU A 78 -5.176 -0.734 -6.845 1.00 63.55 C ATOM 1249 CD2 LEU A 78 -5.169 1.475 -5.647 1.00 24.53 C ATOM 0 H LEU A 78 -8.385 2.053 -8.331 1.00 14.13 H new ATOM 0 HA LEU A 78 -5.937 3.398 -7.323 1.00 51.12 H new ATOM 0 HB2 LEU A 78 -6.280 0.775 -8.840 1.00 13.21 H new ATOM 0 HB3 LEU A 78 -4.741 1.482 -8.393 1.00 13.21 H new ATOM 0 HG LEU A 78 -6.878 0.488 -6.472 1.00 20.25 H new ATOM 0 HD11 LEU A 78 -5.226 -1.237 -5.879 1.00 63.55 H new ATOM 0 HD12 LEU A 78 -5.700 -1.331 -7.592 1.00 63.55 H new ATOM 0 HD13 LEU A 78 -4.133 -0.618 -7.140 1.00 63.55 H new ATOM 0 HD21 LEU A 78 -5.212 0.936 -4.700 1.00 24.53 H new ATOM 0 HD22 LEU A 78 -4.128 1.660 -5.912 1.00 24.53 H new ATOM 0 HD23 LEU A 78 -5.693 2.426 -5.547 1.00 24.53 H new ATOM 1261 N ILE A 79 -5.302 4.425 -9.474 1.00 15.21 N ATOM 1262 CA ILE A 79 -4.989 5.158 -10.708 1.00 3.22 C ATOM 1263 C ILE A 79 -4.383 4.229 -11.785 1.00 23.20 C ATOM 1264 O ILE A 79 -4.982 4.007 -12.839 1.00 51.11 O ATOM 1265 CB ILE A 79 -4.022 6.336 -10.420 1.00 14.53 C ATOM 1266 CG1 ILE A 79 -4.639 7.299 -9.390 1.00 10.35 C ATOM 1267 CG2 ILE A 79 -3.671 7.085 -11.704 1.00 63.12 C ATOM 1268 CD1 ILE A 79 -5.938 7.938 -9.842 1.00 10.00 C ATOM 0 H ILE A 79 -4.750 4.714 -8.666 1.00 15.21 H new ATOM 0 HA ILE A 79 -5.928 5.556 -11.093 1.00 3.22 H new ATOM 0 HB ILE A 79 -3.102 5.923 -10.006 1.00 14.53 H new ATOM 0 HG12 ILE A 79 -4.817 6.756 -8.462 1.00 10.35 H new ATOM 0 HG13 ILE A 79 -3.918 8.085 -9.166 1.00 10.35 H new ATOM 0 HG21 ILE A 79 -2.992 7.906 -11.473 1.00 63.12 H new ATOM 0 HG22 ILE A 79 -3.189 6.402 -12.404 1.00 63.12 H new ATOM 0 HG23 ILE A 79 -4.581 7.483 -12.153 1.00 63.12 H new ATOM 0 HD11 ILE A 79 -6.308 8.602 -9.061 1.00 10.00 H new ATOM 0 HD12 ILE A 79 -5.764 8.511 -10.753 1.00 10.00 H new ATOM 0 HD13 ILE A 79 -6.677 7.161 -10.038 1.00 10.00 H new ATOM 1280 N ASN A 80 -3.188 3.695 -11.520 1.00 41.51 N ATOM 1281 CA ASN A 80 -2.560 2.703 -12.411 1.00 51.13 C ATOM 1282 C ASN A 80 -2.108 1.466 -11.614 1.00 35.52 C ATOM 1283 O ASN A 80 -0.990 1.426 -11.102 1.00 3.24 O ATOM 1284 CB ASN A 80 -1.359 3.302 -13.160 1.00 22.42 C ATOM 1285 CG ASN A 80 -1.745 4.459 -14.064 1.00 63.51 C ATOM 1286 OD1 ASN A 80 -1.582 5.677 -13.588 1.00 61.42 O flip ATOM 1287 ND2 ASN A 80 -2.176 4.259 -15.194 1.00 20.12 N flip ATOM 0 H ASN A 80 -2.632 3.930 -10.697 1.00 41.51 H new ATOM 0 HA ASN A 80 -3.309 2.404 -13.144 1.00 51.13 H new ATOM 0 HB2 ASN A 80 -0.619 3.644 -12.436 1.00 22.42 H new ATOM 0 HB3 ASN A 80 -0.884 2.523 -13.757 1.00 22.42 H new ATOM 0 HD21 ASN A 80 -2.291 3.304 -15.534 1.00 20.12 H new ATOM 0 HD22 ASN A 80 -2.419 5.047 -15.794 1.00 20.12 H new ATOM 1294 N PRO A 81 -2.993 0.462 -11.461 1.00 42.00 N ATOM 1295 CA PRO A 81 -2.685 -0.771 -10.713 1.00 14.12 C ATOM 1296 C PRO A 81 -1.882 -1.814 -11.521 1.00 43.32 C ATOM 1297 O PRO A 81 -2.110 -2.004 -12.716 1.00 72.32 O ATOM 1298 CB PRO A 81 -4.079 -1.308 -10.381 1.00 34.23 C ATOM 1299 CG PRO A 81 -4.928 -0.876 -11.533 1.00 5.40 C ATOM 1300 CD PRO A 81 -4.374 0.453 -11.993 1.00 63.02 C ATOM 0 HA PRO A 81 -2.049 -0.570 -9.851 1.00 14.12 H new ATOM 0 HB2 PRO A 81 -4.072 -2.393 -10.277 1.00 34.23 H new ATOM 0 HB3 PRO A 81 -4.448 -0.900 -9.440 1.00 34.23 H new ATOM 0 HG2 PRO A 81 -4.895 -1.611 -12.338 1.00 5.40 H new ATOM 0 HG3 PRO A 81 -5.971 -0.779 -11.232 1.00 5.40 H new ATOM 0 HD2 PRO A 81 -4.385 0.536 -13.080 1.00 63.02 H new ATOM 0 HD3 PRO A 81 -4.958 1.287 -11.603 1.00 63.02 H new ATOM 1308 N ILE A 82 -0.944 -2.487 -10.850 1.00 52.10 N ATOM 1309 CA ILE A 82 -0.190 -3.597 -11.449 1.00 24.34 C ATOM 1310 C ILE A 82 -0.135 -4.802 -10.489 1.00 54.14 C ATOM 1311 O ILE A 82 0.191 -4.658 -9.304 1.00 61.13 O ATOM 1312 CB ILE A 82 1.266 -3.186 -11.827 1.00 43.02 C ATOM 1313 CG1 ILE A 82 2.049 -2.725 -10.581 1.00 61.52 C ATOM 1314 CG2 ILE A 82 1.258 -2.092 -12.895 1.00 63.43 C ATOM 1315 CD1 ILE A 82 3.506 -2.397 -10.844 1.00 41.01 C ATOM 0 H ILE A 82 -0.686 -2.282 -9.885 1.00 52.10 H new ATOM 0 HA ILE A 82 -0.719 -3.872 -12.362 1.00 24.34 H new ATOM 0 HB ILE A 82 1.769 -4.062 -12.237 1.00 43.02 H new ATOM 0 HG12 ILE A 82 1.560 -1.844 -10.165 1.00 61.52 H new ATOM 0 HG13 ILE A 82 1.996 -3.507 -9.823 1.00 61.52 H new ATOM 0 HG21 ILE A 82 2.283 -1.820 -13.145 1.00 63.43 H new ATOM 0 HG22 ILE A 82 0.752 -2.459 -13.788 1.00 63.43 H new ATOM 0 HG23 ILE A 82 0.732 -1.216 -12.515 1.00 63.43 H new ATOM 0 HD11 ILE A 82 3.981 -2.082 -9.915 1.00 41.01 H new ATOM 0 HD12 ILE A 82 4.014 -3.281 -11.230 1.00 41.01 H new ATOM 0 HD13 ILE A 82 3.571 -1.592 -11.576 1.00 41.01 H new ATOM 1327 N ALA A 83 -0.480 -5.982 -10.995 1.00 11.13 N ATOM 1328 CA ALA A 83 -0.375 -7.219 -10.211 1.00 31.11 C ATOM 1329 C ALA A 83 1.097 -7.611 -10.003 1.00 14.30 C ATOM 1330 O ALA A 83 1.808 -7.930 -10.959 1.00 32.24 O ATOM 1331 CB ALA A 83 -1.141 -8.349 -10.894 1.00 43.25 C ATOM 0 H ALA A 83 -0.835 -6.113 -11.942 1.00 11.13 H new ATOM 0 HA ALA A 83 -0.820 -7.042 -9.232 1.00 31.11 H new ATOM 0 HB1 ALA A 83 -1.053 -9.259 -10.300 1.00 43.25 H new ATOM 0 HB2 ALA A 83 -2.192 -8.074 -10.983 1.00 43.25 H new ATOM 0 HB3 ALA A 83 -0.726 -8.522 -11.887 1.00 43.25 H new ATOM 1337 N ASP A 84 1.552 -7.574 -8.754 1.00 41.22 N ATOM 1338 CA ASP A 84 2.954 -7.848 -8.443 1.00 53.24 C ATOM 1339 C ASP A 84 3.270 -9.353 -8.498 1.00 11.42 C ATOM 1340 O ASP A 84 2.637 -10.167 -7.826 1.00 2.45 O ATOM 1341 CB ASP A 84 3.321 -7.281 -7.067 1.00 42.11 C ATOM 1342 CG ASP A 84 4.800 -7.456 -6.763 1.00 71.42 C ATOM 1343 OD1 ASP A 84 5.184 -8.507 -6.219 1.00 31.12 O ATOM 1344 OD2 ASP A 84 5.590 -6.546 -7.094 1.00 64.11 O ATOM 0 H ASP A 84 0.974 -7.358 -7.942 1.00 41.22 H new ATOM 0 HA ASP A 84 3.557 -7.354 -9.205 1.00 53.24 H new ATOM 0 HB2 ASP A 84 3.065 -6.222 -7.030 1.00 42.11 H new ATOM 0 HB3 ASP A 84 2.730 -7.779 -6.299 1.00 42.11 H new ATOM 1522 N TRP A 98 -1.117 -12.129 -2.617 1.00 41.24 N ATOM 1523 CA TRP A 98 -0.667 -11.242 -3.699 1.00 15.54 C ATOM 1524 C TRP A 98 -0.831 -9.733 -3.405 1.00 21.44 C ATOM 1525 O TRP A 98 -1.716 -9.287 -2.643 1.00 63.03 O ATOM 1526 CB TRP A 98 -1.372 -11.610 -5.017 1.00 3.34 C ATOM 1527 CG TRP A 98 -2.846 -11.297 -5.059 1.00 15.13 C ATOM 1528 CD1 TRP A 98 -3.769 -11.501 -4.071 1.00 14.20 C ATOM 1529 CD2 TRP A 98 -3.564 -10.749 -6.171 1.00 30.32 C ATOM 1530 NE1 TRP A 98 -5.011 -11.097 -4.497 1.00 0.53 N ATOM 1531 CE2 TRP A 98 -4.911 -10.639 -5.785 1.00 44.52 C ATOM 1532 CE3 TRP A 98 -3.196 -10.344 -7.460 1.00 51.32 C ATOM 1533 CZ2 TRP A 98 -5.891 -10.131 -6.638 1.00 41.14 C ATOM 1534 CZ3 TRP A 98 -4.167 -9.841 -8.303 1.00 55.41 C ATOM 1535 CH2 TRP A 98 -5.502 -9.742 -7.892 1.00 41.54 C ATOM 0 HA TRP A 98 0.407 -11.407 -3.786 1.00 15.54 H new ATOM 0 HB2 TRP A 98 -0.880 -11.082 -5.834 1.00 3.34 H new ATOM 0 HB3 TRP A 98 -1.237 -12.676 -5.199 1.00 3.34 H new ATOM 0 HD1 TRP A 98 -3.553 -11.918 -3.099 1.00 14.20 H new ATOM 0 HE1 TRP A 98 -5.868 -11.132 -3.945 1.00 0.53 H new ATOM 0 HE3 TRP A 98 -2.170 -10.424 -7.789 1.00 51.32 H new ATOM 0 HZ2 TRP A 98 -6.920 -10.047 -6.321 1.00 41.14 H new ATOM 0 HZ3 TRP A 98 -3.892 -9.518 -9.296 1.00 55.41 H new ATOM 0 HH2 TRP A 98 -6.239 -9.351 -8.578 1.00 41.54 H new ATOM 1546 N TYR A 99 0.051 -8.960 -4.047 1.00 5.31 N ATOM 1547 CA TYR A 99 0.072 -7.500 -3.941 1.00 64.11 C ATOM 1548 C TYR A 99 -0.354 -6.838 -5.259 1.00 33.12 C ATOM 1549 O TYR A 99 0.062 -7.254 -6.340 1.00 34.32 O ATOM 1550 CB TYR A 99 1.485 -7.007 -3.579 1.00 75.14 C ATOM 1551 CG TYR A 99 1.949 -7.382 -2.185 1.00 2.40 C ATOM 1552 CD1 TYR A 99 2.362 -8.677 -1.892 1.00 20.22 C ATOM 1553 CD2 TYR A 99 1.987 -6.435 -1.167 1.00 14.12 C ATOM 1554 CE1 TYR A 99 2.795 -9.016 -0.626 1.00 33.31 C ATOM 1555 CE2 TYR A 99 2.419 -6.769 0.102 1.00 62.21 C ATOM 1556 CZ TYR A 99 2.821 -8.060 0.369 1.00 70.53 C ATOM 1557 OH TYR A 99 3.253 -8.394 1.632 1.00 42.24 O ATOM 0 H TYR A 99 0.776 -9.334 -4.659 1.00 5.31 H new ATOM 0 HA TYR A 99 -0.633 -7.223 -3.157 1.00 64.11 H new ATOM 0 HB2 TYR A 99 2.192 -7.410 -4.303 1.00 75.14 H new ATOM 0 HB3 TYR A 99 1.513 -5.922 -3.677 1.00 75.14 H new ATOM 0 HD1 TYR A 99 2.344 -9.429 -2.667 1.00 20.22 H new ATOM 0 HD2 TYR A 99 1.674 -5.422 -1.372 1.00 14.12 H new ATOM 0 HE1 TYR A 99 3.113 -10.026 -0.415 1.00 33.31 H new ATOM 0 HE2 TYR A 99 2.442 -6.022 0.881 1.00 62.21 H new ATOM 0 HH TYR A 99 3.210 -7.605 2.212 1.00 42.24 H new ATOM 1567 N ILE A 100 -1.188 -5.810 -5.164 1.00 72.32 N ATOM 1568 CA ILE A 100 -1.523 -4.976 -6.320 1.00 70.33 C ATOM 1569 C ILE A 100 -0.995 -3.557 -6.100 1.00 24.42 C ATOM 1570 O ILE A 100 -1.539 -2.791 -5.306 1.00 1.34 O ATOM 1571 CB ILE A 100 -3.052 -4.922 -6.576 1.00 71.02 C ATOM 1572 CG1 ILE A 100 -3.631 -6.343 -6.697 1.00 64.51 C ATOM 1573 CG2 ILE A 100 -3.352 -4.112 -7.841 1.00 54.41 C ATOM 1574 CD1 ILE A 100 -5.130 -6.373 -6.920 1.00 20.34 C ATOM 0 H ILE A 100 -1.648 -5.530 -4.298 1.00 72.32 H new ATOM 0 HA ILE A 100 -1.054 -5.424 -7.196 1.00 70.33 H new ATOM 0 HB ILE A 100 -3.527 -4.429 -5.727 1.00 71.02 H new ATOM 0 HG12 ILE A 100 -3.139 -6.857 -7.523 1.00 64.51 H new ATOM 0 HG13 ILE A 100 -3.396 -6.900 -5.790 1.00 64.51 H new ATOM 0 HG21 ILE A 100 -4.429 -4.083 -8.008 1.00 54.41 H new ATOM 0 HG22 ILE A 100 -2.976 -3.096 -7.720 1.00 54.41 H new ATOM 0 HG23 ILE A 100 -2.865 -4.580 -8.697 1.00 54.41 H new ATOM 0 HD11 ILE A 100 -5.466 -7.407 -6.995 1.00 20.34 H new ATOM 0 HD12 ILE A 100 -5.632 -5.888 -6.083 1.00 20.34 H new ATOM 0 HD13 ILE A 100 -5.371 -5.845 -7.843 1.00 20.34 H new ATOM 1586 N LYS A 101 0.081 -3.215 -6.794 1.00 40.03 N ATOM 1587 CA LYS A 101 0.757 -1.936 -6.576 1.00 4.43 C ATOM 1588 C LYS A 101 0.288 -0.886 -7.586 1.00 11.01 C ATOM 1589 O LYS A 101 0.203 -1.152 -8.780 1.00 52.44 O ATOM 1590 CB LYS A 101 2.274 -2.142 -6.637 1.00 74.40 C ATOM 1591 CG LYS A 101 2.728 -3.301 -5.755 1.00 45.12 C ATOM 1592 CD LYS A 101 4.240 -3.399 -5.631 1.00 32.34 C ATOM 1593 CE LYS A 101 4.935 -3.517 -6.981 1.00 43.24 C ATOM 1594 NZ LYS A 101 6.339 -3.977 -6.825 1.00 2.34 N ATOM 0 H LYS A 101 0.507 -3.801 -7.512 1.00 40.03 H new ATOM 0 HA LYS A 101 0.499 -1.560 -5.586 1.00 4.43 H new ATOM 0 HB2 LYS A 101 2.573 -2.332 -7.668 1.00 74.40 H new ATOM 0 HB3 LYS A 101 2.777 -1.228 -6.322 1.00 74.40 H new ATOM 0 HG2 LYS A 101 2.295 -3.185 -4.762 1.00 45.12 H new ATOM 0 HG3 LYS A 101 2.342 -4.234 -6.164 1.00 45.12 H new ATOM 0 HD2 LYS A 101 4.615 -2.518 -5.110 1.00 32.34 H new ATOM 0 HD3 LYS A 101 4.495 -4.264 -5.019 1.00 32.34 H new ATOM 0 HE2 LYS A 101 4.389 -4.216 -7.614 1.00 43.24 H new ATOM 0 HE3 LYS A 101 4.920 -2.551 -7.486 1.00 43.24 H new ATOM 0 HZ1 LYS A 101 6.913 -3.615 -7.613 1.00 2.34 H new ATOM 0 HZ2 LYS A 101 6.723 -3.622 -5.926 1.00 2.34 H new ATOM 0 HZ3 LYS A 101 6.366 -5.017 -6.826 1.00 2.34 H new ATOM 1608 N ALA A 102 -0.027 0.305 -7.102 1.00 34.41 N ATOM 1609 CA ALA A 102 -0.630 1.333 -7.951 1.00 72.14 C ATOM 1610 C ALA A 102 0.227 2.597 -8.047 1.00 42.12 C ATOM 1611 O ALA A 102 1.086 2.856 -7.205 1.00 24.52 O ATOM 1612 CB ALA A 102 -2.018 1.685 -7.432 1.00 22.53 C ATOM 0 H ALA A 102 0.122 0.587 -6.133 1.00 34.41 H new ATOM 0 HA ALA A 102 -0.701 0.918 -8.956 1.00 72.14 H new ATOM 0 HB1 ALA A 102 -2.461 2.451 -8.069 1.00 22.53 H new ATOM 0 HB2 ALA A 102 -2.647 0.795 -7.443 1.00 22.53 H new ATOM 0 HB3 ALA A 102 -1.940 2.061 -6.412 1.00 22.53 H new ATOM 1618 N ASP A 103 -0.008 3.362 -9.107 1.00 50.14 N ATOM 1619 CA ASP A 103 0.585 4.690 -9.266 1.00 71.04 C ATOM 1620 C ASP A 103 0.176 5.619 -8.107 1.00 14.40 C ATOM 1621 O ASP A 103 0.974 6.430 -7.632 1.00 71.31 O ATOM 1622 CB ASP A 103 0.131 5.275 -10.607 1.00 43.51 C ATOM 1623 CG ASP A 103 0.603 6.697 -10.834 1.00 31.54 C ATOM 1624 OD1 ASP A 103 1.811 6.958 -10.678 1.00 14.21 O ATOM 1625 OD2 ASP A 103 -0.233 7.551 -11.187 1.00 33.35 O ATOM 0 H ASP A 103 -0.613 3.083 -9.880 1.00 50.14 H new ATOM 0 HA ASP A 103 1.671 4.603 -9.250 1.00 71.04 H new ATOM 0 HB2 ASP A 103 0.502 4.644 -11.415 1.00 43.51 H new ATOM 0 HB3 ASP A 103 -0.958 5.249 -10.656 1.00 43.51 H new ATOM 1630 N ASP A 104 -1.075 5.480 -7.663 1.00 61.43 N ATOM 1631 CA ASP A 104 -1.613 6.274 -6.552 1.00 64.25 C ATOM 1632 C ASP A 104 -2.989 5.740 -6.115 1.00 35.42 C ATOM 1633 O ASP A 104 -3.720 5.137 -6.909 1.00 64.53 O ATOM 1634 CB ASP A 104 -1.712 7.756 -6.958 1.00 51.22 C ATOM 1635 CG ASP A 104 -2.146 8.672 -5.821 1.00 53.32 C ATOM 1636 OD1 ASP A 104 -1.978 8.301 -4.638 1.00 60.21 O ATOM 1637 OD2 ASP A 104 -2.643 9.782 -6.107 1.00 12.40 O ATOM 0 H ASP A 104 -1.742 4.818 -8.060 1.00 61.43 H new ATOM 0 HA ASP A 104 -0.933 6.188 -5.705 1.00 64.25 H new ATOM 0 HB2 ASP A 104 -0.743 8.087 -7.331 1.00 51.22 H new ATOM 0 HB3 ASP A 104 -2.420 7.852 -7.781 1.00 51.22 H new ATOM 1642 N ILE A 105 -3.319 5.962 -4.845 1.00 50.23 N ATOM 1643 CA ILE A 105 -4.597 5.530 -4.264 1.00 50.30 C ATOM 1644 C ILE A 105 -5.512 6.736 -3.989 1.00 24.13 C ATOM 1645 O ILE A 105 -5.165 7.619 -3.200 1.00 21.31 O ATOM 1646 CB ILE A 105 -4.367 4.757 -2.940 1.00 0.31 C ATOM 1647 CG1 ILE A 105 -3.536 3.489 -3.195 1.00 13.25 C ATOM 1648 CG2 ILE A 105 -5.697 4.417 -2.267 1.00 22.32 C ATOM 1649 CD1 ILE A 105 -3.248 2.680 -1.946 1.00 74.34 C ATOM 0 H ILE A 105 -2.710 6.447 -4.185 1.00 50.23 H new ATOM 0 HA ILE A 105 -5.078 4.872 -4.988 1.00 50.30 H new ATOM 0 HB ILE A 105 -3.807 5.400 -2.261 1.00 0.31 H new ATOM 0 HG12 ILE A 105 -4.064 2.858 -3.910 1.00 13.25 H new ATOM 0 HG13 ILE A 105 -2.591 3.773 -3.658 1.00 13.25 H new ATOM 0 HG21 ILE A 105 -5.508 3.875 -1.340 1.00 22.32 H new ATOM 0 HG22 ILE A 105 -6.238 5.337 -2.045 1.00 22.32 H new ATOM 0 HG23 ILE A 105 -6.295 3.796 -2.935 1.00 22.32 H new ATOM 0 HD11 ILE A 105 -2.658 1.802 -2.209 1.00 74.34 H new ATOM 0 HD12 ILE A 105 -2.691 3.292 -1.236 1.00 74.34 H new ATOM 0 HD13 ILE A 105 -4.187 2.363 -1.493 1.00 74.34 H new ATOM 1661 N VAL A 106 -6.679 6.767 -4.634 1.00 12.01 N ATOM 1662 CA VAL A 106 -7.621 7.889 -4.488 1.00 42.13 C ATOM 1663 C VAL A 106 -9.031 7.413 -4.102 1.00 21.32 C ATOM 1664 O VAL A 106 -9.356 6.231 -4.218 1.00 25.21 O ATOM 1665 CB VAL A 106 -7.715 8.725 -5.791 1.00 24.35 C ATOM 1666 CG1 VAL A 106 -6.361 9.339 -6.143 1.00 41.43 C ATOM 1667 CG2 VAL A 106 -8.250 7.877 -6.950 1.00 71.15 C ATOM 0 H VAL A 106 -6.999 6.031 -5.263 1.00 12.01 H new ATOM 0 HA VAL A 106 -7.226 8.511 -3.684 1.00 42.13 H new ATOM 0 HB VAL A 106 -8.419 9.539 -5.618 1.00 24.35 H new ATOM 0 HG11 VAL A 106 -6.453 9.920 -7.060 1.00 41.43 H new ATOM 0 HG12 VAL A 106 -6.035 9.990 -5.332 1.00 41.43 H new ATOM 0 HG13 VAL A 106 -5.628 8.545 -6.288 1.00 41.43 H new ATOM 0 HG21 VAL A 106 -8.306 8.487 -7.852 1.00 71.15 H new ATOM 0 HG22 VAL A 106 -7.581 7.034 -7.123 1.00 71.15 H new ATOM 0 HG23 VAL A 106 -9.244 7.506 -6.701 1.00 71.15 H new ATOM 1677 N LEU A 107 -9.861 8.348 -3.643 1.00 35.25 N ATOM 1678 CA LEU A 107 -11.244 8.040 -3.254 1.00 61.24 C ATOM 1679 C LEU A 107 -12.167 7.867 -4.473 1.00 20.23 C ATOM 1680 O LEU A 107 -12.100 8.627 -5.443 1.00 34.31 O ATOM 1681 CB LEU A 107 -11.798 9.148 -2.346 1.00 24.22 C ATOM 1682 CG LEU A 107 -11.174 9.223 -0.944 1.00 44.41 C ATOM 1683 CD1 LEU A 107 -11.674 10.454 -0.193 1.00 73.01 C ATOM 1684 CD2 LEU A 107 -11.476 7.950 -0.157 1.00 33.12 C ATOM 0 H LEU A 107 -9.603 9.328 -3.530 1.00 35.25 H new ATOM 0 HA LEU A 107 -11.222 7.093 -2.715 1.00 61.24 H new ATOM 0 HB2 LEU A 107 -11.653 10.108 -2.842 1.00 24.22 H new ATOM 0 HB3 LEU A 107 -12.873 9.004 -2.240 1.00 24.22 H new ATOM 0 HG LEU A 107 -10.093 9.311 -1.054 1.00 44.41 H new ATOM 0 HD11 LEU A 107 -11.219 10.486 0.797 1.00 73.01 H new ATOM 0 HD12 LEU A 107 -11.403 11.353 -0.746 1.00 73.01 H new ATOM 0 HD13 LEU A 107 -12.758 10.403 -0.092 1.00 73.01 H new ATOM 0 HD21 LEU A 107 -11.027 8.020 0.834 1.00 33.12 H new ATOM 0 HD22 LEU A 107 -12.555 7.830 -0.059 1.00 33.12 H new ATOM 0 HD23 LEU A 107 -11.062 7.090 -0.683 1.00 33.12 H new ATOM 1696 N THR A 108 -13.026 6.856 -4.412 1.00 51.00 N ATOM 1697 CA THR A 108 -14.047 6.626 -5.441 1.00 31.52 C ATOM 1698 C THR A 108 -15.292 7.486 -5.162 1.00 32.31 C ATOM 1699 O THR A 108 -15.424 8.067 -4.084 1.00 75.01 O ATOM 1700 CB THR A 108 -14.464 5.129 -5.479 1.00 72.11 C ATOM 1701 OG1 THR A 108 -13.304 4.296 -5.383 1.00 54.33 O ATOM 1702 CG2 THR A 108 -15.214 4.781 -6.763 1.00 11.31 C ATOM 0 H THR A 108 -13.039 6.173 -3.654 1.00 51.00 H new ATOM 0 HA THR A 108 -13.618 6.904 -6.404 1.00 31.52 H new ATOM 0 HB THR A 108 -15.128 4.956 -4.632 1.00 72.11 H new ATOM 0 HG1 THR A 108 -13.575 3.354 -5.406 1.00 54.33 H new ATOM 0 HG21 THR A 108 -15.488 3.726 -6.750 1.00 11.31 H new ATOM 0 HG22 THR A 108 -16.116 5.389 -6.834 1.00 11.31 H new ATOM 0 HG23 THR A 108 -14.574 4.979 -7.623 1.00 11.31 H new