USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 480 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.27 K(o=-0.27,f=-1.2) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -0.0111 X(o=-0.011,f=-0.015) USER MOD Single : A 43 CYS SG : rot 180:sc= -0.707 USER MOD Single : A 47 LYS NZ :NH3+ -173:sc= -0.112 (180deg=-0.191) USER MOD Single : A 49 ASN : amide:sc= -2.28 K(o=-2.3,f=-5!) USER MOD Single : A 51 ASN : amide:sc= -0.591 K(o=-0.59,f=-0.0049) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.0424 USER MOD Single : A 60 THR OG1 : rot -42:sc= -0.428 USER MOD Single : A 63 GLN : amide:sc= -6.19! C(o=-6.2!,f=-5.5!) USER MOD Single : A 69 SER OG : rot 180:sc= 0 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 GLN : amide:sc= -0.439 K(o=-0.44,f=-3.4!) USER MOD Single : A 74 SER OG : rot 180:sc= -0.0411 USER MOD ----------------------------------------------------------------- ATOM 218 N TYR A 17 1.257 -7.737 3.443 1.00 0.00 N ATOM 219 CA TYR A 17 1.048 -6.440 2.809 1.00 0.00 C ATOM 220 C TYR A 17 -0.256 -6.426 2.019 1.00 0.00 C ATOM 221 O TYR A 17 -0.491 -7.283 1.169 1.00 0.00 O ATOM 222 CB TYR A 17 2.222 -6.106 1.886 1.00 0.00 C ATOM 223 CG TYR A 17 3.560 -6.095 2.589 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.286 -7.267 2.759 1.00 0.00 C ATOM 225 CD2 TYR A 17 4.099 -4.912 3.080 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.510 -7.261 3.402 1.00 0.00 C ATOM 227 CE2 TYR A 17 5.323 -4.897 3.722 1.00 0.00 C ATOM 228 CZ TYR A 17 6.024 -6.074 3.881 1.00 0.00 C ATOM 229 OH TYR A 17 7.243 -6.065 4.519 1.00 0.00 O ATOM 0 HA TYR A 17 0.985 -5.685 3.593 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.253 -6.833 1.074 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.051 -5.129 1.433 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.888 -8.198 2.383 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.552 -3.989 2.958 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.061 -8.181 3.529 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.728 -3.969 4.097 1.00 0.00 H new ATOM 0 HH TYR A 17 7.462 -5.150 4.794 1.00 0.00 H new ATOM 239 N GLY A 18 -1.103 -5.440 2.305 1.00 0.00 N ATOM 240 CA GLY A 18 -2.373 -5.330 1.612 1.00 0.00 C ATOM 241 C GLY A 18 -2.205 -5.028 0.136 1.00 0.00 C ATOM 242 O GLY A 18 -1.110 -5.160 -0.410 1.00 0.00 O ATOM 0 H GLY A 18 -0.932 -4.717 3.004 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.928 -6.261 1.728 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.969 -4.543 2.075 1.00 0.00 H new ATOM 246 N GLU A 19 -3.293 -4.622 -0.512 1.00 0.00 N ATOM 247 CA GLU A 19 -3.260 -4.304 -1.934 1.00 0.00 C ATOM 248 C GLU A 19 -4.221 -3.163 -2.259 1.00 0.00 C ATOM 249 O GLU A 19 -5.384 -3.185 -1.856 1.00 0.00 O ATOM 250 CB GLU A 19 -3.616 -5.538 -2.764 1.00 0.00 C ATOM 251 CG GLU A 19 -3.499 -5.318 -4.263 1.00 0.00 C ATOM 252 CD GLU A 19 -3.590 -6.610 -5.051 1.00 0.00 C ATOM 253 OE1 GLU A 19 -3.065 -7.636 -4.572 1.00 0.00 O ATOM 254 OE2 GLU A 19 -4.187 -6.595 -6.148 1.00 0.00 O ATOM 0 H GLU A 19 -4.207 -4.506 -0.075 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.248 -3.986 -2.186 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.963 -6.361 -2.474 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.636 -5.842 -2.528 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.288 -4.641 -4.590 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.549 -4.829 -4.482 1.00 0.00 H new ATOM 261 N ALA A 20 -3.726 -2.169 -2.988 1.00 0.00 N ATOM 262 CA ALA A 20 -4.540 -1.022 -3.367 1.00 0.00 C ATOM 263 C ALA A 20 -4.407 -0.722 -4.858 1.00 0.00 C ATOM 264 O ALA A 20 -3.344 -0.915 -5.447 1.00 0.00 O ATOM 265 CB ALA A 20 -4.150 0.198 -2.546 1.00 0.00 C ATOM 0 H ALA A 20 -2.765 -2.135 -3.328 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.583 -1.266 -3.163 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.767 1.047 -2.840 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.303 -0.012 -1.487 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.100 0.434 -2.721 1.00 0.00 H new ATOM 271 N VAL A 21 -5.493 -0.252 -5.461 1.00 0.00 N ATOM 272 CA VAL A 21 -5.498 0.074 -6.883 1.00 0.00 C ATOM 273 C VAL A 21 -5.824 1.545 -7.108 1.00 0.00 C ATOM 274 O VAL A 21 -6.886 2.024 -6.711 1.00 0.00 O ATOM 275 CB VAL A 21 -6.514 -0.790 -7.653 1.00 0.00 C ATOM 276 CG1 VAL A 21 -6.598 -0.347 -9.106 1.00 0.00 C ATOM 277 CG2 VAL A 21 -6.141 -2.263 -7.558 1.00 0.00 C ATOM 0 H VAL A 21 -6.382 -0.088 -4.988 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.496 -0.134 -7.259 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.496 -0.657 -7.199 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -7.321 -0.969 -9.635 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.914 0.695 -9.151 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.619 -0.450 -9.575 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.870 -2.859 -8.108 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.150 -2.416 -7.986 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.136 -2.570 -6.512 1.00 0.00 H new ATOM 287 N ALA A 22 -4.903 2.259 -7.748 1.00 0.00 N ATOM 288 CA ALA A 22 -5.094 3.676 -8.029 1.00 0.00 C ATOM 289 C ALA A 22 -6.256 3.893 -8.992 1.00 0.00 C ATOM 290 O ALA A 22 -6.211 3.458 -10.142 1.00 0.00 O ATOM 291 CB ALA A 22 -3.816 4.278 -8.596 1.00 0.00 C ATOM 0 H ALA A 22 -4.017 1.879 -8.081 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.335 4.178 -7.092 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.973 5.337 -8.801 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.008 4.164 -7.873 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.551 3.764 -9.520 1.00 0.00 H new ATOM 297 N GLN A 23 -7.296 4.568 -8.514 1.00 0.00 N ATOM 298 CA GLN A 23 -8.472 4.841 -9.333 1.00 0.00 C ATOM 299 C GLN A 23 -8.343 6.189 -10.037 1.00 0.00 C ATOM 300 O GLN A 23 -8.641 6.309 -11.226 1.00 0.00 O ATOM 301 CB GLN A 23 -9.735 4.821 -8.471 1.00 0.00 C ATOM 302 CG GLN A 23 -10.079 3.444 -7.928 1.00 0.00 C ATOM 303 CD GLN A 23 -10.515 2.480 -9.014 1.00 0.00 C ATOM 304 OE1 GLN A 23 -10.916 2.893 -10.103 1.00 0.00 O ATOM 305 NE2 GLN A 23 -10.440 1.187 -8.722 1.00 0.00 N ATOM 0 H GLN A 23 -7.349 4.936 -7.564 1.00 0.00 H new ATOM 0 HA GLN A 23 -8.546 4.061 -10.091 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.606 5.510 -7.636 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.574 5.189 -9.062 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -9.211 3.034 -7.411 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -10.875 3.537 -7.189 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -10.102 0.890 -7.807 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.721 0.491 -9.413 1.00 0.00 H new ATOM 314 N TYR A 24 -7.898 7.197 -9.297 1.00 0.00 N ATOM 315 CA TYR A 24 -7.733 8.536 -9.850 1.00 0.00 C ATOM 316 C TYR A 24 -6.281 8.994 -9.745 1.00 0.00 C ATOM 317 O TYR A 24 -5.627 8.794 -8.719 1.00 0.00 O ATOM 318 CB TYR A 24 -8.646 9.526 -9.126 1.00 0.00 C ATOM 319 CG TYR A 24 -10.075 9.050 -8.997 1.00 0.00 C ATOM 320 CD1 TYR A 24 -10.442 8.151 -8.003 1.00 0.00 C ATOM 321 CD2 TYR A 24 -11.058 9.500 -9.869 1.00 0.00 C ATOM 322 CE1 TYR A 24 -11.747 7.713 -7.883 1.00 0.00 C ATOM 323 CE2 TYR A 24 -12.366 9.067 -9.756 1.00 0.00 C ATOM 324 CZ TYR A 24 -12.704 8.174 -8.761 1.00 0.00 C ATOM 325 OH TYR A 24 -14.005 7.741 -8.644 1.00 0.00 O ATOM 0 H TYR A 24 -7.645 7.113 -8.312 1.00 0.00 H new ATOM 0 HA TYR A 24 -8.009 8.503 -10.904 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.244 9.717 -8.131 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.635 10.475 -9.661 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.695 7.789 -7.313 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.796 10.200 -10.649 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.016 7.013 -7.105 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -13.118 9.426 -10.443 1.00 0.00 H new ATOM 0 HH TYR A 24 -14.553 8.162 -9.339 1.00 0.00 H new ATOM 335 N THR A 25 -5.782 9.610 -10.812 1.00 0.00 N ATOM 336 CA THR A 25 -4.409 10.097 -10.841 1.00 0.00 C ATOM 337 C THR A 25 -4.223 11.277 -9.894 1.00 0.00 C ATOM 338 O THR A 25 -4.942 12.272 -9.979 1.00 0.00 O ATOM 339 CB THR A 25 -3.994 10.523 -12.262 1.00 0.00 C ATOM 340 OG1 THR A 25 -4.260 9.463 -13.188 1.00 0.00 O ATOM 341 CG2 THR A 25 -2.517 10.885 -12.308 1.00 0.00 C ATOM 0 H THR A 25 -6.309 9.783 -11.668 1.00 0.00 H new ATOM 0 HA THR A 25 -3.775 9.272 -10.517 1.00 0.00 H new ATOM 0 HB THR A 25 -4.576 11.402 -12.539 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.995 9.742 -14.089 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.247 11.183 -13.321 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.323 11.711 -11.623 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.921 10.021 -12.012 1.00 0.00 H new ATOM 349 N PHE A 26 -3.254 11.160 -8.993 1.00 0.00 N ATOM 350 CA PHE A 26 -2.974 12.218 -8.030 1.00 0.00 C ATOM 351 C PHE A 26 -1.732 13.007 -8.434 1.00 0.00 C ATOM 352 O PHE A 26 -1.012 12.624 -9.356 1.00 0.00 O ATOM 353 CB PHE A 26 -2.784 11.627 -6.631 1.00 0.00 C ATOM 354 CG PHE A 26 -2.646 12.665 -5.555 1.00 0.00 C ATOM 355 CD1 PHE A 26 -3.753 13.373 -5.112 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.412 12.933 -4.985 1.00 0.00 C ATOM 357 CE1 PHE A 26 -3.628 14.330 -4.122 1.00 0.00 C ATOM 358 CE2 PHE A 26 -1.282 13.888 -3.994 1.00 0.00 C ATOM 359 CZ PHE A 26 -2.392 14.586 -3.562 1.00 0.00 C ATOM 0 H PHE A 26 -2.649 10.343 -8.910 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.826 12.897 -8.017 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -3.633 10.985 -6.398 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.896 10.994 -6.630 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.723 13.175 -5.545 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.541 12.389 -5.319 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.497 14.877 -3.787 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.314 14.088 -3.559 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.294 15.332 -2.787 1.00 0.00 H new ATOM 369 N LYS A 27 -1.487 14.111 -7.736 1.00 0.00 N ATOM 370 CA LYS A 27 -0.332 14.955 -8.020 1.00 0.00 C ATOM 371 C LYS A 27 0.248 15.533 -6.733 1.00 0.00 C ATOM 372 O LYS A 27 -0.462 16.159 -5.947 1.00 0.00 O ATOM 373 CB LYS A 27 -0.725 16.089 -8.969 1.00 0.00 C ATOM 374 CG LYS A 27 0.445 16.963 -9.390 1.00 0.00 C ATOM 375 CD LYS A 27 0.054 17.920 -10.504 1.00 0.00 C ATOM 376 CE LYS A 27 1.276 18.433 -11.251 1.00 0.00 C ATOM 377 NZ LYS A 27 0.973 19.669 -12.025 1.00 0.00 N ATOM 0 H LYS A 27 -2.073 14.442 -6.970 1.00 0.00 H new ATOM 0 HA LYS A 27 0.430 14.338 -8.497 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.188 15.663 -9.859 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.478 16.712 -8.485 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.804 17.530 -8.531 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.270 16.333 -9.723 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.615 17.415 -11.201 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.498 18.762 -10.085 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.077 18.636 -10.541 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.639 17.660 -11.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.830 19.988 -12.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.226 19.469 -12.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.651 20.415 -11.376 1.00 0.00 H new ATOM 391 N GLY A 28 1.544 15.321 -6.526 1.00 0.00 N ATOM 392 CA GLY A 28 2.198 15.827 -5.334 1.00 0.00 C ATOM 393 C GLY A 28 3.670 16.109 -5.555 1.00 0.00 C ATOM 394 O GLY A 28 4.281 15.568 -6.478 1.00 0.00 O ATOM 0 H GLY A 28 2.153 14.807 -7.163 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.701 16.742 -5.011 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.087 15.102 -4.527 1.00 0.00 H new ATOM 398 N ASP A 29 4.242 16.959 -4.710 1.00 0.00 N ATOM 399 CA ASP A 29 5.654 17.312 -4.818 1.00 0.00 C ATOM 400 C ASP A 29 6.412 16.915 -3.555 1.00 0.00 C ATOM 401 O ASP A 29 7.565 16.489 -3.619 1.00 0.00 O ATOM 402 CB ASP A 29 5.808 18.813 -5.069 1.00 0.00 C ATOM 403 CG ASP A 29 4.742 19.356 -6.000 1.00 0.00 C ATOM 404 OD1 ASP A 29 4.565 18.785 -7.096 1.00 0.00 O ATOM 405 OD2 ASP A 29 4.085 20.354 -5.634 1.00 0.00 O ATOM 0 H ASP A 29 3.750 17.417 -3.942 1.00 0.00 H new ATOM 0 HA ASP A 29 6.077 16.765 -5.661 1.00 0.00 H new ATOM 0 HB2 ASP A 29 5.761 19.344 -4.118 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.792 19.008 -5.495 1.00 0.00 H new ATOM 410 N LEU A 30 5.757 17.059 -2.408 1.00 0.00 N ATOM 411 CA LEU A 30 6.369 16.716 -1.129 1.00 0.00 C ATOM 412 C LEU A 30 6.431 15.204 -0.943 1.00 0.00 C ATOM 413 O LEU A 30 5.808 14.451 -1.691 1.00 0.00 O ATOM 414 CB LEU A 30 5.585 17.351 0.020 1.00 0.00 C ATOM 415 CG LEU A 30 5.635 18.877 0.104 1.00 0.00 C ATOM 416 CD1 LEU A 30 4.784 19.500 -0.991 1.00 0.00 C ATOM 417 CD2 LEU A 30 5.174 19.351 1.475 1.00 0.00 C ATOM 0 H LEU A 30 4.802 17.411 -2.338 1.00 0.00 H new ATOM 0 HA LEU A 30 7.387 17.106 -1.125 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.542 17.046 -0.066 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.960 16.943 0.959 1.00 0.00 H new ATOM 0 HG LEU A 30 6.667 19.196 -0.041 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.832 20.586 -0.915 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.159 19.187 -1.966 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.750 19.174 -0.878 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.216 20.439 1.517 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.150 19.021 1.649 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.825 18.933 2.242 1.00 0.00 H new ATOM 429 N GLU A 31 7.184 14.766 0.061 1.00 0.00 N ATOM 430 CA GLU A 31 7.326 13.343 0.345 1.00 0.00 C ATOM 431 C GLU A 31 5.973 12.716 0.672 1.00 0.00 C ATOM 432 O GLU A 31 5.482 11.856 -0.059 1.00 0.00 O ATOM 433 CB GLU A 31 8.295 13.127 1.510 1.00 0.00 C ATOM 434 CG GLU A 31 8.744 11.683 1.667 1.00 0.00 C ATOM 435 CD GLU A 31 10.006 11.552 2.498 1.00 0.00 C ATOM 436 OE1 GLU A 31 9.889 11.411 3.734 1.00 0.00 O ATOM 437 OE2 GLU A 31 11.108 11.592 1.914 1.00 0.00 O ATOM 0 H GLU A 31 7.705 15.376 0.691 1.00 0.00 H new ATOM 0 HA GLU A 31 7.726 12.859 -0.546 1.00 0.00 H new ATOM 0 HB2 GLU A 31 9.172 13.758 1.364 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.818 13.453 2.434 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.945 11.107 2.133 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.916 11.251 0.681 1.00 0.00 H new ATOM 444 N VAL A 32 5.377 13.154 1.777 1.00 0.00 N ATOM 445 CA VAL A 32 4.081 12.638 2.202 1.00 0.00 C ATOM 446 C VAL A 32 3.116 12.539 1.025 1.00 0.00 C ATOM 447 O VAL A 32 2.405 11.546 0.877 1.00 0.00 O ATOM 448 CB VAL A 32 3.453 13.526 3.293 1.00 0.00 C ATOM 449 CG1 VAL A 32 4.318 13.526 4.544 1.00 0.00 C ATOM 450 CG2 VAL A 32 3.250 14.941 2.774 1.00 0.00 C ATOM 0 H VAL A 32 5.771 13.865 2.394 1.00 0.00 H new ATOM 0 HA VAL A 32 4.255 11.643 2.610 1.00 0.00 H new ATOM 0 HB VAL A 32 2.478 13.116 3.556 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.859 14.158 5.304 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.408 12.508 4.924 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.308 13.911 4.302 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.806 15.555 3.557 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.212 15.363 2.483 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.587 14.920 1.909 1.00 0.00 H new ATOM 460 N GLU A 33 3.099 13.573 0.192 1.00 0.00 N ATOM 461 CA GLU A 33 2.222 13.603 -0.972 1.00 0.00 C ATOM 462 C GLU A 33 2.764 12.709 -2.084 1.00 0.00 C ATOM 463 O GLU A 33 3.548 13.151 -2.925 1.00 0.00 O ATOM 464 CB GLU A 33 2.065 15.035 -1.485 1.00 0.00 C ATOM 465 CG GLU A 33 1.515 15.997 -0.445 1.00 0.00 C ATOM 466 CD GLU A 33 1.050 17.307 -1.051 1.00 0.00 C ATOM 467 OE1 GLU A 33 0.231 17.269 -1.991 1.00 0.00 O ATOM 468 OE2 GLU A 33 1.508 18.371 -0.582 1.00 0.00 O ATOM 0 H GLU A 33 3.683 14.402 0.301 1.00 0.00 H new ATOM 0 HA GLU A 33 1.246 13.226 -0.668 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.034 15.398 -1.827 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.403 15.031 -2.351 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.681 15.526 0.076 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.284 16.199 0.301 1.00 0.00 H new ATOM 475 N LEU A 34 2.339 11.450 -2.083 1.00 0.00 N ATOM 476 CA LEU A 34 2.781 10.493 -3.091 1.00 0.00 C ATOM 477 C LEU A 34 1.737 10.341 -4.193 1.00 0.00 C ATOM 478 O LEU A 34 0.574 10.038 -3.922 1.00 0.00 O ATOM 479 CB LEU A 34 3.059 9.134 -2.445 1.00 0.00 C ATOM 480 CG LEU A 34 3.296 7.969 -3.407 1.00 0.00 C ATOM 481 CD1 LEU A 34 4.698 8.037 -3.992 1.00 0.00 C ATOM 482 CD2 LEU A 34 3.074 6.640 -2.700 1.00 0.00 C ATOM 0 H LEU A 34 1.689 11.069 -1.396 1.00 0.00 H new ATOM 0 HA LEU A 34 3.701 10.872 -3.537 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.934 9.232 -1.802 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.217 8.881 -1.801 1.00 0.00 H new ATOM 0 HG LEU A 34 2.580 8.046 -4.225 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.849 7.200 -4.674 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.821 8.974 -4.535 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.431 7.985 -3.187 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.247 5.822 -3.400 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.766 6.553 -1.862 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.050 6.591 -2.331 1.00 0.00 H new ATOM 494 N SER A 35 2.161 10.550 -5.435 1.00 0.00 N ATOM 495 CA SER A 35 1.261 10.438 -6.578 1.00 0.00 C ATOM 496 C SER A 35 1.386 9.068 -7.234 1.00 0.00 C ATOM 497 O SER A 35 2.317 8.314 -6.952 1.00 0.00 O ATOM 498 CB SER A 35 1.564 11.536 -7.600 1.00 0.00 C ATOM 499 OG SER A 35 2.604 11.141 -8.478 1.00 0.00 O ATOM 0 H SER A 35 3.121 10.798 -5.676 1.00 0.00 H new ATOM 0 HA SER A 35 0.239 10.557 -6.219 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.665 11.761 -8.174 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.849 12.451 -7.082 1.00 0.00 H new ATOM 0 HG SER A 35 2.778 11.858 -9.123 1.00 0.00 H new ATOM 505 N PHE A 36 0.440 8.751 -8.113 1.00 0.00 N ATOM 506 CA PHE A 36 0.442 7.470 -8.810 1.00 0.00 C ATOM 507 C PHE A 36 -0.396 7.542 -10.083 1.00 0.00 C ATOM 508 O PHE A 36 -1.191 8.466 -10.264 1.00 0.00 O ATOM 509 CB PHE A 36 -0.095 6.367 -7.895 1.00 0.00 C ATOM 510 CG PHE A 36 -1.182 6.832 -6.969 1.00 0.00 C ATOM 511 CD1 PHE A 36 -2.457 7.086 -7.448 1.00 0.00 C ATOM 512 CD2 PHE A 36 -0.928 7.016 -5.620 1.00 0.00 C ATOM 513 CE1 PHE A 36 -3.460 7.513 -6.598 1.00 0.00 C ATOM 514 CE2 PHE A 36 -1.927 7.443 -4.765 1.00 0.00 C ATOM 515 CZ PHE A 36 -3.194 7.693 -5.256 1.00 0.00 C ATOM 0 H PHE A 36 -0.337 9.364 -8.359 1.00 0.00 H new ATOM 0 HA PHE A 36 1.470 7.236 -9.085 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.476 5.551 -8.509 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.727 5.964 -7.304 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.670 6.949 -8.498 1.00 0.00 H new ATOM 0 HD2 PHE A 36 0.061 6.824 -5.232 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.450 7.705 -6.984 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.717 7.581 -3.715 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.975 8.029 -4.590 1.00 0.00 H new ATOM 525 N ARG A 37 -0.211 6.564 -10.962 1.00 0.00 N ATOM 526 CA ARG A 37 -0.948 6.517 -12.220 1.00 0.00 C ATOM 527 C ARG A 37 -2.073 5.487 -12.153 1.00 0.00 C ATOM 528 O ARG A 37 -1.835 4.309 -11.889 1.00 0.00 O ATOM 529 CB ARG A 37 -0.004 6.183 -13.376 1.00 0.00 C ATOM 530 CG ARG A 37 0.868 7.351 -13.808 1.00 0.00 C ATOM 531 CD ARG A 37 2.114 7.465 -12.943 1.00 0.00 C ATOM 532 NE ARG A 37 2.695 8.804 -12.996 1.00 0.00 N ATOM 533 CZ ARG A 37 3.753 9.174 -12.281 1.00 0.00 C ATOM 534 NH1 ARG A 37 4.341 8.311 -11.465 1.00 0.00 N ATOM 535 NH2 ARG A 37 4.224 10.411 -12.384 1.00 0.00 N ATOM 0 H ARG A 37 0.443 5.793 -10.827 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.388 7.499 -12.392 1.00 0.00 H new ATOM 0 HB2 ARG A 37 0.637 5.352 -13.082 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -0.593 5.845 -14.229 1.00 0.00 H new ATOM 0 HG2 ARG A 37 1.158 7.224 -14.851 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.295 8.276 -13.747 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.863 7.219 -11.911 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.853 6.735 -13.274 1.00 0.00 H new ATOM 0 HE ARG A 37 2.266 9.492 -13.615 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.982 7.360 -11.384 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.153 8.598 -10.918 1.00 0.00 H new ATOM 0 HH21 ARG A 37 3.774 11.077 -13.012 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.036 10.695 -11.835 1.00 0.00 H new ATOM 549 N LYS A 38 -3.297 5.941 -12.394 1.00 0.00 N ATOM 550 CA LYS A 38 -4.460 5.060 -12.363 1.00 0.00 C ATOM 551 C LYS A 38 -4.109 3.678 -12.901 1.00 0.00 C ATOM 552 O LYS A 38 -3.684 3.536 -14.047 1.00 0.00 O ATOM 553 CB LYS A 38 -5.604 5.663 -13.181 1.00 0.00 C ATOM 554 CG LYS A 38 -6.803 4.742 -13.320 1.00 0.00 C ATOM 555 CD LYS A 38 -7.679 5.139 -14.496 1.00 0.00 C ATOM 556 CE LYS A 38 -8.985 4.359 -14.508 1.00 0.00 C ATOM 557 NZ LYS A 38 -9.956 4.919 -15.487 1.00 0.00 N ATOM 0 H LYS A 38 -3.511 6.914 -12.613 1.00 0.00 H new ATOM 0 HA LYS A 38 -4.779 4.956 -11.326 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.924 6.594 -12.712 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -5.235 5.917 -14.174 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.461 3.715 -13.451 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.391 4.768 -12.402 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.892 6.207 -14.448 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.141 4.963 -15.427 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -8.783 3.316 -14.753 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.425 4.373 -13.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.833 4.360 -15.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -10.169 5.906 -15.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -9.546 4.882 -16.442 1.00 0.00 H new ATOM 571 N GLY A 39 -4.291 2.658 -12.067 1.00 0.00 N ATOM 572 CA GLY A 39 -3.990 1.300 -12.479 1.00 0.00 C ATOM 573 C GLY A 39 -2.805 0.717 -11.734 1.00 0.00 C ATOM 574 O GLY A 39 -2.739 -0.491 -11.510 1.00 0.00 O ATOM 0 H GLY A 39 -4.642 2.749 -11.113 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.865 0.671 -12.313 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.785 1.285 -13.549 1.00 0.00 H new ATOM 578 N GLU A 40 -1.868 1.578 -11.350 1.00 0.00 N ATOM 579 CA GLU A 40 -0.678 1.140 -10.629 1.00 0.00 C ATOM 580 C GLU A 40 -1.059 0.340 -9.388 1.00 0.00 C ATOM 581 O GLU A 40 -2.098 0.584 -8.773 1.00 0.00 O ATOM 582 CB GLU A 40 0.176 2.346 -10.231 1.00 0.00 C ATOM 583 CG GLU A 40 1.066 2.858 -11.351 1.00 0.00 C ATOM 584 CD GLU A 40 2.273 1.972 -11.589 1.00 0.00 C ATOM 585 OE1 GLU A 40 3.159 1.928 -10.711 1.00 0.00 O ATOM 586 OE2 GLU A 40 2.329 1.321 -12.654 1.00 0.00 O ATOM 0 H GLU A 40 -1.910 2.582 -11.526 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.098 0.496 -11.291 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.480 3.152 -9.902 1.00 0.00 H new ATOM 0 HB3 GLU A 40 0.799 2.074 -9.379 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.484 2.927 -12.270 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.402 3.867 -11.110 1.00 0.00 H new ATOM 593 N HIS A 41 -0.211 -0.617 -9.024 1.00 0.00 N ATOM 594 CA HIS A 41 -0.458 -1.454 -7.855 1.00 0.00 C ATOM 595 C HIS A 41 0.431 -1.034 -6.689 1.00 0.00 C ATOM 596 O HIS A 41 1.579 -1.468 -6.585 1.00 0.00 O ATOM 597 CB HIS A 41 -0.215 -2.924 -8.194 1.00 0.00 C ATOM 598 CG HIS A 41 -1.434 -3.633 -8.699 1.00 0.00 C ATOM 599 ND1 HIS A 41 -1.925 -4.786 -8.126 1.00 0.00 N ATOM 600 CD2 HIS A 41 -2.263 -3.343 -9.730 1.00 0.00 C ATOM 601 CE1 HIS A 41 -3.003 -5.177 -8.783 1.00 0.00 C ATOM 602 NE2 HIS A 41 -3.230 -4.318 -9.760 1.00 0.00 N ATOM 0 H HIS A 41 0.653 -0.832 -9.522 1.00 0.00 H new ATOM 0 HA HIS A 41 -1.499 -1.325 -7.559 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.571 -2.989 -8.946 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.151 -3.437 -7.305 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -2.179 -2.502 -10.403 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -3.597 -6.051 -8.559 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -3.999 -4.370 -10.428 1.00 0.00 H new ATOM 611 N ILE A 42 -0.105 -0.189 -5.816 1.00 0.00 N ATOM 612 CA ILE A 42 0.639 0.288 -4.658 1.00 0.00 C ATOM 613 C ILE A 42 0.545 -0.698 -3.498 1.00 0.00 C ATOM 614 O ILE A 42 -0.548 -1.121 -3.117 1.00 0.00 O ATOM 615 CB ILE A 42 0.132 1.664 -4.189 1.00 0.00 C ATOM 616 CG1 ILE A 42 0.009 2.619 -5.379 1.00 0.00 C ATOM 617 CG2 ILE A 42 1.064 2.242 -3.134 1.00 0.00 C ATOM 618 CD1 ILE A 42 -0.859 3.826 -5.098 1.00 0.00 C ATOM 0 H ILE A 42 -1.053 0.180 -5.889 1.00 0.00 H new ATOM 0 HA ILE A 42 1.679 0.380 -4.970 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.855 1.538 -3.744 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.004 2.957 -5.668 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.403 2.076 -6.230 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.691 3.215 -2.813 1.00 0.00 H new ATOM 0 HG22 ILE A 42 1.106 1.569 -2.278 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.063 2.357 -3.555 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.901 4.458 -5.985 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.865 3.498 -4.838 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -0.437 4.393 -4.268 1.00 0.00 H new ATOM 630 N CYS A 43 1.695 -1.059 -2.940 1.00 0.00 N ATOM 631 CA CYS A 43 1.742 -1.994 -1.822 1.00 0.00 C ATOM 632 C CYS A 43 1.484 -1.277 -0.501 1.00 0.00 C ATOM 633 O CYS A 43 2.105 -0.255 -0.205 1.00 0.00 O ATOM 634 CB CYS A 43 3.098 -2.700 -1.777 1.00 0.00 C ATOM 635 SG CYS A 43 3.072 -4.295 -0.927 1.00 0.00 S ATOM 0 H CYS A 43 2.607 -0.718 -3.244 1.00 0.00 H new ATOM 0 HA CYS A 43 0.958 -2.737 -1.969 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.452 -2.850 -2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.818 -2.049 -1.282 1.00 0.00 H new ATOM 0 HG CYS A 43 4.263 -4.815 -0.943 1.00 0.00 H new ATOM 641 N LEU A 44 0.565 -1.817 0.290 1.00 0.00 N ATOM 642 CA LEU A 44 0.223 -1.229 1.580 1.00 0.00 C ATOM 643 C LEU A 44 1.180 -1.705 2.667 1.00 0.00 C ATOM 644 O LEU A 44 1.136 -2.863 3.083 1.00 0.00 O ATOM 645 CB LEU A 44 -1.216 -1.583 1.961 1.00 0.00 C ATOM 646 CG LEU A 44 -2.311 -0.970 1.088 1.00 0.00 C ATOM 647 CD1 LEU A 44 -3.646 -1.648 1.353 1.00 0.00 C ATOM 648 CD2 LEU A 44 -2.414 0.528 1.334 1.00 0.00 C ATOM 0 H LEU A 44 0.042 -2.662 0.061 1.00 0.00 H new ATOM 0 HA LEU A 44 0.312 -0.146 1.491 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.322 -2.668 1.933 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.385 -1.272 2.992 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.047 -1.129 0.043 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.414 -1.199 0.723 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.566 -2.711 1.125 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.917 -1.521 2.401 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.199 0.947 0.704 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.655 0.709 2.382 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.463 1.003 1.093 1.00 0.00 H new ATOM 660 N ILE A 45 2.044 -0.804 3.124 1.00 0.00 N ATOM 661 CA ILE A 45 3.011 -1.132 4.165 1.00 0.00 C ATOM 662 C ILE A 45 2.394 -0.988 5.552 1.00 0.00 C ATOM 663 O ILE A 45 2.086 -1.980 6.212 1.00 0.00 O ATOM 664 CB ILE A 45 4.260 -0.238 4.075 1.00 0.00 C ATOM 665 CG1 ILE A 45 4.919 -0.380 2.702 1.00 0.00 C ATOM 666 CG2 ILE A 45 5.245 -0.589 5.181 1.00 0.00 C ATOM 667 CD1 ILE A 45 5.797 0.794 2.327 1.00 0.00 C ATOM 0 H ILE A 45 2.094 0.158 2.790 1.00 0.00 H new ATOM 0 HA ILE A 45 3.306 -2.169 4.007 1.00 0.00 H new ATOM 0 HB ILE A 45 3.954 0.800 4.204 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.519 -1.290 2.688 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.143 -0.498 1.946 1.00 0.00 H new ATOM 0 HG21 ILE A 45 6.123 0.052 5.103 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.771 -0.440 6.151 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.547 -1.632 5.082 1.00 0.00 H new ATOM 0 HD11 ILE A 45 6.231 0.624 1.342 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.198 1.705 2.308 1.00 0.00 H new ATOM 0 HD13 ILE A 45 6.595 0.900 3.061 1.00 0.00 H new ATOM 679 N ARG A 46 2.216 0.255 5.987 1.00 0.00 N ATOM 680 CA ARG A 46 1.635 0.530 7.297 1.00 0.00 C ATOM 681 C ARG A 46 0.537 1.584 7.194 1.00 0.00 C ATOM 682 O ARG A 46 0.697 2.599 6.516 1.00 0.00 O ATOM 683 CB ARG A 46 2.718 0.999 8.270 1.00 0.00 C ATOM 684 CG ARG A 46 3.373 2.310 7.867 1.00 0.00 C ATOM 685 CD ARG A 46 4.314 2.818 8.948 1.00 0.00 C ATOM 686 NE ARG A 46 3.649 2.936 10.242 1.00 0.00 N ATOM 687 CZ ARG A 46 4.286 3.213 11.374 1.00 0.00 C ATOM 688 NH1 ARG A 46 5.599 3.401 11.371 1.00 0.00 N ATOM 689 NH2 ARG A 46 3.611 3.304 12.512 1.00 0.00 N ATOM 0 H ARG A 46 2.465 1.087 5.453 1.00 0.00 H new ATOM 0 HA ARG A 46 1.194 -0.393 7.673 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.280 1.112 9.262 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.485 0.228 8.346 1.00 0.00 H new ATOM 0 HG2 ARG A 46 3.926 2.171 6.938 1.00 0.00 H new ATOM 0 HG3 ARG A 46 2.604 3.057 7.672 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.163 2.140 9.037 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.712 3.790 8.655 1.00 0.00 H new ATOM 0 HE ARG A 46 2.639 2.798 10.279 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.122 3.333 10.498 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.086 3.614 12.242 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.601 3.161 12.519 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.102 3.517 13.380 1.00 0.00 H new ATOM 703 N LYS A 47 -0.579 1.336 7.871 1.00 0.00 N ATOM 704 CA LYS A 47 -1.705 2.263 7.857 1.00 0.00 C ATOM 705 C LYS A 47 -1.352 3.557 8.583 1.00 0.00 C ATOM 706 O LYS A 47 -1.301 3.598 9.813 1.00 0.00 O ATOM 707 CB LYS A 47 -2.931 1.619 8.509 1.00 0.00 C ATOM 708 CG LYS A 47 -4.251 2.173 8.002 1.00 0.00 C ATOM 709 CD LYS A 47 -5.395 1.204 8.250 1.00 0.00 C ATOM 710 CE LYS A 47 -6.734 1.924 8.304 1.00 0.00 C ATOM 711 NZ LYS A 47 -7.071 2.366 9.685 1.00 0.00 N ATOM 0 H LYS A 47 -0.728 0.500 8.437 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.936 2.500 6.818 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.905 0.544 8.330 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.876 1.764 9.588 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.463 3.121 8.496 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.174 2.380 6.935 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.416 0.454 7.459 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.228 0.674 9.188 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.708 2.790 7.642 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.517 1.263 7.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.039 2.745 9.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.005 1.556 10.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.404 3.106 9.985 1.00 0.00 H new ATOM 725 N VAL A 48 -1.111 4.615 7.814 1.00 0.00 N ATOM 726 CA VAL A 48 -0.766 5.911 8.384 1.00 0.00 C ATOM 727 C VAL A 48 -1.940 6.502 9.155 1.00 0.00 C ATOM 728 O VAL A 48 -1.754 7.187 10.161 1.00 0.00 O ATOM 729 CB VAL A 48 -0.331 6.906 7.291 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.325 6.906 6.141 1.00 0.00 C ATOM 731 CG2 VAL A 48 -0.178 8.304 7.874 1.00 0.00 C ATOM 0 H VAL A 48 -1.149 4.599 6.795 1.00 0.00 H new ATOM 0 HA VAL A 48 0.067 5.745 9.067 1.00 0.00 H new ATOM 0 HB VAL A 48 0.637 6.590 6.902 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -1.000 7.615 5.379 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.380 5.907 5.707 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.309 7.196 6.510 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.130 8.994 7.088 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -1.131 8.630 8.291 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.577 8.290 8.660 1.00 0.00 H new ATOM 741 N ASN A 49 -3.151 6.233 8.678 1.00 0.00 N ATOM 742 CA ASN A 49 -4.357 6.739 9.322 1.00 0.00 C ATOM 743 C ASN A 49 -5.599 6.041 8.777 1.00 0.00 C ATOM 744 O ASN A 49 -5.516 5.251 7.837 1.00 0.00 O ATOM 745 CB ASN A 49 -4.476 8.250 9.117 1.00 0.00 C ATOM 746 CG ASN A 49 -3.731 9.038 10.177 1.00 0.00 C ATOM 747 OD1 ASN A 49 -3.500 8.549 11.283 1.00 0.00 O ATOM 748 ND2 ASN A 49 -3.349 10.266 9.843 1.00 0.00 N ATOM 0 H ASN A 49 -3.323 5.667 7.847 1.00 0.00 H new ATOM 0 HA ASN A 49 -4.283 6.529 10.389 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -4.087 8.512 8.133 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -5.528 8.534 9.130 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -2.843 10.843 10.515 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -3.562 10.631 8.915 1.00 0.00 H new ATOM 755 N GLU A 50 -6.749 6.340 9.373 1.00 0.00 N ATOM 756 CA GLU A 50 -8.009 5.742 8.946 1.00 0.00 C ATOM 757 C GLU A 50 -8.514 6.394 7.663 1.00 0.00 C ATOM 758 O GLU A 50 -9.557 6.017 7.131 1.00 0.00 O ATOM 759 CB GLU A 50 -9.061 5.874 10.049 1.00 0.00 C ATOM 760 CG GLU A 50 -9.407 7.314 10.391 1.00 0.00 C ATOM 761 CD GLU A 50 -9.896 7.473 11.817 1.00 0.00 C ATOM 762 OE1 GLU A 50 -9.069 7.343 12.745 1.00 0.00 O ATOM 763 OE2 GLU A 50 -11.104 7.728 12.006 1.00 0.00 O ATOM 0 H GLU A 50 -6.834 6.992 10.152 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.832 4.685 8.749 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.968 5.355 9.738 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -8.699 5.373 10.947 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.528 7.941 10.240 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.175 7.672 9.705 1.00 0.00 H new ATOM 770 N ASN A 51 -7.767 7.377 7.172 1.00 0.00 N ATOM 771 CA ASN A 51 -8.139 8.084 5.952 1.00 0.00 C ATOM 772 C ASN A 51 -7.008 8.037 4.929 1.00 0.00 C ATOM 773 O ASN A 51 -7.250 8.004 3.722 1.00 0.00 O ATOM 774 CB ASN A 51 -8.494 9.538 6.269 1.00 0.00 C ATOM 775 CG ASN A 51 -9.630 9.652 7.267 1.00 0.00 C ATOM 776 OD1 ASN A 51 -10.803 9.626 6.895 1.00 0.00 O ATOM 777 ND2 ASN A 51 -9.285 9.778 8.543 1.00 0.00 N ATOM 0 H ASN A 51 -6.900 7.702 7.600 1.00 0.00 H new ATOM 0 HA ASN A 51 -9.011 7.588 5.526 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -7.614 10.046 6.665 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -8.771 10.051 5.348 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -10.005 9.858 9.261 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -8.300 9.795 8.806 1.00 0.00 H new ATOM 784 N TRP A 52 -5.774 8.032 5.419 1.00 0.00 N ATOM 785 CA TRP A 52 -4.605 7.988 4.548 1.00 0.00 C ATOM 786 C TRP A 52 -3.964 6.604 4.567 1.00 0.00 C ATOM 787 O TRP A 52 -4.280 5.775 5.421 1.00 0.00 O ATOM 788 CB TRP A 52 -3.584 9.042 4.975 1.00 0.00 C ATOM 789 CG TRP A 52 -4.043 10.447 4.730 1.00 0.00 C ATOM 790 CD1 TRP A 52 -4.942 11.158 5.474 1.00 0.00 C ATOM 791 CD2 TRP A 52 -3.627 11.313 3.668 1.00 0.00 C ATOM 792 NE1 TRP A 52 -5.111 12.412 4.937 1.00 0.00 N ATOM 793 CE2 TRP A 52 -4.313 12.532 3.829 1.00 0.00 C ATOM 794 CE3 TRP A 52 -2.739 11.176 2.597 1.00 0.00 C ATOM 795 CZ2 TRP A 52 -4.140 13.604 2.958 1.00 0.00 C ATOM 796 CZ3 TRP A 52 -2.568 12.241 1.734 1.00 0.00 C ATOM 797 CH2 TRP A 52 -3.264 13.443 1.919 1.00 0.00 C ATOM 0 H TRP A 52 -5.557 8.058 6.415 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.933 8.203 3.531 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.367 8.918 6.036 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.651 8.873 4.437 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -5.446 10.789 6.355 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -5.730 13.136 5.303 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.197 10.254 2.447 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.678 14.530 3.097 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -1.886 12.146 0.902 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -3.106 14.258 1.228 1.00 0.00 H new ATOM 808 N TYR A 53 -3.064 6.362 3.621 1.00 0.00 N ATOM 809 CA TYR A 53 -2.380 5.077 3.528 1.00 0.00 C ATOM 810 C TYR A 53 -0.935 5.260 3.074 1.00 0.00 C ATOM 811 O TYR A 53 -0.666 5.955 2.094 1.00 0.00 O ATOM 812 CB TYR A 53 -3.118 4.151 2.560 1.00 0.00 C ATOM 813 CG TYR A 53 -4.290 3.431 3.185 1.00 0.00 C ATOM 814 CD1 TYR A 53 -4.092 2.374 4.066 1.00 0.00 C ATOM 815 CD2 TYR A 53 -5.597 3.806 2.896 1.00 0.00 C ATOM 816 CE1 TYR A 53 -5.162 1.713 4.639 1.00 0.00 C ATOM 817 CE2 TYR A 53 -6.671 3.151 3.465 1.00 0.00 C ATOM 818 CZ TYR A 53 -6.449 2.105 4.336 1.00 0.00 C ATOM 819 OH TYR A 53 -7.516 1.449 4.906 1.00 0.00 O ATOM 0 H TYR A 53 -2.791 7.038 2.908 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.375 4.625 4.520 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -3.472 4.735 1.711 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.416 3.414 2.169 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -3.086 2.064 4.307 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -5.776 4.624 2.214 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -4.991 0.893 5.321 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -7.680 3.456 3.229 1.00 0.00 H new ATOM 0 HH TYR A 53 -8.353 1.849 4.589 1.00 0.00 H new ATOM 829 N GLU A 54 -0.011 4.630 3.792 1.00 0.00 N ATOM 830 CA GLU A 54 1.406 4.724 3.462 1.00 0.00 C ATOM 831 C GLU A 54 1.837 3.560 2.575 1.00 0.00 C ATOM 832 O GLU A 54 1.949 2.424 3.034 1.00 0.00 O ATOM 833 CB GLU A 54 2.249 4.746 4.739 1.00 0.00 C ATOM 834 CG GLU A 54 3.735 4.932 4.485 1.00 0.00 C ATOM 835 CD GLU A 54 4.559 4.858 5.756 1.00 0.00 C ATOM 836 OE1 GLU A 54 4.486 5.805 6.567 1.00 0.00 O ATOM 837 OE2 GLU A 54 5.275 3.852 5.940 1.00 0.00 O ATOM 0 H GLU A 54 -0.218 4.050 4.605 1.00 0.00 H new ATOM 0 HA GLU A 54 1.564 5.653 2.914 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.896 5.551 5.383 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.096 3.813 5.281 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.079 4.167 3.789 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.900 5.897 4.006 1.00 0.00 H new ATOM 844 N GLY A 55 2.077 3.851 1.300 1.00 0.00 N ATOM 845 CA GLY A 55 2.491 2.819 0.368 1.00 0.00 C ATOM 846 C GLY A 55 3.737 3.203 -0.404 1.00 0.00 C ATOM 847 O GLY A 55 4.144 4.365 -0.403 1.00 0.00 O ATOM 0 H GLY A 55 1.992 4.784 0.896 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.676 1.894 0.914 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.680 2.619 -0.332 1.00 0.00 H new ATOM 851 N ARG A 56 4.345 2.224 -1.067 1.00 0.00 N ATOM 852 CA ARG A 56 5.554 2.465 -1.846 1.00 0.00 C ATOM 853 C ARG A 56 5.300 2.225 -3.331 1.00 0.00 C ATOM 854 O ARG A 56 4.617 1.273 -3.709 1.00 0.00 O ATOM 855 CB ARG A 56 6.688 1.561 -1.360 1.00 0.00 C ATOM 856 CG ARG A 56 6.399 0.078 -1.525 1.00 0.00 C ATOM 857 CD ARG A 56 6.841 -0.426 -2.891 1.00 0.00 C ATOM 858 NE ARG A 56 8.227 -0.886 -2.882 1.00 0.00 N ATOM 859 CZ ARG A 56 8.648 -1.938 -2.187 1.00 0.00 C ATOM 860 NH1 ARG A 56 7.794 -2.634 -1.450 1.00 0.00 N ATOM 861 NH2 ARG A 56 9.925 -2.295 -2.231 1.00 0.00 N ATOM 0 H ARG A 56 4.020 1.257 -1.080 1.00 0.00 H new ATOM 0 HA ARG A 56 5.844 3.507 -1.708 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.598 1.808 -1.907 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.882 1.770 -0.308 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.913 -0.483 -0.745 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.332 -0.103 -1.397 1.00 0.00 H new ATOM 0 HD2 ARG A 56 6.190 -1.242 -3.204 1.00 0.00 H new ATOM 0 HD3 ARG A 56 6.728 0.371 -3.626 1.00 0.00 H new ATOM 0 HE ARG A 56 8.909 -0.372 -3.439 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.811 -2.363 -1.415 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.119 -3.441 -0.918 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.584 -1.762 -2.798 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.248 -3.102 -1.697 1.00 0.00 H new ATOM 875 N ILE A 57 5.854 3.096 -4.169 1.00 0.00 N ATOM 876 CA ILE A 57 5.687 2.979 -5.612 1.00 0.00 C ATOM 877 C ILE A 57 6.808 2.148 -6.229 1.00 0.00 C ATOM 878 O ILE A 57 7.668 2.672 -6.937 1.00 0.00 O ATOM 879 CB ILE A 57 5.657 4.362 -6.290 1.00 0.00 C ATOM 880 CG1 ILE A 57 4.473 5.181 -5.771 1.00 0.00 C ATOM 881 CG2 ILE A 57 5.582 4.210 -7.801 1.00 0.00 C ATOM 882 CD1 ILE A 57 3.148 4.461 -5.875 1.00 0.00 C ATOM 0 H ILE A 57 6.422 3.890 -3.873 1.00 0.00 H new ATOM 0 HA ILE A 57 4.732 2.480 -5.780 1.00 0.00 H new ATOM 0 HB ILE A 57 6.577 4.892 -6.044 1.00 0.00 H new ATOM 0 HG12 ILE A 57 4.653 5.444 -4.729 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.415 6.115 -6.330 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.562 5.196 -8.265 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.454 3.660 -8.155 1.00 0.00 H new ATOM 0 HG23 ILE A 57 4.677 3.665 -8.067 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.355 5.101 -5.489 1.00 0.00 H new ATOM 0 HD12 ILE A 57 2.945 4.221 -6.919 1.00 0.00 H new ATOM 0 HD13 ILE A 57 3.187 3.541 -5.292 1.00 0.00 H new ATOM 894 N THR A 58 6.792 0.848 -5.956 1.00 0.00 N ATOM 895 CA THR A 58 7.805 -0.057 -6.484 1.00 0.00 C ATOM 896 C THR A 58 8.075 0.220 -7.958 1.00 0.00 C ATOM 897 O THR A 58 7.276 0.864 -8.635 1.00 0.00 O ATOM 898 CB THR A 58 7.384 -1.530 -6.319 1.00 0.00 C ATOM 899 OG1 THR A 58 8.483 -2.392 -6.636 1.00 0.00 O ATOM 900 CG2 THR A 58 6.200 -1.858 -7.215 1.00 0.00 C ATOM 0 H THR A 58 6.088 0.397 -5.372 1.00 0.00 H new ATOM 0 HA THR A 58 8.715 0.119 -5.911 1.00 0.00 H new ATOM 0 HB THR A 58 7.088 -1.686 -5.282 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.208 -3.326 -6.527 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.921 -2.903 -7.081 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.356 -1.220 -6.951 1.00 0.00 H new ATOM 0 HG23 THR A 58 6.473 -1.686 -8.256 1.00 0.00 H new ATOM 908 N GLY A 59 9.208 -0.273 -8.450 1.00 0.00 N ATOM 909 CA GLY A 59 9.563 -0.067 -9.843 1.00 0.00 C ATOM 910 C GLY A 59 10.205 1.285 -10.084 1.00 0.00 C ATOM 911 O GLY A 59 10.990 1.450 -11.018 1.00 0.00 O ATOM 0 H GLY A 59 9.886 -0.811 -7.910 1.00 0.00 H new ATOM 0 HA2 GLY A 59 10.248 -0.853 -10.160 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.669 -0.156 -10.460 1.00 0.00 H new ATOM 915 N THR A 60 9.870 2.257 -9.242 1.00 0.00 N ATOM 916 CA THR A 60 10.417 3.602 -9.369 1.00 0.00 C ATOM 917 C THR A 60 11.257 3.971 -8.152 1.00 0.00 C ATOM 918 O THR A 60 12.372 4.474 -8.284 1.00 0.00 O ATOM 919 CB THR A 60 9.300 4.648 -9.545 1.00 0.00 C ATOM 920 OG1 THR A 60 8.585 4.812 -8.315 1.00 0.00 O ATOM 921 CG2 THR A 60 8.336 4.231 -10.645 1.00 0.00 C ATOM 0 H THR A 60 9.222 2.138 -8.464 1.00 0.00 H new ATOM 0 HA THR A 60 11.049 3.604 -10.257 1.00 0.00 H new ATOM 0 HB THR A 60 9.761 5.595 -9.827 1.00 0.00 H new ATOM 0 HG1 THR A 60 8.430 3.934 -7.907 1.00 0.00 H new ATOM 0 HG21 THR A 60 7.556 4.985 -10.751 1.00 0.00 H new ATOM 0 HG22 THR A 60 8.877 4.135 -11.586 1.00 0.00 H new ATOM 0 HG23 THR A 60 7.882 3.274 -10.388 1.00 0.00 H new ATOM 929 N GLY A 61 10.715 3.718 -6.964 1.00 0.00 N ATOM 930 CA GLY A 61 11.429 4.030 -5.740 1.00 0.00 C ATOM 931 C GLY A 61 10.661 4.986 -4.849 1.00 0.00 C ATOM 932 O GLY A 61 10.595 4.794 -3.635 1.00 0.00 O ATOM 0 H GLY A 61 9.794 3.302 -6.828 1.00 0.00 H new ATOM 0 HA2 GLY A 61 11.627 3.108 -5.193 1.00 0.00 H new ATOM 0 HA3 GLY A 61 12.396 4.467 -5.988 1.00 0.00 H new ATOM 936 N ARG A 62 10.082 6.018 -5.452 1.00 0.00 N ATOM 937 CA ARG A 62 9.317 7.009 -4.703 1.00 0.00 C ATOM 938 C ARG A 62 8.367 6.333 -3.720 1.00 0.00 C ATOM 939 O ARG A 62 7.730 5.332 -4.047 1.00 0.00 O ATOM 940 CB ARG A 62 8.527 7.904 -5.660 1.00 0.00 C ATOM 941 CG ARG A 62 7.388 7.185 -6.365 1.00 0.00 C ATOM 942 CD ARG A 62 6.766 8.054 -7.447 1.00 0.00 C ATOM 943 NE ARG A 62 6.298 9.333 -6.920 1.00 0.00 N ATOM 944 CZ ARG A 62 5.905 10.345 -7.686 1.00 0.00 C ATOM 945 NH1 ARG A 62 5.924 10.227 -9.006 1.00 0.00 N ATOM 946 NH2 ARG A 62 5.492 11.477 -7.131 1.00 0.00 N ATOM 0 H ARG A 62 10.127 6.191 -6.456 1.00 0.00 H new ATOM 0 HA ARG A 62 10.019 7.623 -4.139 1.00 0.00 H new ATOM 0 HB2 ARG A 62 8.123 8.749 -5.103 1.00 0.00 H new ATOM 0 HB3 ARG A 62 9.207 8.311 -6.408 1.00 0.00 H new ATOM 0 HG2 ARG A 62 7.758 6.260 -6.808 1.00 0.00 H new ATOM 0 HG3 ARG A 62 6.626 6.907 -5.637 1.00 0.00 H new ATOM 0 HD2 ARG A 62 7.499 8.233 -8.234 1.00 0.00 H new ATOM 0 HD3 ARG A 62 5.931 7.523 -7.903 1.00 0.00 H new ATOM 0 HE ARG A 62 6.271 9.456 -5.908 1.00 0.00 H new ATOM 0 HH11 ARG A 62 6.241 9.358 -9.436 1.00 0.00 H new ATOM 0 HH12 ARG A 62 5.622 11.005 -9.592 1.00 0.00 H new ATOM 0 HH21 ARG A 62 5.476 11.571 -6.115 1.00 0.00 H new ATOM 0 HH22 ARG A 62 5.191 12.253 -7.720 1.00 0.00 H new ATOM 960 N GLN A 63 8.278 6.887 -2.514 1.00 0.00 N ATOM 961 CA GLN A 63 7.406 6.336 -1.484 1.00 0.00 C ATOM 962 C GLN A 63 6.757 7.449 -0.668 1.00 0.00 C ATOM 963 O GLN A 63 7.270 8.566 -0.606 1.00 0.00 O ATOM 964 CB GLN A 63 8.196 5.405 -0.562 1.00 0.00 C ATOM 965 CG GLN A 63 7.344 4.740 0.506 1.00 0.00 C ATOM 966 CD GLN A 63 7.040 5.663 1.670 1.00 0.00 C ATOM 967 OE1 GLN A 63 7.900 6.424 2.115 1.00 0.00 O ATOM 968 NE2 GLN A 63 5.811 5.602 2.169 1.00 0.00 N ATOM 0 H GLN A 63 8.799 7.716 -2.227 1.00 0.00 H new ATOM 0 HA GLN A 63 6.619 5.765 -1.977 1.00 0.00 H new ATOM 0 HB2 GLN A 63 8.677 4.634 -1.164 1.00 0.00 H new ATOM 0 HB3 GLN A 63 8.990 5.974 -0.079 1.00 0.00 H new ATOM 0 HG2 GLN A 63 6.408 4.403 0.061 1.00 0.00 H new ATOM 0 HG3 GLN A 63 7.859 3.853 0.876 1.00 0.00 H new ATOM 0 HE21 GLN A 63 5.130 4.957 1.769 1.00 0.00 H new ATOM 0 HE22 GLN A 63 5.548 6.201 2.952 1.00 0.00 H new ATOM 977 N GLY A 64 5.626 7.137 -0.044 1.00 0.00 N ATOM 978 CA GLY A 64 4.925 8.121 0.760 1.00 0.00 C ATOM 979 C GLY A 64 3.497 7.714 1.061 1.00 0.00 C ATOM 980 O GLY A 64 3.117 6.559 0.859 1.00 0.00 O ATOM 0 H GLY A 64 5.182 6.219 -0.081 1.00 0.00 H new ATOM 0 HA2 GLY A 64 5.462 8.269 1.697 1.00 0.00 H new ATOM 0 HA3 GLY A 64 4.924 9.078 0.238 1.00 0.00 H new ATOM 984 N ILE A 65 2.702 8.661 1.547 1.00 0.00 N ATOM 985 CA ILE A 65 1.308 8.394 1.876 1.00 0.00 C ATOM 986 C ILE A 65 0.371 9.017 0.847 1.00 0.00 C ATOM 987 O ILE A 65 0.769 9.889 0.076 1.00 0.00 O ATOM 988 CB ILE A 65 0.947 8.931 3.274 1.00 0.00 C ATOM 989 CG1 ILE A 65 1.065 10.457 3.305 1.00 0.00 C ATOM 990 CG2 ILE A 65 1.844 8.304 4.330 1.00 0.00 C ATOM 991 CD1 ILE A 65 0.122 11.116 4.285 1.00 0.00 C ATOM 0 H ILE A 65 3.000 9.621 1.722 1.00 0.00 H new ATOM 0 HA ILE A 65 1.184 7.311 1.868 1.00 0.00 H new ATOM 0 HB ILE A 65 -0.086 8.661 3.495 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.089 10.729 3.560 1.00 0.00 H new ATOM 0 HG13 ILE A 65 0.870 10.849 2.307 1.00 0.00 H new ATOM 0 HG21 ILE A 65 1.577 8.693 5.312 1.00 0.00 H new ATOM 0 HG22 ILE A 65 1.715 7.222 4.321 1.00 0.00 H new ATOM 0 HG23 ILE A 65 2.884 8.547 4.114 1.00 0.00 H new ATOM 0 HD11 ILE A 65 0.261 12.197 4.253 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -0.907 10.874 4.018 1.00 0.00 H new ATOM 0 HD13 ILE A 65 0.331 10.753 5.291 1.00 0.00 H new ATOM 1003 N PHE A 66 -0.879 8.564 0.842 1.00 0.00 N ATOM 1004 CA PHE A 66 -1.874 9.076 -0.091 1.00 0.00 C ATOM 1005 C PHE A 66 -3.287 8.833 0.431 1.00 0.00 C ATOM 1006 O PHE A 66 -3.530 7.940 1.244 1.00 0.00 O ATOM 1007 CB PHE A 66 -1.705 8.419 -1.463 1.00 0.00 C ATOM 1008 CG PHE A 66 -1.413 6.948 -1.390 1.00 0.00 C ATOM 1009 CD1 PHE A 66 -2.444 6.022 -1.374 1.00 0.00 C ATOM 1010 CD2 PHE A 66 -0.106 6.490 -1.337 1.00 0.00 C ATOM 1011 CE1 PHE A 66 -2.178 4.667 -1.307 1.00 0.00 C ATOM 1012 CE2 PHE A 66 0.166 5.136 -1.269 1.00 0.00 C ATOM 1013 CZ PHE A 66 -0.871 4.225 -1.254 1.00 0.00 C ATOM 0 H PHE A 66 -1.226 7.843 1.474 1.00 0.00 H new ATOM 0 HA PHE A 66 -1.722 10.151 -0.189 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -2.614 8.573 -2.045 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -0.896 8.916 -1.998 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -3.468 6.363 -1.414 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.709 7.198 -1.349 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -2.991 3.956 -1.296 1.00 0.00 H new ATOM 0 HE2 PHE A 66 1.189 4.792 -1.228 1.00 0.00 H new ATOM 0 HZ PHE A 66 -0.660 3.167 -1.201 1.00 0.00 H new ATOM 1023 N PRO A 67 -4.242 9.645 -0.044 1.00 0.00 N ATOM 1024 CA PRO A 67 -5.647 9.538 0.360 1.00 0.00 C ATOM 1025 C PRO A 67 -6.312 8.277 -0.182 1.00 0.00 C ATOM 1026 O PRO A 67 -6.106 7.903 -1.336 1.00 0.00 O ATOM 1027 CB PRO A 67 -6.289 10.786 -0.251 1.00 0.00 C ATOM 1028 CG PRO A 67 -5.419 11.129 -1.411 1.00 0.00 C ATOM 1029 CD PRO A 67 -4.024 10.730 -1.016 1.00 0.00 C ATOM 0 HA PRO A 67 -5.755 9.473 1.443 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.313 10.590 -0.568 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.330 11.603 0.469 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -5.737 10.598 -2.308 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.471 12.194 -1.636 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.445 10.390 -1.875 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.478 11.563 -0.573 1.00 0.00 H new ATOM 1037 N ALA A 68 -7.109 7.626 0.659 1.00 0.00 N ATOM 1038 CA ALA A 68 -7.807 6.409 0.263 1.00 0.00 C ATOM 1039 C ALA A 68 -8.853 6.699 -0.808 1.00 0.00 C ATOM 1040 O ALA A 68 -8.833 6.106 -1.887 1.00 0.00 O ATOM 1041 CB ALA A 68 -8.454 5.754 1.473 1.00 0.00 C ATOM 0 H ALA A 68 -7.287 7.921 1.619 1.00 0.00 H new ATOM 0 HA ALA A 68 -7.075 5.721 -0.160 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -8.972 4.846 1.162 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -7.686 5.501 2.204 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -9.169 6.444 1.921 1.00 0.00 H new ATOM 1047 N SER A 69 -9.768 7.615 -0.503 1.00 0.00 N ATOM 1048 CA SER A 69 -10.825 7.980 -1.438 1.00 0.00 C ATOM 1049 C SER A 69 -10.294 8.030 -2.867 1.00 0.00 C ATOM 1050 O SER A 69 -11.043 7.842 -3.826 1.00 0.00 O ATOM 1051 CB SER A 69 -11.426 9.335 -1.058 1.00 0.00 C ATOM 1052 OG SER A 69 -12.498 9.676 -1.917 1.00 0.00 O ATOM 0 H SER A 69 -9.798 8.117 0.384 1.00 0.00 H new ATOM 0 HA SER A 69 -11.602 7.217 -1.384 1.00 0.00 H new ATOM 0 HB2 SER A 69 -11.778 9.304 -0.027 1.00 0.00 H new ATOM 0 HB3 SER A 69 -10.656 10.105 -1.109 1.00 0.00 H new ATOM 0 HG SER A 69 -12.866 10.545 -1.652 1.00 0.00 H new ATOM 1058 N TYR A 70 -8.996 8.283 -3.000 1.00 0.00 N ATOM 1059 CA TYR A 70 -8.364 8.360 -4.312 1.00 0.00 C ATOM 1060 C TYR A 70 -8.049 6.967 -4.847 1.00 0.00 C ATOM 1061 O TYR A 70 -8.270 6.675 -6.023 1.00 0.00 O ATOM 1062 CB TYR A 70 -7.083 9.191 -4.235 1.00 0.00 C ATOM 1063 CG TYR A 70 -7.331 10.674 -4.078 1.00 0.00 C ATOM 1064 CD1 TYR A 70 -8.028 11.170 -2.983 1.00 0.00 C ATOM 1065 CD2 TYR A 70 -6.869 11.580 -5.025 1.00 0.00 C ATOM 1066 CE1 TYR A 70 -8.258 12.524 -2.837 1.00 0.00 C ATOM 1067 CE2 TYR A 70 -7.092 12.936 -4.886 1.00 0.00 C ATOM 1068 CZ TYR A 70 -7.788 13.403 -3.790 1.00 0.00 C ATOM 1069 OH TYR A 70 -8.014 14.753 -3.647 1.00 0.00 O ATOM 0 H TYR A 70 -8.362 8.438 -2.216 1.00 0.00 H new ATOM 0 HA TYR A 70 -9.062 8.843 -4.996 1.00 0.00 H new ATOM 0 HB2 TYR A 70 -6.483 8.841 -3.395 1.00 0.00 H new ATOM 0 HB3 TYR A 70 -6.496 9.023 -5.138 1.00 0.00 H new ATOM 0 HD1 TYR A 70 -8.396 10.485 -2.233 1.00 0.00 H new ATOM 0 HD2 TYR A 70 -6.326 11.217 -5.885 1.00 0.00 H new ATOM 0 HE1 TYR A 70 -8.803 12.893 -1.981 1.00 0.00 H new ATOM 0 HE2 TYR A 70 -6.724 13.626 -5.631 1.00 0.00 H new ATOM 0 HH TYR A 70 -7.617 15.233 -4.403 1.00 0.00 H new ATOM 1079 N VAL A 71 -7.531 6.108 -3.975 1.00 0.00 N ATOM 1080 CA VAL A 71 -7.186 4.744 -4.357 1.00 0.00 C ATOM 1081 C VAL A 71 -8.264 3.760 -3.918 1.00 0.00 C ATOM 1082 O VAL A 71 -9.189 4.123 -3.192 1.00 0.00 O ATOM 1083 CB VAL A 71 -5.837 4.315 -3.749 1.00 0.00 C ATOM 1084 CG1 VAL A 71 -4.733 5.272 -4.170 1.00 0.00 C ATOM 1085 CG2 VAL A 71 -5.937 4.236 -2.233 1.00 0.00 C ATOM 0 H VAL A 71 -7.341 6.333 -2.998 1.00 0.00 H new ATOM 0 HA VAL A 71 -7.107 4.731 -5.444 1.00 0.00 H new ATOM 0 HB VAL A 71 -5.588 3.323 -4.126 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -3.788 4.953 -3.731 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -4.647 5.272 -5.257 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -4.972 6.278 -3.825 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -4.975 3.932 -1.820 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -6.210 5.213 -1.835 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -6.698 3.506 -1.956 1.00 0.00 H new ATOM 1095 N GLN A 72 -8.139 2.515 -4.364 1.00 0.00 N ATOM 1096 CA GLN A 72 -9.104 1.479 -4.018 1.00 0.00 C ATOM 1097 C GLN A 72 -8.483 0.449 -3.080 1.00 0.00 C ATOM 1098 O GLN A 72 -7.465 -0.163 -3.400 1.00 0.00 O ATOM 1099 CB GLN A 72 -9.621 0.790 -5.281 1.00 0.00 C ATOM 1100 CG GLN A 72 -10.366 -0.507 -5.006 1.00 0.00 C ATOM 1101 CD GLN A 72 -11.655 -0.288 -4.238 1.00 0.00 C ATOM 1102 OE1 GLN A 72 -11.984 0.837 -3.863 1.00 0.00 O ATOM 1103 NE2 GLN A 72 -12.392 -1.366 -3.999 1.00 0.00 N ATOM 0 H GLN A 72 -7.379 2.199 -4.966 1.00 0.00 H new ATOM 0 HA GLN A 72 -9.940 1.954 -3.505 1.00 0.00 H new ATOM 0 HB2 GLN A 72 -10.283 1.474 -5.813 1.00 0.00 H new ATOM 0 HB3 GLN A 72 -8.779 0.583 -5.942 1.00 0.00 H new ATOM 0 HG2 GLN A 72 -10.590 -1.000 -5.952 1.00 0.00 H new ATOM 0 HG3 GLN A 72 -9.721 -1.180 -4.441 1.00 0.00 H new ATOM 0 HE21 GLN A 72 -12.081 -2.280 -4.329 1.00 0.00 H new ATOM 0 HE22 GLN A 72 -13.269 -1.280 -3.486 1.00 0.00 H new ATOM 1112 N VAL A 73 -9.105 0.261 -1.919 1.00 0.00 N ATOM 1113 CA VAL A 73 -8.614 -0.697 -0.935 1.00 0.00 C ATOM 1114 C VAL A 73 -9.137 -2.099 -1.223 1.00 0.00 C ATOM 1115 O VAL A 73 -10.320 -2.383 -1.032 1.00 0.00 O ATOM 1116 CB VAL A 73 -9.021 -0.292 0.494 1.00 0.00 C ATOM 1117 CG1 VAL A 73 -8.536 -1.324 1.500 1.00 0.00 C ATOM 1118 CG2 VAL A 73 -8.481 1.089 0.830 1.00 0.00 C ATOM 0 H VAL A 73 -9.949 0.759 -1.638 1.00 0.00 H new ATOM 0 HA VAL A 73 -7.527 -0.697 -1.009 1.00 0.00 H new ATOM 0 HB VAL A 73 -10.109 -0.253 0.547 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -8.833 -1.021 2.504 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -8.977 -2.293 1.268 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -7.450 -1.399 1.450 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -8.778 1.359 1.843 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -7.393 1.081 0.761 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -8.884 1.818 0.127 1.00 0.00 H new ATOM 1128 N SER A 74 -8.249 -2.974 -1.686 1.00 0.00 N ATOM 1129 CA SER A 74 -8.623 -4.347 -2.004 1.00 0.00 C ATOM 1130 C SER A 74 -8.230 -5.292 -0.872 1.00 0.00 C ATOM 1131 O SER A 74 -8.944 -6.250 -0.574 1.00 0.00 O ATOM 1132 CB SER A 74 -7.956 -4.789 -3.308 1.00 0.00 C ATOM 1133 OG SER A 74 -8.414 -6.070 -3.706 1.00 0.00 O ATOM 0 H SER A 74 -7.266 -2.756 -1.849 1.00 0.00 H new ATOM 0 HA SER A 74 -9.705 -4.385 -2.127 1.00 0.00 H new ATOM 0 HB2 SER A 74 -8.168 -4.063 -4.093 1.00 0.00 H new ATOM 0 HB3 SER A 74 -6.874 -4.810 -3.178 1.00 0.00 H new ATOM 0 HG SER A 74 -7.974 -6.329 -4.543 1.00 0.00 H new ATOM 1139 N ARG A 75 -7.090 -5.016 -0.247 1.00 0.00 N ATOM 1140 CA ARG A 75 -6.602 -5.842 0.851 1.00 0.00 C ATOM 1141 C ARG A 75 -6.044 -4.976 1.976 1.00 0.00 C ATOM 1142 O ARG A 75 -5.122 -4.189 1.767 1.00 0.00 O ATOM 1143 CB ARG A 75 -5.522 -6.805 0.351 1.00 0.00 C ATOM 1144 CG ARG A 75 -6.079 -8.089 -0.240 1.00 0.00 C ATOM 1145 CD ARG A 75 -6.330 -7.951 -1.734 1.00 0.00 C ATOM 1146 NE ARG A 75 -6.825 -9.192 -2.323 1.00 0.00 N ATOM 1147 CZ ARG A 75 -8.049 -9.668 -2.115 1.00 0.00 C ATOM 1148 NH1 ARG A 75 -8.896 -9.008 -1.338 1.00 0.00 N ATOM 1149 NH2 ARG A 75 -8.426 -10.804 -2.686 1.00 0.00 N ATOM 0 H ARG A 75 -6.487 -4.227 -0.482 1.00 0.00 H new ATOM 0 HA ARG A 75 -7.441 -6.418 1.241 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -4.917 -6.300 -0.403 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -4.858 -7.054 1.178 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -5.380 -8.906 -0.061 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -7.010 -8.349 0.264 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -7.053 -7.154 -1.908 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -5.406 -7.657 -2.231 1.00 0.00 H new ATOM 0 HE ARG A 75 -6.198 -9.723 -2.927 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.609 -8.133 -0.898 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -9.835 -9.375 -1.180 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -7.777 -11.314 -3.285 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -9.365 -11.168 -2.526 1.00 0.00 H new ATOM 1163 N GLU A 76 -6.613 -5.127 3.168 1.00 0.00 N ATOM 1164 CA GLU A 76 -6.173 -4.356 4.326 1.00 0.00 C ATOM 1165 C GLU A 76 -4.962 -5.009 4.986 1.00 0.00 C ATOM 1166 O GLU A 76 -4.839 -6.233 5.043 1.00 0.00 O ATOM 1167 CB GLU A 76 -7.311 -4.224 5.341 1.00 0.00 C ATOM 1168 CG GLU A 76 -8.428 -3.300 4.886 1.00 0.00 C ATOM 1169 CD GLU A 76 -9.622 -3.325 5.820 1.00 0.00 C ATOM 1170 OE1 GLU A 76 -10.050 -4.433 6.206 1.00 0.00 O ATOM 1171 OE2 GLU A 76 -10.129 -2.237 6.163 1.00 0.00 O ATOM 0 H GLU A 76 -7.378 -5.775 3.357 1.00 0.00 H new ATOM 0 HA GLU A 76 -5.886 -3.363 3.981 1.00 0.00 H new ATOM 0 HB2 GLU A 76 -7.726 -5.212 5.539 1.00 0.00 H new ATOM 0 HB3 GLU A 76 -6.906 -3.854 6.283 1.00 0.00 H new ATOM 0 HG2 GLU A 76 -8.046 -2.281 4.817 1.00 0.00 H new ATOM 0 HG3 GLU A 76 -8.748 -3.589 3.885 1.00 0.00 H new ATOM 1178 N PRO A 77 -4.044 -4.175 5.497 1.00 0.00 N ATOM 1179 CA PRO A 77 -2.827 -4.648 6.162 1.00 0.00 C ATOM 1180 C PRO A 77 -3.119 -5.306 7.506 1.00 0.00 C ATOM 1181 O PRO A 77 -4.273 -5.403 7.923 1.00 0.00 O ATOM 1182 CB PRO A 77 -2.011 -3.368 6.359 1.00 0.00 C ATOM 1183 CG PRO A 77 -3.023 -2.275 6.391 1.00 0.00 C ATOM 1184 CD PRO A 77 -4.126 -2.705 5.465 1.00 0.00 C ATOM 0 HA PRO A 77 -2.314 -5.412 5.578 1.00 0.00 H new ATOM 0 HB2 PRO A 77 -1.437 -3.403 7.285 1.00 0.00 H new ATOM 0 HB3 PRO A 77 -1.298 -3.224 5.547 1.00 0.00 H new ATOM 0 HG2 PRO A 77 -3.400 -2.122 7.402 1.00 0.00 H new ATOM 0 HG3 PRO A 77 -2.587 -1.330 6.067 1.00 0.00 H new ATOM 0 HD2 PRO A 77 -5.098 -2.349 5.806 1.00 0.00 H new ATOM 0 HD3 PRO A 77 -3.979 -2.316 4.457 1.00 0.00 H new