USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 344 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 MET CE :methyl -150:sc= -1.99 (180deg=-6.29!) USER MOD Set 1.2: A 38 SER OG : rot -69:sc= 0.774! USER MOD Set 1.3: A 47 HIS : no HD1:sc= -0.212 K(o=-1.4,f=-4.8!) USER MOD Set 2.1: A 31 CYS SG : rot 180:sc= 0.251 USER MOD Set 2.2: A 34 CYS SG : rot -119:sc= -6.51! USER MOD Set 3.1: A 32 LYS NZ :NH3+ -152:sc= -0.056 (180deg=-0.587) USER MOD Set 3.2: A 36 ASN : amide:sc= -2! C(o=-2.1!,f=-2.7!) USER MOD Single : A 21 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0018) USER MOD Single : A 22 ASN : amide:sc= -2.45! C(o=-2.4!,f=-4.5!) USER MOD Single : A 24 HIS : no HD1:sc= -6.44! C(o=-6.4!,f=-10!) USER MOD Single : A 28 TYR OH : rot -30:sc= 0.989 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.19 F(o=-1.9!,f=-0.19) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.251 K(o=-0.25,f=-1.5!) USER MOD Single : A 40 LYS NZ :NH3+ 150:sc= -0.0288 (180deg=-0.524) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 49 HIS : no HD1:sc= -11.6! C(o=-12!,f=-13!) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.0122 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 231 N ARG A 16 -4.952 1.898 -5.180 1.00 0.00 N ATOM 232 CA ARG A 16 -4.199 1.107 -4.212 1.00 0.00 C ATOM 233 C ARG A 16 -4.487 1.595 -2.795 1.00 0.00 C ATOM 234 O ARG A 16 -4.072 2.688 -2.410 1.00 0.00 O ATOM 235 CB ARG A 16 -2.697 1.221 -4.496 1.00 0.00 C ATOM 236 CG ARG A 16 -2.206 -0.049 -5.199 1.00 0.00 C ATOM 237 CD ARG A 16 -1.015 0.293 -6.097 1.00 0.00 C ATOM 238 NE ARG A 16 0.141 0.664 -5.287 1.00 0.00 N ATOM 239 CZ ARG A 16 0.966 1.635 -5.666 1.00 0.00 C ATOM 240 NH1 ARG A 16 0.759 2.271 -6.787 1.00 0.00 N ATOM 241 NH2 ARG A 16 1.989 1.949 -4.920 1.00 0.00 N ATOM 0 HA ARG A 16 -4.505 0.065 -4.301 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.500 2.093 -5.120 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.151 1.366 -3.564 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.916 -0.797 -4.461 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.010 -0.483 -5.793 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.768 -0.562 -6.726 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.278 1.114 -6.765 1.00 0.00 H new ATOM 0 HE ARG A 16 0.319 0.169 -4.413 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.037 2.023 -7.374 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.393 3.016 -7.076 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.156 1.450 -4.046 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.622 2.694 -5.210 1.00 0.00 H new ATOM 255 N ASP A 17 -5.203 0.782 -2.024 1.00 0.00 N ATOM 256 CA ASP A 17 -5.537 1.152 -0.653 1.00 0.00 C ATOM 257 C ASP A 17 -4.419 2.000 -0.057 1.00 0.00 C ATOM 258 O ASP A 17 -3.243 1.779 -0.344 1.00 0.00 O ATOM 259 CB ASP A 17 -5.753 -0.104 0.192 1.00 0.00 C ATOM 260 CG ASP A 17 -6.575 0.236 1.431 1.00 0.00 C ATOM 261 OD1 ASP A 17 -6.074 0.974 2.264 1.00 0.00 O ATOM 262 OD2 ASP A 17 -7.691 -0.245 1.529 1.00 0.00 O ATOM 0 H ASP A 17 -5.559 -0.127 -2.320 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.458 1.734 -0.657 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -6.265 -0.865 -0.397 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.791 -0.523 0.487 1.00 0.00 H new ATOM 267 N TRP A 18 -4.788 2.984 0.758 1.00 0.00 N ATOM 268 CA TRP A 18 -3.793 3.861 1.362 1.00 0.00 C ATOM 269 C TRP A 18 -4.144 4.192 2.806 1.00 0.00 C ATOM 270 O TRP A 18 -5.299 4.093 3.220 1.00 0.00 O ATOM 271 CB TRP A 18 -3.692 5.156 0.560 1.00 0.00 C ATOM 272 CG TRP A 18 -4.988 5.894 0.649 1.00 0.00 C ATOM 273 CD1 TRP A 18 -5.327 6.752 1.639 1.00 0.00 C ATOM 274 CD2 TRP A 18 -6.124 5.850 -0.262 1.00 0.00 C ATOM 275 NE1 TRP A 18 -6.599 7.237 1.394 1.00 0.00 N ATOM 276 CE2 TRP A 18 -7.132 6.711 0.233 1.00 0.00 C ATOM 277 CE3 TRP A 18 -6.376 5.154 -1.458 1.00 0.00 C ATOM 278 CZ2 TRP A 18 -8.346 6.875 -0.434 1.00 0.00 C ATOM 279 CZ3 TRP A 18 -7.596 5.317 -2.133 1.00 0.00 C ATOM 280 CH2 TRP A 18 -8.579 6.175 -1.622 1.00 0.00 C ATOM 0 H TRP A 18 -5.754 3.192 1.012 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.837 3.337 1.352 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.881 5.774 0.946 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.457 4.935 -0.481 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.706 7.015 2.482 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.084 7.902 1.997 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -5.626 4.489 -1.860 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.100 7.538 -0.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.778 4.778 -3.051 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -9.516 6.296 -2.145 1.00 0.00 H new ATOM 291 N ARG A 19 -3.164 4.659 3.736 1.00 0.00 N ATOM 292 CA ARG A 19 -3.349 5.014 5.134 1.00 0.00 C ATOM 293 C ARG A 19 -2.479 6.212 5.491 1.00 0.00 C ATOM 294 O ARG A 19 -1.518 6.524 4.786 1.00 0.00 O ATOM 295 CB ARG A 19 -2.994 3.818 6.017 1.00 0.00 C ATOM 296 CG ARG A 19 -2.948 4.250 7.483 1.00 0.00 C ATOM 297 CD ARG A 19 -3.281 3.056 8.379 1.00 0.00 C ATOM 298 NE ARG A 19 -3.028 1.804 7.673 1.00 0.00 N ATOM 299 CZ ARG A 19 -2.707 0.698 8.335 1.00 0.00 C ATOM 300 NH1 ARG A 19 -2.605 0.721 9.636 1.00 0.00 N ATOM 301 NH2 ARG A 19 -2.488 -0.411 7.685 1.00 0.00 N ATOM 0 H ARG A 19 -2.193 4.781 3.448 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.392 5.283 5.301 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.731 3.026 5.885 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.029 3.408 5.719 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.959 4.637 7.728 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.659 5.058 7.657 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.680 3.096 9.288 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.326 3.103 8.685 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.099 1.778 6.656 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.772 1.589 10.145 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.358 -0.129 10.143 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.563 -0.429 6.668 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.242 -1.260 8.194 1.00 0.00 H new ATOM 315 N VAL A 20 -2.787 6.813 6.408 1.00 0.00 N ATOM 316 CA VAL A 20 -2.031 7.977 6.842 1.00 0.00 C ATOM 317 C VAL A 20 -1.223 7.642 8.089 1.00 0.00 C ATOM 318 O VAL A 20 -1.770 7.177 9.089 1.00 0.00 O ATOM 319 CB VAL A 20 -2.991 9.128 7.134 1.00 0.00 C ATOM 320 CG1 VAL A 20 -4.178 9.054 6.172 1.00 0.00 C ATOM 321 CG2 VAL A 20 -3.492 9.019 8.576 1.00 0.00 C ATOM 0 H VAL A 20 -3.597 6.594 6.989 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.343 8.274 6.050 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.474 10.079 7.001 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.865 9.875 6.378 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -3.820 9.130 5.145 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.696 8.104 6.306 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.177 9.840 8.786 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.011 8.070 8.710 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.645 9.069 9.260 1.00 0.00 H new ATOM 331 N LYS A 21 0.085 7.860 8.011 1.00 0.00 N ATOM 332 CA LYS A 21 0.965 7.550 9.129 1.00 0.00 C ATOM 333 C LYS A 21 1.981 8.668 9.371 1.00 0.00 C ATOM 334 O LYS A 21 2.532 9.237 8.431 1.00 0.00 O ATOM 335 CB LYS A 21 1.706 6.247 8.834 1.00 0.00 C ATOM 336 CG LYS A 21 2.290 5.680 10.129 1.00 0.00 C ATOM 337 CD LYS A 21 2.579 4.187 9.950 1.00 0.00 C ATOM 338 CE LYS A 21 1.341 3.374 10.333 1.00 0.00 C ATOM 339 NZ LYS A 21 1.631 1.920 10.177 1.00 0.00 N ATOM 0 H LYS A 21 0.555 8.247 7.193 1.00 0.00 H new ATOM 0 HA LYS A 21 0.356 7.449 10.027 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.025 5.524 8.384 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.503 6.426 8.112 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.206 6.210 10.389 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.591 5.830 10.952 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.856 3.981 8.916 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.425 3.893 10.571 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.056 3.590 11.363 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.498 3.657 9.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.779 1.370 10.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.916 1.726 9.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.401 1.648 10.821 1.00 0.00 H new ATOM 353 N ASN A 22 2.226 8.957 10.645 1.00 0.00 N ATOM 354 CA ASN A 22 3.184 9.991 11.038 1.00 0.00 C ATOM 355 C ASN A 22 3.414 11.015 9.929 1.00 0.00 C ATOM 356 O ASN A 22 4.381 10.921 9.172 1.00 0.00 O ATOM 357 CB ASN A 22 4.517 9.342 11.410 1.00 0.00 C ATOM 358 CG ASN A 22 4.293 7.889 11.814 1.00 0.00 C ATOM 359 OD1 ASN A 22 3.312 7.576 12.489 1.00 0.00 O ATOM 360 ND2 ASN A 22 5.146 6.976 11.437 1.00 0.00 N ATOM 0 H ASN A 22 1.773 8.488 11.429 1.00 0.00 H new ATOM 0 HA ASN A 22 2.764 10.517 11.896 1.00 0.00 H new ATOM 0 HB2 ASN A 22 5.204 9.392 10.565 1.00 0.00 H new ATOM 0 HB3 ASN A 22 4.981 9.889 12.231 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.000 6.002 11.702 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.958 7.237 10.878 1.00 0.00 H new ATOM 367 N ARG A 23 2.529 12.005 9.853 1.00 0.00 N ATOM 368 CA ARG A 23 2.647 13.064 8.852 1.00 0.00 C ATOM 369 C ARG A 23 2.940 12.493 7.470 1.00 0.00 C ATOM 370 O ARG A 23 3.121 13.239 6.508 1.00 0.00 O ATOM 371 CB ARG A 23 3.775 14.019 9.245 1.00 0.00 C ATOM 372 CG ARG A 23 3.291 14.957 10.348 1.00 0.00 C ATOM 373 CD ARG A 23 4.481 15.730 10.915 1.00 0.00 C ATOM 374 NE ARG A 23 4.114 17.124 11.130 1.00 0.00 N ATOM 375 CZ ARG A 23 3.512 17.509 12.248 1.00 0.00 C ATOM 376 NH1 ARG A 23 3.251 16.635 13.182 1.00 0.00 N ATOM 377 NH2 ARG A 23 3.180 18.760 12.412 1.00 0.00 N ATOM 0 H ARG A 23 1.723 12.097 10.471 1.00 0.00 H new ATOM 0 HA ARG A 23 1.696 13.595 8.813 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.641 13.453 9.589 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.095 14.596 8.378 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.549 15.650 9.952 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.804 14.386 11.139 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.802 15.281 11.855 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.325 15.670 10.228 1.00 0.00 H new ATOM 0 HE ARG A 23 4.323 17.815 10.409 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.510 15.657 13.052 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.788 16.930 14.042 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.383 19.442 11.681 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.717 19.056 13.271 1.00 0.00 H new ATOM 391 N HIS A 24 2.996 11.174 7.376 1.00 0.00 N ATOM 392 CA HIS A 24 3.278 10.528 6.108 1.00 0.00 C ATOM 393 C HIS A 24 2.067 9.750 5.617 1.00 0.00 C ATOM 394 O HIS A 24 1.205 9.357 6.404 1.00 0.00 O ATOM 395 CB HIS A 24 4.459 9.567 6.270 1.00 0.00 C ATOM 396 CG HIS A 24 5.552 10.236 7.059 1.00 0.00 C ATOM 397 ND1 HIS A 24 5.660 11.615 7.157 1.00 0.00 N ATOM 398 CD2 HIS A 24 6.588 9.725 7.802 1.00 0.00 C ATOM 399 CE1 HIS A 24 6.725 11.883 7.934 1.00 0.00 C ATOM 400 NE2 HIS A 24 7.327 10.767 8.354 1.00 0.00 N ATOM 0 H HIS A 24 2.851 10.535 8.158 1.00 0.00 H new ATOM 0 HA HIS A 24 3.522 11.299 5.378 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.134 8.659 6.778 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.834 9.268 5.291 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.797 8.674 7.937 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.054 12.880 8.188 1.00 0.00 H new ATOM 0 HE2 HIS A 24 8.151 10.694 8.951 1.00 0.00 H new ATOM 409 N LEU A 25 2.024 9.508 4.315 1.00 0.00 N ATOM 410 CA LEU A 25 0.932 8.749 3.727 1.00 0.00 C ATOM 411 C LEU A 25 1.452 7.396 3.296 1.00 0.00 C ATOM 412 O LEU A 25 2.482 7.309 2.633 1.00 0.00 O ATOM 413 CB LEU A 25 0.362 9.471 2.508 1.00 0.00 C ATOM 414 CG LEU A 25 -0.796 10.373 2.942 1.00 0.00 C ATOM 415 CD1 LEU A 25 -1.980 9.509 3.381 1.00 0.00 C ATOM 416 CD2 LEU A 25 -0.344 11.255 4.109 1.00 0.00 C ATOM 0 H LEU A 25 2.729 9.825 3.649 1.00 0.00 H new ATOM 0 HA LEU A 25 0.142 8.639 4.470 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.139 10.065 2.028 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.015 8.746 1.772 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.099 11.004 2.106 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.804 10.152 3.690 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.301 8.882 2.549 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.679 8.877 4.217 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -1.168 11.898 4.419 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.041 10.625 4.945 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.499 11.871 3.795 1.00 0.00 H new ATOM 428 N ARG A 26 1.028 6.417 3.770 1.00 0.00 N ATOM 429 CA ARG A 26 1.464 5.081 3.419 1.00 0.00 C ATOM 430 C ARG A 26 0.552 4.473 2.366 1.00 0.00 C ATOM 431 O ARG A 26 -0.658 4.356 2.564 1.00 0.00 O ATOM 432 CB ARG A 26 1.471 4.196 4.668 1.00 0.00 C ATOM 433 CG ARG A 26 2.779 3.402 4.751 1.00 0.00 C ATOM 434 CD ARG A 26 2.999 2.934 6.191 1.00 0.00 C ATOM 435 NE ARG A 26 1.770 2.374 6.738 1.00 0.00 N ATOM 436 CZ ARG A 26 1.325 1.184 6.351 1.00 0.00 C ATOM 437 NH1 ARG A 26 1.978 0.504 5.448 1.00 0.00 N ATOM 438 NH2 ARG A 26 0.232 0.696 6.870 1.00 0.00 N ATOM 0 H ARG A 26 0.301 6.425 4.485 1.00 0.00 H new ATOM 0 HA ARG A 26 2.472 5.144 3.008 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.355 4.813 5.559 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.623 3.511 4.641 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.740 2.544 4.080 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.615 4.022 4.427 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.791 2.186 6.220 1.00 0.00 H new ATOM 0 HD3 ARG A 26 3.329 3.771 6.806 1.00 0.00 H new ATOM 0 HE ARG A 26 1.242 2.905 7.430 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.831 0.887 5.039 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.636 -0.410 5.151 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.281 1.228 7.573 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.110 -0.218 6.573 1.00 0.00 H new ATOM 452 N ILE A 27 0.874 4.007 1.161 1.00 0.00 N ATOM 453 CA ILE A 27 0.123 3.398 0.077 1.00 0.00 C ATOM 454 C ILE A 27 0.464 1.916 -0.006 1.00 0.00 C ATOM 455 O ILE A 27 1.515 1.483 0.466 1.00 0.00 O ATOM 456 CB ILE A 27 0.449 4.094 -1.253 1.00 0.00 C ATOM 457 CG1 ILE A 27 -0.626 5.138 -1.557 1.00 0.00 C ATOM 458 CG2 ILE A 27 0.485 3.071 -2.394 1.00 0.00 C ATOM 459 CD1 ILE A 27 -0.582 6.243 -0.501 1.00 0.00 C ATOM 0 H ILE A 27 1.853 4.064 0.882 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.944 3.511 0.272 1.00 0.00 H new ATOM 0 HB ILE A 27 1.425 4.573 -1.168 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.465 5.562 -2.548 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.610 4.669 -1.566 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.717 3.578 -3.330 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.250 2.322 -2.188 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.486 2.584 -2.477 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.349 6.986 -0.720 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.764 5.813 0.484 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.398 6.719 -0.513 1.00 0.00 H new ATOM 471 N TYR A 28 -0.390 1.067 -0.777 1.00 0.00 N ATOM 472 CA TYR A 28 -0.177 -0.365 -0.906 1.00 0.00 C ATOM 473 C TYR A 28 0.034 -0.751 -2.366 1.00 0.00 C ATOM 474 O TYR A 28 -0.332 -0.002 -3.273 1.00 0.00 O ATOM 475 CB TYR A 28 -1.376 -1.115 -0.336 1.00 0.00 C ATOM 476 CG TYR A 28 -1.339 -1.043 1.173 1.00 0.00 C ATOM 477 CD1 TYR A 28 -0.361 -1.750 1.882 1.00 0.00 C ATOM 478 CD2 TYR A 28 -2.281 -0.271 1.864 1.00 0.00 C ATOM 479 CE1 TYR A 28 -0.327 -1.688 3.279 1.00 0.00 C ATOM 480 CE2 TYR A 28 -2.247 -0.209 3.261 1.00 0.00 C ATOM 481 CZ TYR A 28 -1.269 -0.919 3.969 1.00 0.00 C ATOM 482 OH TYR A 28 -1.237 -0.860 5.346 1.00 0.00 O ATOM 0 H TYR A 28 -1.204 1.409 -1.287 1.00 0.00 H new ATOM 0 HA TYR A 28 0.719 -0.636 -0.348 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.303 -0.680 -0.710 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.358 -2.155 -0.662 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.368 -2.344 1.350 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.034 0.277 1.318 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.428 -2.235 3.825 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.974 0.386 3.793 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.879 -1.700 5.701 1.00 0.00 H new ATOM 492 N ASN A 29 0.593 -1.835 -2.417 1.00 0.00 N ATOM 493 CA ASN A 29 0.857 -2.298 -3.777 1.00 0.00 C ATOM 494 C ASN A 29 -0.336 -3.069 -4.332 1.00 0.00 C ATOM 495 O ASN A 29 -0.246 -3.691 -5.390 1.00 0.00 O ATOM 496 CB ASN A 29 2.098 -3.192 -3.791 1.00 0.00 C ATOM 497 CG ASN A 29 3.338 -2.356 -4.094 1.00 0.00 C ATOM 498 OD1 ASN A 29 4.346 -2.375 -3.265 1.00 0.00 O flip ATOM 499 ND2 ASN A 29 3.390 -1.667 -5.112 1.00 0.00 N flip ATOM 0 H ASN A 29 0.884 -2.429 -1.641 1.00 0.00 H new ATOM 0 HA ASN A 29 1.028 -1.425 -4.407 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.210 -3.688 -2.827 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.984 -3.975 -4.541 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.602 -1.653 -5.759 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.221 -1.110 -5.309 1.00 0.00 H new ATOM 506 N MET A 30 -1.452 -3.024 -3.614 1.00 0.00 N ATOM 507 CA MET A 30 -2.652 -3.724 -4.053 1.00 0.00 C ATOM 508 C MET A 30 -3.882 -3.195 -3.323 1.00 0.00 C ATOM 509 O MET A 30 -3.826 -2.875 -2.135 1.00 0.00 O ATOM 510 CB MET A 30 -2.510 -5.225 -3.794 1.00 0.00 C ATOM 511 CG MET A 30 -2.348 -5.963 -5.125 1.00 0.00 C ATOM 512 SD MET A 30 -2.384 -7.748 -4.831 1.00 0.00 S ATOM 513 CE MET A 30 -1.023 -7.806 -3.640 1.00 0.00 C ATOM 0 H MET A 30 -1.551 -2.516 -2.735 1.00 0.00 H new ATOM 0 HA MET A 30 -2.776 -3.551 -5.122 1.00 0.00 H new ATOM 0 HB2 MET A 30 -1.648 -5.414 -3.155 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.387 -5.597 -3.265 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.147 -5.680 -5.810 1.00 0.00 H new ATOM 0 HG3 MET A 30 -1.408 -5.680 -5.598 1.00 0.00 H new ATOM 0 HE1 MET A 30 -0.517 -8.769 -3.712 1.00 0.00 H new ATOM 0 HE2 MET A 30 -0.315 -7.007 -3.858 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.416 -7.678 -2.632 1.00 0.00 H new ATOM 523 N CYS A 31 -4.990 -3.105 -4.047 1.00 0.00 N ATOM 524 CA CYS A 31 -6.236 -2.615 -3.470 1.00 0.00 C ATOM 525 C CYS A 31 -6.731 -3.554 -2.375 1.00 0.00 C ATOM 526 O CYS A 31 -6.091 -4.557 -2.062 1.00 0.00 O ATOM 527 CB CYS A 31 -7.303 -2.499 -4.558 1.00 0.00 C ATOM 528 SG CYS A 31 -6.540 -1.929 -6.096 1.00 0.00 S ATOM 0 H CYS A 31 -5.052 -3.364 -5.032 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.048 -1.634 -3.034 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.784 -3.465 -4.715 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.081 -1.802 -4.246 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.448 -1.833 -7.021 1.00 0.00 H new ATOM 533 N LYS A 32 -7.880 -3.215 -1.801 1.00 0.00 N ATOM 534 CA LYS A 32 -8.471 -4.024 -0.740 1.00 0.00 C ATOM 535 C LYS A 32 -8.878 -5.398 -1.268 1.00 0.00 C ATOM 536 O LYS A 32 -8.674 -6.414 -0.605 1.00 0.00 O ATOM 537 CB LYS A 32 -9.702 -3.310 -0.180 1.00 0.00 C ATOM 538 CG LYS A 32 -9.638 -3.294 1.348 1.00 0.00 C ATOM 539 CD LYS A 32 -11.024 -2.970 1.916 1.00 0.00 C ATOM 540 CE LYS A 32 -11.553 -4.175 2.695 1.00 0.00 C ATOM 541 NZ LYS A 32 -11.614 -5.361 1.796 1.00 0.00 N ATOM 0 H LYS A 32 -8.420 -2.387 -2.052 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.729 -4.159 0.047 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.748 -2.290 -0.562 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.609 -3.816 -0.510 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.299 -4.262 1.718 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.913 -2.552 1.684 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.966 -2.099 2.569 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.710 -2.717 1.107 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.905 -4.384 3.546 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.544 -3.957 3.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.364 -6.005 2.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.821 -5.050 0.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -10.700 -5.857 1.814 1.00 0.00 H new ATOM 555 N THR A 33 -9.459 -5.417 -2.461 1.00 0.00 N ATOM 556 CA THR A 33 -9.898 -6.666 -3.071 1.00 0.00 C ATOM 557 C THR A 33 -8.703 -7.558 -3.381 1.00 0.00 C ATOM 558 O THR A 33 -8.582 -8.662 -2.847 1.00 0.00 O ATOM 559 CB THR A 33 -10.674 -6.374 -4.358 1.00 0.00 C ATOM 560 OG1 THR A 33 -12.027 -6.081 -4.035 1.00 0.00 O ATOM 561 CG2 THR A 33 -10.619 -7.593 -5.276 1.00 0.00 C ATOM 0 H THR A 33 -9.637 -4.585 -3.024 1.00 0.00 H new ATOM 0 HA THR A 33 -10.549 -7.185 -2.368 1.00 0.00 H new ATOM 0 HB THR A 33 -10.228 -5.520 -4.867 1.00 0.00 H new ATOM 0 HG1 THR A 33 -12.526 -5.892 -4.857 1.00 0.00 H new ATOM 0 HG21 THR A 33 -11.172 -7.384 -6.192 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.581 -7.817 -5.522 1.00 0.00 H new ATOM 0 HG23 THR A 33 -11.065 -8.450 -4.771 1.00 0.00 H new ATOM 569 N CYS A 34 -7.819 -7.072 -4.243 1.00 0.00 N ATOM 570 CA CYS A 34 -6.630 -7.828 -4.615 1.00 0.00 C ATOM 571 C CYS A 34 -5.777 -8.107 -3.384 1.00 0.00 C ATOM 572 O CYS A 34 -5.070 -9.113 -3.322 1.00 0.00 O ATOM 573 CB CYS A 34 -5.811 -7.048 -5.639 1.00 0.00 C ATOM 574 SG CYS A 34 -5.735 -5.309 -5.148 1.00 0.00 S ATOM 0 H CYS A 34 -7.902 -6.162 -4.696 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.944 -8.775 -5.054 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.805 -7.462 -5.708 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.262 -7.139 -6.627 1.00 0.00 H new ATOM 0 HG CYS A 34 -6.269 -4.572 -6.076 1.00 0.00 H new ATOM 579 N PHE A 35 -5.860 -7.215 -2.403 1.00 0.00 N ATOM 580 CA PHE A 35 -5.100 -7.384 -1.173 1.00 0.00 C ATOM 581 C PHE A 35 -5.515 -8.691 -0.521 1.00 0.00 C ATOM 582 O PHE A 35 -4.679 -9.487 -0.094 1.00 0.00 O ATOM 583 CB PHE A 35 -5.374 -6.221 -0.219 1.00 0.00 C ATOM 584 CG PHE A 35 -5.049 -6.643 1.195 1.00 0.00 C ATOM 585 CD1 PHE A 35 -3.828 -7.268 1.477 1.00 0.00 C ATOM 586 CD2 PHE A 35 -5.972 -6.412 2.223 1.00 0.00 C ATOM 587 CE1 PHE A 35 -3.530 -7.660 2.787 1.00 0.00 C ATOM 588 CE2 PHE A 35 -5.672 -6.805 3.533 1.00 0.00 C ATOM 589 CZ PHE A 35 -4.451 -7.429 3.815 1.00 0.00 C ATOM 0 H PHE A 35 -6.440 -6.376 -2.435 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.034 -7.401 -1.401 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.772 -5.357 -0.500 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.419 -5.918 -0.289 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.117 -7.447 0.684 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.914 -5.931 2.005 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.588 -8.141 3.005 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -6.383 -6.627 4.326 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.220 -7.732 4.826 1.00 0.00 H new ATOM 599 N ASN A 36 -6.823 -8.907 -0.480 1.00 0.00 N ATOM 600 CA ASN A 36 -7.375 -10.124 0.083 1.00 0.00 C ATOM 601 C ASN A 36 -6.977 -11.301 -0.787 1.00 0.00 C ATOM 602 O ASN A 36 -6.630 -12.375 -0.294 1.00 0.00 O ATOM 603 CB ASN A 36 -8.896 -10.021 0.138 1.00 0.00 C ATOM 604 CG ASN A 36 -9.311 -9.060 1.245 1.00 0.00 C ATOM 605 OD1 ASN A 36 -9.967 -9.462 2.206 1.00 0.00 O ATOM 606 ND2 ASN A 36 -8.962 -7.804 1.168 1.00 0.00 N ATOM 0 H ASN A 36 -7.520 -8.251 -0.832 1.00 0.00 H new ATOM 0 HA ASN A 36 -6.989 -10.267 1.092 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.281 -9.673 -0.821 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -9.330 -11.005 0.317 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -9.233 -7.153 1.905 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.418 -7.474 0.371 1.00 0.00 H new ATOM 613 N ASN A 37 -7.022 -11.075 -2.093 1.00 0.00 N ATOM 614 CA ASN A 37 -6.654 -12.103 -3.053 1.00 0.00 C ATOM 615 C ASN A 37 -5.175 -12.413 -2.921 1.00 0.00 C ATOM 616 O ASN A 37 -4.752 -13.563 -3.040 1.00 0.00 O ATOM 617 CB ASN A 37 -6.964 -11.633 -4.473 1.00 0.00 C ATOM 618 CG ASN A 37 -7.652 -12.749 -5.252 1.00 0.00 C ATOM 619 OD1 ASN A 37 -8.421 -13.523 -4.682 1.00 0.00 O ATOM 620 ND2 ASN A 37 -7.420 -12.881 -6.530 1.00 0.00 N ATOM 0 H ASN A 37 -7.309 -10.190 -2.510 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.232 -13.005 -2.850 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.604 -10.752 -4.442 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -6.043 -11.340 -4.977 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.876 -13.626 -7.057 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.783 -12.239 -7.002 1.00 0.00 H new ATOM 627 N SER A 38 -4.395 -11.375 -2.649 1.00 0.00 N ATOM 628 CA SER A 38 -2.963 -11.545 -2.474 1.00 0.00 C ATOM 629 C SER A 38 -2.733 -12.588 -1.401 1.00 0.00 C ATOM 630 O SER A 38 -1.756 -13.337 -1.437 1.00 0.00 O ATOM 631 CB SER A 38 -2.314 -10.227 -2.061 1.00 0.00 C ATOM 632 OG SER A 38 -2.580 -9.982 -0.686 1.00 0.00 O ATOM 0 H SER A 38 -4.728 -10.416 -2.546 1.00 0.00 H new ATOM 0 HA SER A 38 -2.515 -11.865 -3.415 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.238 -10.268 -2.233 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.703 -9.411 -2.669 1.00 0.00 H new ATOM 0 HG SER A 38 -3.531 -9.778 -0.568 1.00 0.00 H new ATOM 638 N ILE A 39 -3.670 -12.654 -0.465 1.00 0.00 N ATOM 639 CA ILE A 39 -3.591 -13.638 0.595 1.00 0.00 C ATOM 640 C ILE A 39 -3.751 -15.007 -0.031 1.00 0.00 C ATOM 641 O ILE A 39 -3.219 -16.003 0.448 1.00 0.00 O ATOM 642 CB ILE A 39 -4.685 -13.399 1.635 1.00 0.00 C ATOM 643 CG1 ILE A 39 -4.800 -11.900 1.905 1.00 0.00 C ATOM 644 CG2 ILE A 39 -4.326 -14.123 2.934 1.00 0.00 C ATOM 645 CD1 ILE A 39 -5.808 -11.656 3.030 1.00 0.00 C ATOM 0 H ILE A 39 -4.485 -12.042 -0.421 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.630 -13.563 1.105 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.635 -13.781 1.260 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.827 -11.494 2.181 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.117 -11.381 1.000 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.107 -13.951 3.674 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.237 -15.192 2.742 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.378 -13.742 3.313 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.888 -10.586 3.221 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.782 -12.046 2.736 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.472 -12.162 3.935 1.00 0.00 H new ATOM 657 N LYS A 40 -4.482 -15.026 -1.135 1.00 0.00 N ATOM 658 CA LYS A 40 -4.701 -16.258 -1.870 1.00 0.00 C ATOM 659 C LYS A 40 -3.466 -16.573 -2.698 1.00 0.00 C ATOM 660 O LYS A 40 -2.737 -17.529 -2.430 1.00 0.00 O ATOM 661 CB LYS A 40 -5.913 -16.111 -2.791 1.00 0.00 C ATOM 662 CG LYS A 40 -6.996 -17.114 -2.383 1.00 0.00 C ATOM 663 CD LYS A 40 -6.641 -18.505 -2.921 1.00 0.00 C ATOM 664 CE LYS A 40 -7.734 -18.976 -3.883 1.00 0.00 C ATOM 665 NZ LYS A 40 -7.832 -18.026 -5.027 1.00 0.00 N ATOM 0 H LYS A 40 -4.931 -14.204 -1.539 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.889 -17.069 -1.166 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.304 -15.095 -2.734 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.618 -16.281 -3.826 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.086 -17.145 -1.297 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.963 -16.798 -2.774 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.680 -18.474 -3.434 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.539 -19.210 -2.096 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.506 -19.978 -4.247 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.690 -19.036 -3.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.147 -18.537 -5.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.517 -17.278 -4.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.900 -17.600 -5.205 1.00 0.00 H new ATOM 679 N SER A 41 -3.251 -15.742 -3.708 1.00 0.00 N ATOM 680 CA SER A 41 -2.114 -15.895 -4.599 1.00 0.00 C ATOM 681 C SER A 41 -0.809 -15.610 -3.865 1.00 0.00 C ATOM 682 O SER A 41 0.122 -16.416 -3.886 1.00 0.00 O ATOM 683 CB SER A 41 -2.249 -14.941 -5.784 1.00 0.00 C ATOM 684 OG SER A 41 -3.221 -15.450 -6.689 1.00 0.00 O ATOM 0 H SER A 41 -3.855 -14.950 -3.930 1.00 0.00 H new ATOM 0 HA SER A 41 -2.097 -16.924 -4.957 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.542 -13.950 -5.437 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.289 -14.831 -6.288 1.00 0.00 H new ATOM 0 HG SER A 41 -3.311 -14.839 -7.450 1.00 0.00 H new ATOM 690 N GLY A 42 -0.753 -14.446 -3.226 1.00 0.00 N ATOM 691 CA GLY A 42 0.440 -14.039 -2.491 1.00 0.00 C ATOM 692 C GLY A 42 0.675 -14.950 -1.299 1.00 0.00 C ATOM 693 O GLY A 42 1.770 -15.481 -1.114 1.00 0.00 O ATOM 0 H GLY A 42 -1.516 -13.770 -3.202 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.307 -14.066 -3.152 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.330 -13.009 -2.151 1.00 0.00 H new ATOM 697 N ASP A 43 -0.368 -15.130 -0.504 1.00 0.00 N ATOM 698 CA ASP A 43 -0.286 -15.987 0.673 1.00 0.00 C ATOM 699 C ASP A 43 0.846 -15.552 1.596 1.00 0.00 C ATOM 700 O ASP A 43 0.611 -15.127 2.727 1.00 0.00 O ATOM 701 CB ASP A 43 -0.059 -17.432 0.231 1.00 0.00 C ATOM 702 CG ASP A 43 -0.076 -18.363 1.438 1.00 0.00 C ATOM 703 OD1 ASP A 43 0.190 -17.890 2.532 1.00 0.00 O ATOM 704 OD2 ASP A 43 -0.356 -19.536 1.253 1.00 0.00 O ATOM 0 H ASP A 43 -1.280 -14.696 -0.650 1.00 0.00 H new ATOM 0 HA ASP A 43 -1.223 -15.906 1.224 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.833 -17.729 -0.477 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.896 -17.515 -0.288 1.00 0.00 H new ATOM 756 N HIS A 47 3.895 -8.469 0.227 1.00 0.00 N ATOM 757 CA HIS A 47 4.087 -7.423 -0.768 1.00 0.00 C ATOM 758 C HIS A 47 4.739 -6.193 -0.144 1.00 0.00 C ATOM 759 O HIS A 47 5.471 -6.307 0.839 1.00 0.00 O ATOM 760 CB HIS A 47 2.753 -7.075 -1.411 1.00 0.00 C ATOM 761 CG HIS A 47 1.643 -7.624 -0.557 1.00 0.00 C ATOM 762 ND1 HIS A 47 1.482 -7.258 0.771 1.00 0.00 N ATOM 763 CD2 HIS A 47 0.639 -8.521 -0.822 1.00 0.00 C ATOM 764 CE1 HIS A 47 0.419 -7.929 1.250 1.00 0.00 C ATOM 765 NE2 HIS A 47 -0.132 -8.713 0.321 1.00 0.00 N ATOM 0 HA HIS A 47 4.760 -7.790 -1.543 1.00 0.00 H new ATOM 0 HB2 HIS A 47 2.653 -5.994 -1.510 1.00 0.00 H new ATOM 0 HB3 HIS A 47 2.698 -7.494 -2.416 1.00 0.00 H new ATOM 0 HD2 HIS A 47 0.472 -9.005 -1.773 1.00 0.00 H new ATOM 0 HE1 HIS A 47 0.056 -7.844 2.263 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -0.944 -9.322 0.426 1.00 0.00 H new ATOM 774 N GLY A 48 4.509 -5.024 -0.733 1.00 0.00 N ATOM 775 CA GLY A 48 5.128 -3.805 -0.226 1.00 0.00 C ATOM 776 C GLY A 48 4.152 -2.640 -0.179 1.00 0.00 C ATOM 777 O GLY A 48 3.018 -2.736 -0.646 1.00 0.00 O ATOM 0 H GLY A 48 3.909 -4.895 -1.548 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.520 -3.988 0.774 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.976 -3.541 -0.858 1.00 0.00 H new ATOM 781 N HIS A 49 4.619 -1.535 0.386 1.00 0.00 N ATOM 782 CA HIS A 49 3.803 -0.333 0.500 1.00 0.00 C ATOM 783 C HIS A 49 4.654 0.905 0.230 1.00 0.00 C ATOM 784 O HIS A 49 5.881 0.856 0.301 1.00 0.00 O ATOM 785 CB HIS A 49 3.185 -0.242 1.896 1.00 0.00 C ATOM 786 CG HIS A 49 4.208 -0.642 2.923 1.00 0.00 C ATOM 787 ND1 HIS A 49 4.939 -1.815 2.821 1.00 0.00 N ATOM 788 CD2 HIS A 49 4.638 -0.031 4.074 1.00 0.00 C ATOM 789 CE1 HIS A 49 5.763 -1.874 3.883 1.00 0.00 C ATOM 790 NE2 HIS A 49 5.620 -0.811 4.680 1.00 0.00 N ATOM 0 H HIS A 49 5.559 -1.446 0.773 1.00 0.00 H new ATOM 0 HA HIS A 49 3.002 -0.384 -0.238 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.840 0.774 2.087 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.313 -0.893 1.963 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.271 0.911 4.452 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.455 -2.682 4.069 1.00 0.00 H new ATOM 0 HE2 HIS A 49 6.122 -0.613 5.546 1.00 0.00 H new ATOM 799 N VAL A 50 3.991 2.011 -0.086 1.00 0.00 N ATOM 800 CA VAL A 50 4.692 3.257 -0.369 1.00 0.00 C ATOM 801 C VAL A 50 4.373 4.301 0.699 1.00 0.00 C ATOM 802 O VAL A 50 3.207 4.531 1.021 1.00 0.00 O ATOM 803 CB VAL A 50 4.274 3.769 -1.754 1.00 0.00 C ATOM 804 CG1 VAL A 50 4.161 5.295 -1.745 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.321 3.347 -2.786 1.00 0.00 C ATOM 0 H VAL A 50 2.975 2.071 -0.152 1.00 0.00 H new ATOM 0 HA VAL A 50 5.767 3.076 -0.359 1.00 0.00 H new ATOM 0 HB VAL A 50 3.304 3.343 -2.011 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.864 5.644 -2.734 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.413 5.600 -1.013 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.125 5.730 -1.482 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.027 3.709 -3.771 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.288 3.771 -2.517 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.394 2.260 -2.806 1.00 0.00 H new ATOM 815 N ASP A 51 5.410 4.937 1.241 1.00 0.00 N ATOM 816 CA ASP A 51 5.204 5.956 2.260 1.00 0.00 C ATOM 817 C ASP A 51 5.612 7.323 1.735 1.00 0.00 C ATOM 818 O ASP A 51 6.722 7.503 1.235 1.00 0.00 O ATOM 819 CB ASP A 51 6.009 5.640 3.523 1.00 0.00 C ATOM 820 CG ASP A 51 5.823 4.178 3.910 1.00 0.00 C ATOM 821 OD1 ASP A 51 5.818 3.345 3.018 1.00 0.00 O ATOM 822 OD2 ASP A 51 5.691 3.910 5.093 1.00 0.00 O ATOM 0 H ASP A 51 6.385 4.767 0.995 1.00 0.00 H new ATOM 0 HA ASP A 51 4.143 5.964 2.510 1.00 0.00 H new ATOM 0 HB2 ASP A 51 7.065 5.847 3.352 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.686 6.285 4.340 1.00 0.00 H new ATOM 827 N TRP A 52 4.710 8.285 1.857 1.00 0.00 N ATOM 828 CA TRP A 52 4.986 9.635 1.397 1.00 0.00 C ATOM 829 C TRP A 52 5.142 10.565 2.589 1.00 0.00 C ATOM 830 O TRP A 52 4.359 10.507 3.532 1.00 0.00 O ATOM 831 CB TRP A 52 3.839 10.131 0.511 1.00 0.00 C ATOM 832 CG TRP A 52 4.382 10.605 -0.799 1.00 0.00 C ATOM 833 CD1 TRP A 52 5.253 11.628 -0.955 1.00 0.00 C ATOM 834 CD2 TRP A 52 4.107 10.093 -2.133 1.00 0.00 C ATOM 835 NE1 TRP A 52 5.529 11.778 -2.302 1.00 0.00 N ATOM 836 CE2 TRP A 52 4.846 10.854 -3.069 1.00 0.00 C ATOM 837 CE3 TRP A 52 3.295 9.053 -2.618 1.00 0.00 C ATOM 838 CZ2 TRP A 52 4.782 10.593 -4.437 1.00 0.00 C ATOM 839 CZ3 TRP A 52 3.228 8.786 -3.995 1.00 0.00 C ATOM 840 CH2 TRP A 52 3.970 9.555 -4.903 1.00 0.00 C ATOM 0 H TRP A 52 3.786 8.156 2.269 1.00 0.00 H new ATOM 0 HA TRP A 52 5.910 9.628 0.819 1.00 0.00 H new ATOM 0 HB2 TRP A 52 3.119 9.329 0.348 1.00 0.00 H new ATOM 0 HB3 TRP A 52 3.306 10.941 1.009 1.00 0.00 H new ATOM 0 HD1 TRP A 52 5.665 12.229 -0.158 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.159 12.484 -2.682 1.00 0.00 H new ATOM 0 HE3 TRP A 52 2.719 8.455 -1.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 5.356 11.189 -5.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 2.602 7.984 -4.357 1.00 0.00 H new ATOM 0 HH2 TRP A 52 3.914 9.346 -5.961 1.00 0.00 H new ATOM 851 N LEU A 53 6.149 11.426 2.540 1.00 0.00 N ATOM 852 CA LEU A 53 6.380 12.364 3.627 1.00 0.00 C ATOM 853 C LEU A 53 6.015 13.768 3.175 1.00 0.00 C ATOM 854 O LEU A 53 5.945 14.043 1.977 1.00 0.00 O ATOM 855 CB LEU A 53 7.847 12.329 4.064 1.00 0.00 C ATOM 856 CG LEU A 53 8.249 10.896 4.418 1.00 0.00 C ATOM 857 CD1 LEU A 53 8.752 10.176 3.164 1.00 0.00 C ATOM 858 CD2 LEU A 53 9.364 10.929 5.463 1.00 0.00 C ATOM 0 H LEU A 53 6.812 11.494 1.768 1.00 0.00 H new ATOM 0 HA LEU A 53 5.756 12.078 4.474 1.00 0.00 H new ATOM 0 HB2 LEU A 53 8.483 12.708 3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 53 7.995 12.981 4.925 1.00 0.00 H new ATOM 0 HG LEU A 53 7.384 10.365 4.817 1.00 0.00 H new ATOM 0 HD11 LEU A 53 9.037 9.156 3.420 1.00 0.00 H new ATOM 0 HD12 LEU A 53 7.961 10.154 2.415 1.00 0.00 H new ATOM 0 HD13 LEU A 53 9.617 10.705 2.763 1.00 0.00 H new ATOM 0 HD21 LEU A 53 9.654 9.910 5.718 1.00 0.00 H new ATOM 0 HD22 LEU A 53 10.226 11.461 5.059 1.00 0.00 H new ATOM 0 HD23 LEU A 53 9.009 11.440 6.358 1.00 0.00 H new ATOM 870 N MET A 54 5.781 14.655 4.130 1.00 0.00 N ATOM 871 CA MET A 54 5.423 16.020 3.800 1.00 0.00 C ATOM 872 C MET A 54 6.643 16.752 3.266 1.00 0.00 C ATOM 873 O MET A 54 6.812 17.951 3.490 1.00 0.00 O ATOM 874 CB MET A 54 4.874 16.735 5.039 1.00 0.00 C ATOM 875 CG MET A 54 6.024 17.133 5.968 1.00 0.00 C ATOM 876 SD MET A 54 6.293 18.920 5.860 1.00 0.00 S ATOM 877 CE MET A 54 7.489 19.057 7.210 1.00 0.00 C ATOM 0 H MET A 54 5.832 14.455 5.129 1.00 0.00 H new ATOM 0 HA MET A 54 4.649 16.013 3.033 1.00 0.00 H new ATOM 0 HB2 MET A 54 4.315 17.621 4.739 1.00 0.00 H new ATOM 0 HB3 MET A 54 4.179 16.083 5.567 1.00 0.00 H new ATOM 0 HG2 MET A 54 5.791 16.851 6.995 1.00 0.00 H new ATOM 0 HG3 MET A 54 6.933 16.600 5.689 1.00 0.00 H new ATOM 0 HE1 MET A 54 7.796 20.097 7.320 1.00 0.00 H new ATOM 0 HE2 MET A 54 7.032 18.713 8.138 1.00 0.00 H new ATOM 0 HE3 MET A 54 8.362 18.443 6.987 1.00 0.00 H new ATOM 887 N TYR A 55 7.499 16.013 2.564 1.00 0.00 N ATOM 888 CA TYR A 55 8.710 16.599 2.012 1.00 0.00 C ATOM 889 C TYR A 55 9.444 15.609 1.105 1.00 0.00 C ATOM 890 O TYR A 55 10.088 16.007 0.135 1.00 0.00 O ATOM 891 CB TYR A 55 9.633 17.023 3.159 1.00 0.00 C ATOM 892 CG TYR A 55 9.906 18.505 3.075 1.00 0.00 C ATOM 893 CD1 TYR A 55 10.864 18.994 2.179 1.00 0.00 C ATOM 894 CD2 TYR A 55 9.198 19.389 3.895 1.00 0.00 C ATOM 895 CE1 TYR A 55 11.112 20.369 2.103 1.00 0.00 C ATOM 896 CE2 TYR A 55 9.446 20.765 3.821 1.00 0.00 C ATOM 897 CZ TYR A 55 10.404 21.256 2.925 1.00 0.00 C ATOM 898 OH TYR A 55 10.648 22.612 2.850 1.00 0.00 O ATOM 0 H TYR A 55 7.376 15.020 2.368 1.00 0.00 H new ATOM 0 HA TYR A 55 8.431 17.465 1.412 1.00 0.00 H new ATOM 0 HB2 TYR A 55 9.172 16.783 4.117 1.00 0.00 H new ATOM 0 HB3 TYR A 55 10.570 16.468 3.108 1.00 0.00 H new ATOM 0 HD1 TYR A 55 11.411 18.310 1.547 1.00 0.00 H new ATOM 0 HD2 TYR A 55 8.459 19.010 4.586 1.00 0.00 H new ATOM 0 HE1 TYR A 55 11.850 20.747 1.410 1.00 0.00 H new ATOM 0 HE2 TYR A 55 8.899 21.447 4.455 1.00 0.00 H new ATOM 0 HH TYR A 55 10.071 23.084 3.486 1.00 0.00 H new ATOM 908 N THR A 56 9.358 14.322 1.436 1.00 0.00 N ATOM 909 CA THR A 56 10.035 13.294 0.649 1.00 0.00 C ATOM 910 C THR A 56 9.166 12.045 0.510 1.00 0.00 C ATOM 911 O THR A 56 8.214 11.849 1.263 1.00 0.00 O ATOM 912 CB THR A 56 11.362 12.921 1.313 1.00 0.00 C ATOM 913 OG1 THR A 56 11.813 14.008 2.108 1.00 0.00 O ATOM 914 CG2 THR A 56 12.405 12.607 0.237 1.00 0.00 C ATOM 0 H THR A 56 8.832 13.969 2.235 1.00 0.00 H new ATOM 0 HA THR A 56 10.221 13.698 -0.346 1.00 0.00 H new ATOM 0 HB THR A 56 11.218 12.043 1.943 1.00 0.00 H new ATOM 0 HG1 THR A 56 12.662 13.770 2.535 1.00 0.00 H new ATOM 0 HG21 THR A 56 13.349 12.342 0.712 1.00 0.00 H new ATOM 0 HG22 THR A 56 12.059 11.773 -0.373 1.00 0.00 H new ATOM 0 HG23 THR A 56 12.551 13.483 -0.395 1.00 0.00 H new ATOM 922 N ASP A 57 9.504 11.203 -0.463 1.00 0.00 N ATOM 923 CA ASP A 57 8.755 9.973 -0.691 1.00 0.00 C ATOM 924 C ASP A 57 9.590 8.765 -0.275 1.00 0.00 C ATOM 925 O ASP A 57 10.813 8.767 -0.423 1.00 0.00 O ATOM 926 CB ASP A 57 8.379 9.857 -2.169 1.00 0.00 C ATOM 927 CG ASP A 57 7.230 8.871 -2.340 1.00 0.00 C ATOM 928 OD1 ASP A 57 7.027 8.067 -1.444 1.00 0.00 O ATOM 929 OD2 ASP A 57 6.569 8.932 -3.363 1.00 0.00 O ATOM 0 H ASP A 57 10.286 11.349 -1.101 1.00 0.00 H new ATOM 0 HA ASP A 57 7.845 9.999 -0.091 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.091 10.834 -2.557 1.00 0.00 H new ATOM 0 HB3 ASP A 57 9.242 9.526 -2.747 1.00 0.00 H new ATOM 934 N ALA A 58 8.929 7.738 0.253 1.00 0.00 N ATOM 935 CA ALA A 58 9.630 6.537 0.692 1.00 0.00 C ATOM 936 C ALA A 58 9.023 5.292 0.054 1.00 0.00 C ATOM 937 O ALA A 58 7.864 5.297 -0.360 1.00 0.00 O ATOM 938 CB ALA A 58 9.554 6.417 2.216 1.00 0.00 C ATOM 0 H ALA A 58 7.918 7.714 0.386 1.00 0.00 H new ATOM 0 HA ALA A 58 10.672 6.617 0.382 1.00 0.00 H new ATOM 0 HB1 ALA A 58 10.080 5.518 2.537 1.00 0.00 H new ATOM 0 HB2 ALA A 58 10.018 7.291 2.673 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.510 6.357 2.525 1.00 0.00 H new ATOM 944 N LYS A 59 9.814 4.226 -0.017 1.00 0.00 N ATOM 945 CA LYS A 59 9.344 2.977 -0.602 1.00 0.00 C ATOM 946 C LYS A 59 9.852 1.787 0.197 1.00 0.00 C ATOM 947 O LYS A 59 11.011 1.755 0.611 1.00 0.00 O ATOM 948 CB LYS A 59 9.838 2.850 -2.041 1.00 0.00 C ATOM 949 CG LYS A 59 8.968 3.706 -2.963 1.00 0.00 C ATOM 950 CD LYS A 59 9.857 4.639 -3.788 1.00 0.00 C ATOM 951 CE LYS A 59 10.879 3.814 -4.573 1.00 0.00 C ATOM 952 NZ LYS A 59 11.173 4.491 -5.867 1.00 0.00 N ATOM 0 H LYS A 59 10.776 4.202 0.321 1.00 0.00 H new ATOM 0 HA LYS A 59 8.254 2.986 -0.585 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.878 3.169 -2.108 1.00 0.00 H new ATOM 0 HB3 LYS A 59 9.803 1.807 -2.357 1.00 0.00 H new ATOM 0 HG2 LYS A 59 8.383 3.067 -3.624 1.00 0.00 H new ATOM 0 HG3 LYS A 59 8.260 4.289 -2.374 1.00 0.00 H new ATOM 0 HD2 LYS A 59 9.247 5.228 -4.473 1.00 0.00 H new ATOM 0 HD3 LYS A 59 10.370 5.343 -3.132 1.00 0.00 H new ATOM 0 HE2 LYS A 59 11.795 3.701 -3.993 1.00 0.00 H new ATOM 0 HE3 LYS A 59 10.491 2.812 -4.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 11.868 3.931 -6.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 10.297 4.576 -6.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 11.560 5.439 -5.683 1.00 0.00 H new ATOM 966 N GLU A 60 8.988 0.802 0.395 1.00 0.00 N ATOM 967 CA GLU A 60 9.375 -0.391 1.129 1.00 0.00 C ATOM 968 C GLU A 60 8.765 -1.624 0.477 1.00 0.00 C ATOM 969 O GLU A 60 7.766 -2.163 0.954 1.00 0.00 O ATOM 970 CB GLU A 60 8.919 -0.289 2.587 1.00 0.00 C ATOM 971 CG GLU A 60 7.838 0.785 2.718 1.00 0.00 C ATOM 972 CD GLU A 60 7.498 1.001 4.188 1.00 0.00 C ATOM 973 OE1 GLU A 60 8.229 0.499 5.026 1.00 0.00 O ATOM 974 OE2 GLU A 60 6.510 1.665 4.456 1.00 0.00 O ATOM 0 H GLU A 60 8.024 0.805 0.061 1.00 0.00 H new ATOM 0 HA GLU A 60 10.461 -0.478 1.108 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.532 -1.250 2.925 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.767 -0.044 3.227 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.185 1.719 2.275 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.945 0.484 2.170 1.00 0.00 H new