USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 465 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 65 CYS SG : rot 79:sc= -1.91! USER MOD Set 1.2: A 67 HIS :FLIP no HD1:sc= -0.12 X(o=-12,f=-12) USER MOD Set 1.3: A 68 CYS SG : rot -37:sc= -1.2 USER MOD Set 1.4: A 81 HIS :FLIP no HD1:sc= -6.65! C(o=-13!,f=-12!) USER MOD Set 1.5: A 86 HIS : no HD1:sc= -2.22 X(o=-12,f=-12!) USER MOD Set 2.1: A 64 THR OG1 : rot 23:sc= 0.462 USER MOD Set 2.2: A 71 GLN : amide:sc= 0.856 K(o=1.3,f=-0.4) USER MOD Set 3.1: A 37 CYS SG : rot 114:sc= 0.461 USER MOD Set 3.2: A 40 CYS SG : rot -62:sc= 1.01 USER MOD Set 3.3: A 54 HIS :FLIP no HD1:sc= -0.932 F(o=-0.91,f=0.54) USER MOD Single : A 20 SER OG : rot -30:sc= 0.247 USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0489) USER MOD Single : A 53 LYS NZ :NH3+ -167:sc=-0.000475 (180deg=-0.125) USER MOD Single : A 55 MET CE :methyl -118:sc= -2.24! (180deg=-2.78!) USER MOD Single : A 66 HIS : no HD1:sc= -0.417 X(o=-0.42,f=0.073) USER MOD Single : A 70 LYS NZ :NH3+ -112:sc= -0.382 (180deg=-0.533) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD Single : A 78 MET CE :methyl 157:sc= -0.151 (180deg=-1.17) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 MET CE :methyl 172:sc= -0.996 (180deg=-1.07) USER MOD Single : A 85 ASN : amide:sc= 0.455 X(o=0.46,f=-0.0012) USER MOD ----------------------------------------------------------------- ATOM 262 N SER A 20 -3.736 9.412 -0.019 1.00 0.00 N ATOM 263 CA SER A 20 -4.342 9.384 -1.345 1.00 0.00 C ATOM 264 C SER A 20 -3.752 8.258 -2.188 1.00 0.00 C ATOM 265 O SER A 20 -2.669 7.749 -1.896 1.00 0.00 O ATOM 266 CB SER A 20 -4.136 10.726 -2.050 1.00 0.00 C ATOM 267 OG SER A 20 -2.788 11.153 -1.951 1.00 0.00 O ATOM 0 HA SER A 20 -5.410 9.204 -1.226 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.416 10.636 -3.100 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.792 11.477 -1.609 1.00 0.00 H new ATOM 0 HG SER A 20 -2.400 10.820 -1.115 1.00 0.00 H new ATOM 273 N LEU A 21 -4.473 7.873 -3.236 1.00 0.00 N ATOM 274 CA LEU A 21 -4.023 6.806 -4.123 1.00 0.00 C ATOM 275 C LEU A 21 -2.620 7.092 -4.651 1.00 0.00 C ATOM 276 O LEU A 21 -1.824 6.175 -4.850 1.00 0.00 O ATOM 277 CB LEU A 21 -4.996 6.643 -5.292 1.00 0.00 C ATOM 278 CG LEU A 21 -6.157 5.673 -5.069 1.00 0.00 C ATOM 279 CD1 LEU A 21 -7.168 5.782 -6.199 1.00 0.00 C ATOM 280 CD2 LEU A 21 -5.643 4.246 -4.945 1.00 0.00 C ATOM 0 H LEU A 21 -5.371 8.284 -3.492 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.994 5.879 -3.550 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.409 7.622 -5.534 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.433 6.310 -6.164 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.655 5.940 -4.137 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.987 5.084 -6.023 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.560 6.798 -6.240 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.683 5.541 -7.145 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.483 3.569 -4.787 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.120 3.967 -5.860 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.958 4.178 -4.100 1.00 0.00 H new ATOM 292 N GLU A 22 -2.326 8.369 -4.872 1.00 0.00 N ATOM 293 CA GLU A 22 -1.018 8.775 -5.375 1.00 0.00 C ATOM 294 C GLU A 22 0.091 8.328 -4.427 1.00 0.00 C ATOM 295 O GLU A 22 1.236 8.143 -4.840 1.00 0.00 O ATOM 296 CB GLU A 22 -0.967 10.293 -5.559 1.00 0.00 C ATOM 297 CG GLU A 22 -1.673 10.778 -6.813 1.00 0.00 C ATOM 298 CD GLU A 22 -3.145 11.060 -6.582 1.00 0.00 C ATOM 299 OE1 GLU A 22 -3.886 10.110 -6.251 1.00 0.00 O ATOM 300 OE2 GLU A 22 -3.556 12.230 -6.731 1.00 0.00 O ATOM 0 H GLU A 22 -2.974 9.140 -4.711 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.862 8.294 -6.341 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.419 10.771 -4.690 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.075 10.612 -5.593 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.185 11.684 -7.172 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.569 10.028 -7.597 1.00 0.00 H new ATOM 307 N GLU A 23 -0.257 8.158 -3.156 1.00 0.00 N ATOM 308 CA GLU A 23 0.710 7.734 -2.150 1.00 0.00 C ATOM 309 C GLU A 23 0.786 6.212 -2.075 1.00 0.00 C ATOM 310 O GLU A 23 1.864 5.642 -1.908 1.00 0.00 O ATOM 311 CB GLU A 23 0.337 8.305 -0.780 1.00 0.00 C ATOM 312 CG GLU A 23 1.170 7.744 0.361 1.00 0.00 C ATOM 313 CD GLU A 23 2.655 7.995 0.177 1.00 0.00 C ATOM 314 OE1 GLU A 23 3.212 7.537 -0.843 1.00 0.00 O ATOM 315 OE2 GLU A 23 3.258 8.649 1.053 1.00 0.00 O ATOM 0 H GLU A 23 -1.200 8.307 -2.798 1.00 0.00 H new ATOM 0 HA GLU A 23 1.689 8.115 -2.441 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.452 9.389 -0.804 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.716 8.100 -0.585 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.843 8.192 1.299 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.994 6.671 0.442 1.00 0.00 H new ATOM 322 N GLN A 24 -0.366 5.561 -2.198 1.00 0.00 N ATOM 323 CA GLN A 24 -0.430 4.105 -2.143 1.00 0.00 C ATOM 324 C GLN A 24 0.450 3.480 -3.220 1.00 0.00 C ATOM 325 O GLN A 24 1.222 2.561 -2.948 1.00 0.00 O ATOM 326 CB GLN A 24 -1.875 3.631 -2.309 1.00 0.00 C ATOM 327 CG GLN A 24 -2.855 4.325 -1.376 1.00 0.00 C ATOM 328 CD GLN A 24 -3.031 3.588 -0.063 1.00 0.00 C ATOM 329 OE1 GLN A 24 -2.070 3.068 0.505 1.00 0.00 O ATOM 330 NE2 GLN A 24 -4.265 3.539 0.427 1.00 0.00 N ATOM 0 H GLN A 24 -1.267 6.018 -2.336 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.060 3.787 -1.168 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.187 3.798 -3.340 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.918 2.556 -2.133 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.505 5.338 -1.176 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.822 4.414 -1.871 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.032 3.984 -0.077 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.445 3.056 1.307 1.00 0.00 H new ATOM 339 N TRP A 25 0.328 3.985 -4.442 1.00 0.00 N ATOM 340 CA TRP A 25 1.113 3.476 -5.561 1.00 0.00 C ATOM 341 C TRP A 25 2.606 3.561 -5.262 1.00 0.00 C ATOM 342 O TRP A 25 3.334 2.578 -5.403 1.00 0.00 O ATOM 343 CB TRP A 25 0.790 4.258 -6.835 1.00 0.00 C ATOM 344 CG TRP A 25 -0.656 4.192 -7.222 1.00 0.00 C ATOM 345 CD1 TRP A 25 -1.489 3.116 -7.101 1.00 0.00 C ATOM 346 CD2 TRP A 25 -1.439 5.246 -7.794 1.00 0.00 C ATOM 347 NE1 TRP A 25 -2.742 3.438 -7.563 1.00 0.00 N ATOM 348 CE2 TRP A 25 -2.738 4.739 -7.993 1.00 0.00 C ATOM 349 CE3 TRP A 25 -1.170 6.569 -8.154 1.00 0.00 C ATOM 350 CZ2 TRP A 25 -3.762 5.509 -8.538 1.00 0.00 C ATOM 351 CZ3 TRP A 25 -2.187 7.332 -8.695 1.00 0.00 C ATOM 352 CH2 TRP A 25 -3.470 6.801 -8.882 1.00 0.00 C ATOM 0 H TRP A 25 -0.307 4.746 -4.683 1.00 0.00 H new ATOM 0 HA TRP A 25 0.850 2.429 -5.710 1.00 0.00 H new ATOM 0 HB2 TRP A 25 1.074 5.301 -6.694 1.00 0.00 H new ATOM 0 HB3 TRP A 25 1.396 3.871 -7.654 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -1.204 2.154 -6.701 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -3.546 2.810 -7.583 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.185 6.988 -8.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -4.751 5.101 -8.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -1.990 8.355 -8.979 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -4.244 7.424 -9.306 1.00 0.00 H new ATOM 363 N TYR A 26 3.056 4.740 -4.850 1.00 0.00 N ATOM 364 CA TYR A 26 4.463 4.953 -4.533 1.00 0.00 C ATOM 365 C TYR A 26 5.011 3.808 -3.686 1.00 0.00 C ATOM 366 O TYR A 26 6.070 3.254 -3.981 1.00 0.00 O ATOM 367 CB TYR A 26 4.646 6.281 -3.795 1.00 0.00 C ATOM 368 CG TYR A 26 6.079 6.563 -3.404 1.00 0.00 C ATOM 369 CD1 TYR A 26 7.038 6.854 -4.366 1.00 0.00 C ATOM 370 CD2 TYR A 26 6.474 6.539 -2.072 1.00 0.00 C ATOM 371 CE1 TYR A 26 8.349 7.112 -4.014 1.00 0.00 C ATOM 372 CE2 TYR A 26 7.782 6.798 -1.710 1.00 0.00 C ATOM 373 CZ TYR A 26 8.716 7.083 -2.685 1.00 0.00 C ATOM 374 OH TYR A 26 10.020 7.340 -2.328 1.00 0.00 O ATOM 0 H TYR A 26 2.467 5.564 -4.728 1.00 0.00 H new ATOM 0 HA TYR A 26 5.019 4.986 -5.470 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.284 7.092 -4.428 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.027 6.277 -2.898 1.00 0.00 H new ATOM 0 HD1 TYR A 26 6.754 6.879 -5.408 1.00 0.00 H new ATOM 0 HD2 TYR A 26 5.746 6.314 -1.307 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.082 7.335 -4.775 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.072 6.778 -0.670 1.00 0.00 H new ATOM 0 HH TYR A 26 10.110 7.281 -1.354 1.00 0.00 H new ATOM 384 N LEU A 27 4.280 3.458 -2.633 1.00 0.00 N ATOM 385 CA LEU A 27 4.690 2.378 -1.743 1.00 0.00 C ATOM 386 C LEU A 27 4.952 1.096 -2.526 1.00 0.00 C ATOM 387 O LEU A 27 6.075 0.594 -2.556 1.00 0.00 O ATOM 388 CB LEU A 27 3.617 2.131 -0.681 1.00 0.00 C ATOM 389 CG LEU A 27 3.268 3.324 0.210 1.00 0.00 C ATOM 390 CD1 LEU A 27 1.922 3.110 0.884 1.00 0.00 C ATOM 391 CD2 LEU A 27 4.356 3.550 1.249 1.00 0.00 C ATOM 0 H LEU A 27 3.401 3.906 -2.375 1.00 0.00 H new ATOM 0 HA LEU A 27 5.616 2.677 -1.252 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.708 1.799 -1.182 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.947 1.311 -0.043 1.00 0.00 H new ATOM 0 HG LEU A 27 3.201 4.214 -0.416 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.690 3.969 1.514 1.00 0.00 H new ATOM 0 HD12 LEU A 27 1.148 2.998 0.124 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.961 2.210 1.498 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.091 4.403 1.874 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.455 2.661 1.871 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.303 3.749 0.747 1.00 0.00 H new ATOM 403 N GLU A 28 3.907 0.573 -3.160 1.00 0.00 N ATOM 404 CA GLU A 28 4.025 -0.651 -3.945 1.00 0.00 C ATOM 405 C GLU A 28 5.362 -0.700 -4.678 1.00 0.00 C ATOM 406 O GLU A 28 5.917 -1.775 -4.907 1.00 0.00 O ATOM 407 CB GLU A 28 2.876 -0.751 -4.950 1.00 0.00 C ATOM 408 CG GLU A 28 2.500 -2.180 -5.305 1.00 0.00 C ATOM 409 CD GLU A 28 3.255 -2.698 -6.513 1.00 0.00 C ATOM 410 OE1 GLU A 28 4.459 -3.001 -6.377 1.00 0.00 O ATOM 411 OE2 GLU A 28 2.641 -2.802 -7.596 1.00 0.00 O ATOM 0 H GLU A 28 2.970 0.977 -3.146 1.00 0.00 H new ATOM 0 HA GLU A 28 3.974 -1.498 -3.261 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.002 -0.245 -4.541 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.154 -0.220 -5.861 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.700 -2.827 -4.451 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.429 -2.232 -5.501 1.00 0.00 H new ATOM 418 N ILE A 29 5.873 0.471 -5.044 1.00 0.00 N ATOM 419 CA ILE A 29 7.145 0.562 -5.750 1.00 0.00 C ATOM 420 C ILE A 29 8.316 0.572 -4.774 1.00 0.00 C ATOM 421 O ILE A 29 9.282 -0.174 -4.939 1.00 0.00 O ATOM 422 CB ILE A 29 7.212 1.825 -6.629 1.00 0.00 C ATOM 423 CG1 ILE A 29 5.974 1.917 -7.523 1.00 0.00 C ATOM 424 CG2 ILE A 29 8.480 1.819 -7.469 1.00 0.00 C ATOM 425 CD1 ILE A 29 5.560 3.338 -7.839 1.00 0.00 C ATOM 0 H ILE A 29 5.426 1.370 -4.863 1.00 0.00 H new ATOM 0 HA ILE A 29 7.215 -0.319 -6.388 1.00 0.00 H new ATOM 0 HB ILE A 29 7.234 2.701 -5.980 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.170 1.388 -8.456 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.144 1.406 -7.035 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.513 2.718 -8.085 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.351 1.796 -6.814 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.487 0.939 -8.112 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.676 3.326 -8.476 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.332 3.865 -6.913 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.373 3.847 -8.356 1.00 0.00 H new ATOM 437 N VAL A 30 8.224 1.422 -3.757 1.00 0.00 N ATOM 438 CA VAL A 30 9.275 1.528 -2.751 1.00 0.00 C ATOM 439 C VAL A 30 9.447 0.215 -1.996 1.00 0.00 C ATOM 440 O VAL A 30 10.440 0.016 -1.295 1.00 0.00 O ATOM 441 CB VAL A 30 8.975 2.652 -1.742 1.00 0.00 C ATOM 442 CG1 VAL A 30 8.370 3.856 -2.448 1.00 0.00 C ATOM 443 CG2 VAL A 30 8.052 2.148 -0.643 1.00 0.00 C ATOM 0 H VAL A 30 7.432 2.048 -3.607 1.00 0.00 H new ATOM 0 HA VAL A 30 10.198 1.763 -3.281 1.00 0.00 H new ATOM 0 HB VAL A 30 9.913 2.964 -1.282 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.165 4.640 -1.719 1.00 0.00 H new ATOM 0 HG12 VAL A 30 9.070 4.229 -3.195 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.441 3.562 -2.936 1.00 0.00 H new ATOM 0 HG21 VAL A 30 7.850 2.955 0.061 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.115 1.808 -1.083 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.529 1.320 -0.119 1.00 0.00 H new ATOM 453 N ASP A 31 8.476 -0.679 -2.145 1.00 0.00 N ATOM 454 CA ASP A 31 8.520 -1.975 -1.478 1.00 0.00 C ATOM 455 C ASP A 31 8.952 -3.070 -2.448 1.00 0.00 C ATOM 456 O ASP A 31 9.751 -3.942 -2.103 1.00 0.00 O ATOM 457 CB ASP A 31 7.153 -2.314 -0.883 1.00 0.00 C ATOM 458 CG ASP A 31 7.251 -3.277 0.283 1.00 0.00 C ATOM 459 OD1 ASP A 31 8.282 -3.253 0.988 1.00 0.00 O ATOM 460 OD2 ASP A 31 6.297 -4.055 0.491 1.00 0.00 O ATOM 0 H ASP A 31 7.648 -0.530 -2.722 1.00 0.00 H new ATOM 0 HA ASP A 31 9.253 -1.917 -0.673 1.00 0.00 H new ATOM 0 HB2 ASP A 31 6.666 -1.396 -0.552 1.00 0.00 H new ATOM 0 HB3 ASP A 31 6.521 -2.749 -1.657 1.00 0.00 H new ATOM 465 N LYS A 32 8.418 -3.021 -3.664 1.00 0.00 N ATOM 466 CA LYS A 32 8.748 -4.008 -4.685 1.00 0.00 C ATOM 467 C LYS A 32 9.709 -3.425 -5.716 1.00 0.00 C ATOM 468 O LYS A 32 10.756 -4.005 -6.000 1.00 0.00 O ATOM 469 CB LYS A 32 7.475 -4.498 -5.380 1.00 0.00 C ATOM 470 CG LYS A 32 6.312 -4.724 -4.429 1.00 0.00 C ATOM 471 CD LYS A 32 6.489 -6.002 -3.626 1.00 0.00 C ATOM 472 CE LYS A 32 7.232 -5.745 -2.325 1.00 0.00 C ATOM 473 NZ LYS A 32 6.939 -6.788 -1.303 1.00 0.00 N ATOM 0 H LYS A 32 7.754 -2.308 -3.966 1.00 0.00 H new ATOM 0 HA LYS A 32 9.236 -4.851 -4.195 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.180 -3.769 -6.135 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.692 -5.429 -5.903 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.226 -3.876 -3.750 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.382 -4.775 -4.995 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.512 -6.435 -3.409 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.037 -6.733 -4.220 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.304 -5.718 -2.519 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.953 -4.766 -1.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.465 -6.577 -0.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.919 -6.797 -1.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.228 -7.719 -1.665 1.00 0.00 H new ATOM 487 N GLY A 33 9.346 -2.273 -6.272 1.00 0.00 N ATOM 488 CA GLY A 33 10.189 -1.630 -7.264 1.00 0.00 C ATOM 489 C GLY A 33 9.388 -1.026 -8.400 1.00 0.00 C ATOM 490 O GLY A 33 9.882 -0.164 -9.127 1.00 0.00 O ATOM 0 H GLY A 33 8.484 -1.774 -6.054 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.779 -0.849 -6.784 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.892 -2.359 -7.667 1.00 0.00 H new ATOM 494 N SER A 34 8.148 -1.479 -8.555 1.00 0.00 N ATOM 495 CA SER A 34 7.279 -0.982 -9.615 1.00 0.00 C ATOM 496 C SER A 34 5.811 -1.126 -9.227 1.00 0.00 C ATOM 497 O SER A 34 5.454 -1.971 -8.405 1.00 0.00 O ATOM 498 CB SER A 34 7.550 -1.733 -10.920 1.00 0.00 C ATOM 499 OG SER A 34 6.832 -2.955 -10.963 1.00 0.00 O ATOM 0 H SER A 34 7.723 -2.190 -7.960 1.00 0.00 H new ATOM 0 HA SER A 34 7.495 0.076 -9.762 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.265 -1.110 -11.768 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.618 -1.931 -11.014 1.00 0.00 H new ATOM 0 HG SER A 34 7.020 -3.416 -11.807 1.00 0.00 H new ATOM 505 N VAL A 35 4.963 -0.295 -9.824 1.00 0.00 N ATOM 506 CA VAL A 35 3.533 -0.330 -9.543 1.00 0.00 C ATOM 507 C VAL A 35 2.748 -0.844 -10.744 1.00 0.00 C ATOM 508 O VAL A 35 3.041 -0.492 -11.887 1.00 0.00 O ATOM 509 CB VAL A 35 3.003 1.064 -9.156 1.00 0.00 C ATOM 510 CG1 VAL A 35 2.953 1.973 -10.375 1.00 0.00 C ATOM 511 CG2 VAL A 35 1.631 0.951 -8.508 1.00 0.00 C ATOM 0 H VAL A 35 5.242 0.411 -10.506 1.00 0.00 H new ATOM 0 HA VAL A 35 3.393 -1.011 -8.703 1.00 0.00 H new ATOM 0 HB VAL A 35 3.687 1.506 -8.431 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.576 2.953 -10.083 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.955 2.079 -10.791 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.292 1.539 -11.125 1.00 0.00 H new ATOM 0 HG21 VAL A 35 1.272 1.945 -8.241 1.00 0.00 H new ATOM 0 HG22 VAL A 35 0.935 0.489 -9.208 1.00 0.00 H new ATOM 0 HG23 VAL A 35 1.702 0.338 -7.610 1.00 0.00 H new ATOM 521 N SER A 36 1.749 -1.679 -10.478 1.00 0.00 N ATOM 522 CA SER A 36 0.923 -2.246 -11.539 1.00 0.00 C ATOM 523 C SER A 36 -0.340 -1.416 -11.745 1.00 0.00 C ATOM 524 O SER A 36 -0.754 -0.664 -10.863 1.00 0.00 O ATOM 525 CB SER A 36 0.549 -3.691 -11.205 1.00 0.00 C ATOM 526 OG SER A 36 0.046 -4.364 -12.347 1.00 0.00 O ATOM 0 H SER A 36 1.491 -1.978 -9.537 1.00 0.00 H new ATOM 0 HA SER A 36 1.501 -2.232 -12.463 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.424 -4.218 -10.824 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.200 -3.703 -10.413 1.00 0.00 H new ATOM 0 HG SER A 36 -0.184 -5.286 -12.108 1.00 0.00 H new ATOM 532 N CYS A 37 -0.949 -1.559 -12.918 1.00 0.00 N ATOM 533 CA CYS A 37 -2.165 -0.823 -13.243 1.00 0.00 C ATOM 534 C CYS A 37 -3.330 -1.288 -12.374 1.00 0.00 C ATOM 535 O CYS A 37 -3.809 -2.416 -12.485 1.00 0.00 O ATOM 536 CB CYS A 37 -2.514 -1.003 -14.721 1.00 0.00 C ATOM 537 SG CYS A 37 -3.937 -0.008 -15.275 1.00 0.00 S ATOM 0 H CYS A 37 -0.620 -2.178 -13.659 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.985 0.234 -13.045 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -1.644 -0.741 -15.323 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.725 -2.056 -14.908 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.534 0.890 -16.124 1.00 0.00 H new ATOM 542 N PRO A 38 -3.798 -0.397 -11.487 1.00 0.00 N ATOM 543 CA PRO A 38 -4.913 -0.692 -10.582 1.00 0.00 C ATOM 544 C PRO A 38 -6.244 -0.804 -11.319 1.00 0.00 C ATOM 545 O PRO A 38 -7.278 -1.092 -10.715 1.00 0.00 O ATOM 546 CB PRO A 38 -4.928 0.509 -9.633 1.00 0.00 C ATOM 547 CG PRO A 38 -4.303 1.615 -10.412 1.00 0.00 C ATOM 548 CD PRO A 38 -3.276 0.967 -11.299 1.00 0.00 C ATOM 0 HA PRO A 38 -4.785 -1.650 -10.078 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -5.944 0.762 -9.331 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.367 0.301 -8.722 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.049 2.147 -11.003 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -3.841 2.347 -9.749 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.176 1.493 -12.248 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.291 0.959 -10.833 1.00 0.00 H new ATOM 556 N THR A 39 -6.211 -0.577 -12.628 1.00 0.00 N ATOM 557 CA THR A 39 -7.414 -0.652 -13.447 1.00 0.00 C ATOM 558 C THR A 39 -7.528 -2.008 -14.134 1.00 0.00 C ATOM 559 O THR A 39 -8.519 -2.720 -13.967 1.00 0.00 O ATOM 560 CB THR A 39 -7.436 0.456 -14.517 1.00 0.00 C ATOM 561 OG1 THR A 39 -7.312 1.740 -13.895 1.00 0.00 O ATOM 562 CG2 THR A 39 -8.722 0.401 -15.327 1.00 0.00 C ATOM 0 H THR A 39 -5.364 -0.340 -13.144 1.00 0.00 H new ATOM 0 HA THR A 39 -8.262 -0.515 -12.776 1.00 0.00 H new ATOM 0 HB THR A 39 -6.594 0.296 -15.191 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.325 2.439 -14.582 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.714 1.193 -16.076 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.799 -0.567 -15.823 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.576 0.537 -14.664 1.00 0.00 H new ATOM 570 N CYS A 40 -6.507 -2.362 -14.908 1.00 0.00 N ATOM 571 CA CYS A 40 -6.491 -3.633 -15.621 1.00 0.00 C ATOM 572 C CYS A 40 -5.560 -4.629 -14.936 1.00 0.00 C ATOM 573 O CYS A 40 -5.740 -5.841 -15.050 1.00 0.00 O ATOM 574 CB CYS A 40 -6.053 -3.423 -17.072 1.00 0.00 C ATOM 575 SG CYS A 40 -4.292 -2.998 -17.262 1.00 0.00 S ATOM 0 H CYS A 40 -5.679 -1.785 -15.057 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.502 -4.040 -15.609 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.260 -4.331 -17.638 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -6.657 -2.629 -17.512 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.049 -1.874 -16.655 1.00 0.00 H new ATOM 580 N GLN A 41 -4.565 -4.108 -14.225 1.00 0.00 N ATOM 581 CA GLN A 41 -3.605 -4.952 -13.522 1.00 0.00 C ATOM 582 C GLN A 41 -2.908 -5.904 -14.488 1.00 0.00 C ATOM 583 O GLN A 41 -2.666 -7.066 -14.164 1.00 0.00 O ATOM 584 CB GLN A 41 -4.306 -5.748 -12.420 1.00 0.00 C ATOM 585 CG GLN A 41 -5.005 -4.876 -11.390 1.00 0.00 C ATOM 586 CD GLN A 41 -5.545 -5.674 -10.219 1.00 0.00 C ATOM 587 OE1 GLN A 41 -6.107 -6.755 -10.396 1.00 0.00 O ATOM 588 NE2 GLN A 41 -5.376 -5.143 -9.013 1.00 0.00 N ATOM 0 H GLN A 41 -4.402 -3.106 -14.120 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.852 -4.305 -13.071 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -5.038 -6.416 -12.875 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.572 -6.376 -11.914 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.306 -4.125 -11.021 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -5.825 -4.341 -11.869 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -4.904 -4.244 -8.913 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -5.718 -5.634 -8.187 1.00 0.00 H new ATOM 597 N ALA A 42 -2.587 -5.403 -15.677 1.00 0.00 N ATOM 598 CA ALA A 42 -1.916 -6.208 -16.689 1.00 0.00 C ATOM 599 C ALA A 42 -0.482 -5.736 -16.905 1.00 0.00 C ATOM 600 O ALA A 42 0.444 -6.544 -16.983 1.00 0.00 O ATOM 601 CB ALA A 42 -2.691 -6.164 -17.998 1.00 0.00 C ATOM 0 H ALA A 42 -2.781 -4.443 -15.962 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.882 -7.238 -16.334 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.178 -6.770 -18.745 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.695 -6.557 -17.840 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.755 -5.134 -18.348 1.00 0.00 H new ATOM 607 N VAL A 43 -0.305 -4.422 -17.001 1.00 0.00 N ATOM 608 CA VAL A 43 1.017 -3.842 -17.207 1.00 0.00 C ATOM 609 C VAL A 43 1.322 -2.782 -16.154 1.00 0.00 C ATOM 610 O VAL A 43 0.462 -1.975 -15.803 1.00 0.00 O ATOM 611 CB VAL A 43 1.140 -3.210 -18.606 1.00 0.00 C ATOM 612 CG1 VAL A 43 0.959 -4.266 -19.686 1.00 0.00 C ATOM 613 CG2 VAL A 43 0.130 -2.086 -18.774 1.00 0.00 C ATOM 0 H VAL A 43 -1.060 -3.739 -16.939 1.00 0.00 H new ATOM 0 HA VAL A 43 1.737 -4.655 -17.119 1.00 0.00 H new ATOM 0 HB VAL A 43 2.139 -2.787 -18.708 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.049 -3.801 -20.668 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.725 -5.034 -19.576 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -0.027 -4.721 -19.589 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.232 -1.651 -19.768 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.878 -2.482 -18.652 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.312 -1.318 -18.022 1.00 0.00 H new ATOM 623 N GLY A 44 2.554 -2.789 -15.655 1.00 0.00 N ATOM 624 CA GLY A 44 2.952 -1.823 -14.648 1.00 0.00 C ATOM 625 C GLY A 44 4.021 -0.871 -15.147 1.00 0.00 C ATOM 626 O GLY A 44 4.495 -0.996 -16.276 1.00 0.00 O ATOM 0 H GLY A 44 3.284 -3.446 -15.930 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.079 -1.251 -14.333 1.00 0.00 H new ATOM 0 HA3 GLY A 44 3.322 -2.351 -13.769 1.00 0.00 H new ATOM 630 N ARG A 45 4.402 0.083 -14.304 1.00 0.00 N ATOM 631 CA ARG A 45 5.420 1.061 -14.667 1.00 0.00 C ATOM 632 C ARG A 45 6.457 1.204 -13.557 1.00 0.00 C ATOM 633 O ARG A 45 6.249 0.743 -12.434 1.00 0.00 O ATOM 634 CB ARG A 45 4.775 2.418 -14.953 1.00 0.00 C ATOM 635 CG ARG A 45 4.283 2.569 -16.384 1.00 0.00 C ATOM 636 CD ARG A 45 5.370 3.123 -17.291 1.00 0.00 C ATOM 637 NE ARG A 45 6.408 2.134 -17.568 1.00 0.00 N ATOM 638 CZ ARG A 45 6.302 1.200 -18.507 1.00 0.00 C ATOM 639 NH1 ARG A 45 5.209 1.128 -19.255 1.00 0.00 N ATOM 640 NH2 ARG A 45 7.290 0.335 -18.699 1.00 0.00 N ATOM 0 H ARG A 45 4.021 0.199 -13.365 1.00 0.00 H new ATOM 0 HA ARG A 45 5.922 0.707 -15.567 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.936 2.563 -14.272 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.497 3.206 -14.741 1.00 0.00 H new ATOM 0 HG2 ARG A 45 3.952 1.601 -16.760 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.418 3.232 -16.404 1.00 0.00 H new ATOM 0 HD2 ARG A 45 4.925 3.454 -18.229 1.00 0.00 H new ATOM 0 HD3 ARG A 45 5.820 4.000 -16.824 1.00 0.00 H new ATOM 0 HE ARG A 45 7.261 2.162 -17.010 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.447 1.791 -19.110 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.130 0.410 -19.975 1.00 0.00 H new ATOM 0 HH21 ARG A 45 8.132 0.387 -18.125 1.00 0.00 H new ATOM 0 HH22 ARG A 45 7.207 -0.382 -19.420 1.00 0.00 H new ATOM 654 N LYS A 46 7.576 1.844 -13.879 1.00 0.00 N ATOM 655 CA LYS A 46 8.647 2.049 -12.910 1.00 0.00 C ATOM 656 C LYS A 46 8.151 2.853 -11.713 1.00 0.00 C ATOM 657 O LYS A 46 8.390 2.485 -10.562 1.00 0.00 O ATOM 658 CB LYS A 46 9.827 2.768 -13.568 1.00 0.00 C ATOM 659 CG LYS A 46 10.814 1.829 -14.238 1.00 0.00 C ATOM 660 CD LYS A 46 12.164 2.495 -14.448 1.00 0.00 C ATOM 661 CE LYS A 46 12.964 1.802 -15.539 1.00 0.00 C ATOM 662 NZ LYS A 46 14.403 2.187 -15.502 1.00 0.00 N ATOM 0 H LYS A 46 7.765 2.230 -14.804 1.00 0.00 H new ATOM 0 HA LYS A 46 8.976 1.072 -12.557 1.00 0.00 H new ATOM 0 HB2 LYS A 46 9.446 3.470 -14.309 1.00 0.00 H new ATOM 0 HB3 LYS A 46 10.351 3.354 -12.813 1.00 0.00 H new ATOM 0 HG2 LYS A 46 10.939 0.935 -13.627 1.00 0.00 H new ATOM 0 HG3 LYS A 46 10.414 1.505 -15.199 1.00 0.00 H new ATOM 0 HD2 LYS A 46 12.017 3.542 -14.713 1.00 0.00 H new ATOM 0 HD3 LYS A 46 12.728 2.478 -13.515 1.00 0.00 H new ATOM 0 HE2 LYS A 46 12.874 0.722 -15.425 1.00 0.00 H new ATOM 0 HE3 LYS A 46 12.545 2.055 -16.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 14.914 1.693 -16.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 14.491 3.214 -15.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 14.810 1.922 -14.582 1.00 0.00 H new ATOM 676 N THR A 47 7.458 3.953 -11.990 1.00 0.00 N ATOM 677 CA THR A 47 6.928 4.809 -10.936 1.00 0.00 C ATOM 678 C THR A 47 5.493 5.227 -11.237 1.00 0.00 C ATOM 679 O THR A 47 4.898 4.778 -12.217 1.00 0.00 O ATOM 680 CB THR A 47 7.791 6.071 -10.751 1.00 0.00 C ATOM 681 OG1 THR A 47 8.277 6.523 -12.020 1.00 0.00 O ATOM 682 CG2 THR A 47 8.963 5.794 -9.822 1.00 0.00 C ATOM 0 H THR A 47 7.251 4.272 -12.936 1.00 0.00 H new ATOM 0 HA THR A 47 6.948 4.226 -10.015 1.00 0.00 H new ATOM 0 HB THR A 47 7.170 6.847 -10.304 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.823 7.327 -11.894 1.00 0.00 H new ATOM 0 HG21 THR A 47 9.558 6.700 -9.707 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.589 5.479 -8.848 1.00 0.00 H new ATOM 0 HG23 THR A 47 9.584 5.004 -10.245 1.00 0.00 H new ATOM 690 N ILE A 48 4.943 6.090 -10.389 1.00 0.00 N ATOM 691 CA ILE A 48 3.579 6.570 -10.566 1.00 0.00 C ATOM 692 C ILE A 48 3.462 7.451 -11.805 1.00 0.00 C ATOM 693 O ILE A 48 2.485 7.366 -12.549 1.00 0.00 O ATOM 694 CB ILE A 48 3.098 7.365 -9.338 1.00 0.00 C ATOM 695 CG1 ILE A 48 3.366 6.575 -8.055 1.00 0.00 C ATOM 696 CG2 ILE A 48 1.617 7.691 -9.465 1.00 0.00 C ATOM 697 CD1 ILE A 48 3.178 7.389 -6.794 1.00 0.00 C ATOM 0 H ILE A 48 5.422 6.471 -9.573 1.00 0.00 H new ATOM 0 HA ILE A 48 2.949 5.689 -10.689 1.00 0.00 H new ATOM 0 HB ILE A 48 3.654 8.301 -9.289 1.00 0.00 H new ATOM 0 HG12 ILE A 48 2.701 5.712 -8.023 1.00 0.00 H new ATOM 0 HG13 ILE A 48 4.386 6.190 -8.081 1.00 0.00 H new ATOM 0 HG21 ILE A 48 1.292 8.253 -8.590 1.00 0.00 H new ATOM 0 HG22 ILE A 48 1.451 8.288 -10.362 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.045 6.766 -9.535 1.00 0.00 H new ATOM 0 HD11 ILE A 48 3.385 6.765 -5.924 1.00 0.00 H new ATOM 0 HD12 ILE A 48 3.862 8.237 -6.803 1.00 0.00 H new ATOM 0 HD13 ILE A 48 2.151 7.752 -6.745 1.00 0.00 H new ATOM 709 N GLU A 49 4.466 8.295 -12.021 1.00 0.00 N ATOM 710 CA GLU A 49 4.476 9.191 -13.171 1.00 0.00 C ATOM 711 C GLU A 49 4.171 8.429 -14.457 1.00 0.00 C ATOM 712 O GLU A 49 3.345 8.855 -15.264 1.00 0.00 O ATOM 713 CB GLU A 49 5.832 9.890 -13.290 1.00 0.00 C ATOM 714 CG GLU A 49 6.187 10.293 -14.711 1.00 0.00 C ATOM 715 CD GLU A 49 7.085 11.513 -14.764 1.00 0.00 C ATOM 716 OE1 GLU A 49 6.560 12.641 -14.655 1.00 0.00 O ATOM 717 OE2 GLU A 49 8.313 11.341 -14.916 1.00 0.00 O ATOM 0 H GLU A 49 5.282 8.377 -11.415 1.00 0.00 H new ATOM 0 HA GLU A 49 3.700 9.942 -13.020 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.829 10.779 -12.659 1.00 0.00 H new ATOM 0 HB3 GLU A 49 6.607 9.228 -12.905 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.683 9.459 -15.208 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.271 10.496 -15.267 1.00 0.00 H new ATOM 724 N GLY A 50 4.844 7.297 -14.642 1.00 0.00 N ATOM 725 CA GLY A 50 4.632 6.493 -15.831 1.00 0.00 C ATOM 726 C GLY A 50 3.266 5.837 -15.852 1.00 0.00 C ATOM 727 O GLY A 50 2.599 5.806 -16.887 1.00 0.00 O ATOM 0 H GLY A 50 5.532 6.923 -13.989 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.744 7.121 -16.715 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.402 5.724 -15.887 1.00 0.00 H new ATOM 731 N LEU A 51 2.847 5.311 -14.706 1.00 0.00 N ATOM 732 CA LEU A 51 1.550 4.650 -14.597 1.00 0.00 C ATOM 733 C LEU A 51 0.417 5.617 -14.924 1.00 0.00 C ATOM 734 O LEU A 51 -0.527 5.268 -15.632 1.00 0.00 O ATOM 735 CB LEU A 51 1.362 4.084 -13.188 1.00 0.00 C ATOM 736 CG LEU A 51 -0.073 3.737 -12.791 1.00 0.00 C ATOM 737 CD1 LEU A 51 -0.409 2.311 -13.199 1.00 0.00 C ATOM 738 CD2 LEU A 51 -0.273 3.927 -11.294 1.00 0.00 C ATOM 0 H LEU A 51 3.385 5.329 -13.840 1.00 0.00 H new ATOM 0 HA LEU A 51 1.524 3.832 -15.317 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.971 3.185 -13.095 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.751 4.808 -12.472 1.00 0.00 H new ATOM 0 HG LEU A 51 -0.749 4.412 -13.316 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -1.434 2.081 -12.909 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.306 2.208 -14.279 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.272 1.620 -12.702 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -1.300 3.675 -11.029 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.412 3.276 -10.750 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.074 4.965 -11.029 1.00 0.00 H new ATOM 750 N LYS A 52 0.518 6.837 -14.406 1.00 0.00 N ATOM 751 CA LYS A 52 -0.495 7.857 -14.645 1.00 0.00 C ATOM 752 C LYS A 52 -0.808 7.975 -16.133 1.00 0.00 C ATOM 753 O LYS A 52 -1.971 7.971 -16.537 1.00 0.00 O ATOM 754 CB LYS A 52 -0.026 9.209 -14.102 1.00 0.00 C ATOM 755 CG LYS A 52 -0.170 9.343 -12.596 1.00 0.00 C ATOM 756 CD LYS A 52 -0.115 10.797 -12.158 1.00 0.00 C ATOM 757 CE LYS A 52 -0.422 10.944 -10.676 1.00 0.00 C ATOM 758 NZ LYS A 52 -1.886 11.019 -10.417 1.00 0.00 N ATOM 0 H LYS A 52 1.293 7.143 -13.817 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.404 7.559 -14.123 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.019 9.357 -14.373 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.596 10.003 -14.585 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.115 8.902 -12.279 1.00 0.00 H new ATOM 0 HG3 LYS A 52 0.624 8.783 -12.102 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.874 11.204 -12.368 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.830 11.380 -12.738 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.000 10.099 -10.132 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.061 11.843 -10.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.050 11.304 -9.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.316 11.719 -11.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.316 10.087 -10.585 1.00 0.00 H new ATOM 772 N LYS A 53 0.238 8.079 -16.946 1.00 0.00 N ATOM 773 CA LYS A 53 0.077 8.196 -18.391 1.00 0.00 C ATOM 774 C LYS A 53 -0.557 6.935 -18.971 1.00 0.00 C ATOM 775 O LYS A 53 -1.022 6.931 -20.111 1.00 0.00 O ATOM 776 CB LYS A 53 1.430 8.452 -19.057 1.00 0.00 C ATOM 777 CG LYS A 53 1.888 9.898 -18.967 1.00 0.00 C ATOM 778 CD LYS A 53 1.187 10.770 -19.994 1.00 0.00 C ATOM 779 CE LYS A 53 1.525 12.240 -19.802 1.00 0.00 C ATOM 780 NZ LYS A 53 0.916 12.792 -18.560 1.00 0.00 N ATOM 0 H LYS A 53 1.207 8.085 -16.628 1.00 0.00 H new ATOM 0 HA LYS A 53 -0.584 9.039 -18.591 1.00 0.00 H new ATOM 0 HB2 LYS A 53 2.181 7.812 -18.593 1.00 0.00 H new ATOM 0 HB3 LYS A 53 1.370 8.163 -20.106 1.00 0.00 H new ATOM 0 HG2 LYS A 53 1.689 10.282 -17.966 1.00 0.00 H new ATOM 0 HG3 LYS A 53 2.966 9.949 -19.120 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.477 10.457 -20.997 1.00 0.00 H new ATOM 0 HD3 LYS A 53 0.109 10.630 -19.916 1.00 0.00 H new ATOM 0 HE2 LYS A 53 2.607 12.361 -19.761 1.00 0.00 H new ATOM 0 HE3 LYS A 53 1.173 12.809 -20.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 0.979 13.830 -18.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -0.083 12.507 -18.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 1.426 12.425 -17.731 1.00 0.00 H new ATOM 794 N HIS A 54 -0.572 5.868 -18.179 1.00 0.00 N ATOM 795 CA HIS A 54 -1.151 4.601 -18.614 1.00 0.00 C ATOM 796 C HIS A 54 -2.617 4.504 -18.202 1.00 0.00 C ATOM 797 O HIS A 54 -3.481 4.193 -19.021 1.00 0.00 O ATOM 798 CB HIS A 54 -0.365 3.429 -18.026 1.00 0.00 C ATOM 799 CG HIS A 54 -0.997 2.096 -18.282 1.00 0.00 C ATOM 800 ND1 HIS A 54 -1.607 1.228 -17.441 1.00 0.00 N flip ATOM 801 CD2 HIS A 54 -1.047 1.514 -19.532 1.00 0.00 C flip ATOM 802 CE1 HIS A 54 -2.011 0.150 -18.190 1.00 0.00 C flip ATOM 803 NE2 HIS A 54 -1.661 0.348 -19.448 1.00 0.00 N flip ATOM 0 H HIS A 54 -0.190 5.855 -17.233 1.00 0.00 H new ATOM 0 HA HIS A 54 -1.094 4.558 -19.702 1.00 0.00 H new ATOM 0 HB2 HIS A 54 0.642 3.431 -18.444 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -0.264 3.573 -16.950 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -0.646 1.945 -20.438 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -2.530 -0.718 -17.812 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -1.835 -0.291 -20.223 1.00 0.00 H new ATOM 811 N MET A 55 -2.888 4.773 -16.930 1.00 0.00 N ATOM 812 CA MET A 55 -4.250 4.716 -16.411 1.00 0.00 C ATOM 813 C MET A 55 -5.089 5.865 -16.959 1.00 0.00 C ATOM 814 O MET A 55 -6.316 5.782 -17.007 1.00 0.00 O ATOM 815 CB MET A 55 -4.238 4.761 -14.881 1.00 0.00 C ATOM 816 CG MET A 55 -3.908 6.133 -14.317 1.00 0.00 C ATOM 817 SD MET A 55 -3.263 6.056 -12.635 1.00 0.00 S ATOM 818 CE MET A 55 -4.443 4.947 -11.870 1.00 0.00 C ATOM 0 H MET A 55 -2.184 5.033 -16.239 1.00 0.00 H new ATOM 0 HA MET A 55 -4.697 3.777 -16.736 1.00 0.00 H new ATOM 0 HB2 MET A 55 -5.214 4.449 -14.509 1.00 0.00 H new ATOM 0 HB3 MET A 55 -3.510 4.040 -14.510 1.00 0.00 H new ATOM 0 HG2 MET A 55 -3.175 6.620 -14.961 1.00 0.00 H new ATOM 0 HG3 MET A 55 -4.805 6.752 -14.330 1.00 0.00 H new ATOM 0 HE1 MET A 55 -4.963 5.467 -11.065 1.00 0.00 H new ATOM 0 HE2 MET A 55 -5.167 4.616 -12.615 1.00 0.00 H new ATOM 0 HE3 MET A 55 -3.919 4.082 -11.464 1.00 0.00 H new ATOM 828 N GLU A 56 -4.419 6.938 -17.370 1.00 0.00 N ATOM 829 CA GLU A 56 -5.105 8.104 -17.913 1.00 0.00 C ATOM 830 C GLU A 56 -6.084 7.697 -19.011 1.00 0.00 C ATOM 831 O GLU A 56 -7.198 8.212 -19.086 1.00 0.00 O ATOM 832 CB GLU A 56 -4.091 9.109 -18.465 1.00 0.00 C ATOM 833 CG GLU A 56 -3.490 8.697 -19.798 1.00 0.00 C ATOM 834 CD GLU A 56 -2.384 9.629 -20.252 1.00 0.00 C ATOM 835 OE1 GLU A 56 -2.335 10.776 -19.760 1.00 0.00 O ATOM 836 OE2 GLU A 56 -1.566 9.211 -21.098 1.00 0.00 O ATOM 0 H GLU A 56 -3.403 7.023 -17.337 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.667 8.572 -17.105 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -4.577 10.078 -18.579 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.289 9.239 -17.739 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.096 7.684 -19.717 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.274 8.674 -20.555 1.00 0.00 H new ATOM 958 N THR A 64 -20.147 3.807 -7.913 1.00 0.00 N ATOM 959 CA THR A 64 -20.058 3.650 -6.467 1.00 0.00 C ATOM 960 C THR A 64 -21.425 3.809 -5.811 1.00 0.00 C ATOM 961 O THR A 64 -22.077 4.844 -5.953 1.00 0.00 O ATOM 962 CB THR A 64 -19.084 4.672 -5.850 1.00 0.00 C ATOM 963 OG1 THR A 64 -17.848 4.668 -6.572 1.00 0.00 O ATOM 964 CG2 THR A 64 -18.823 4.354 -4.385 1.00 0.00 C ATOM 0 HA THR A 64 -19.684 2.643 -6.281 1.00 0.00 H new ATOM 0 HB THR A 64 -19.539 5.660 -5.915 1.00 0.00 H new ATOM 0 HG1 THR A 64 -17.997 4.313 -7.473 1.00 0.00 H new ATOM 0 HG21 THR A 64 -18.133 5.089 -3.971 1.00 0.00 H new ATOM 0 HG22 THR A 64 -19.762 4.387 -3.833 1.00 0.00 H new ATOM 0 HG23 THR A 64 -18.387 3.359 -4.301 1.00 0.00 H new ATOM 972 N CYS A 65 -21.855 2.777 -5.093 1.00 0.00 N ATOM 973 CA CYS A 65 -23.146 2.801 -4.415 1.00 0.00 C ATOM 974 C CYS A 65 -23.176 3.886 -3.341 1.00 0.00 C ATOM 975 O CYS A 65 -22.131 4.362 -2.895 1.00 0.00 O ATOM 976 CB CYS A 65 -23.441 1.438 -3.787 1.00 0.00 C ATOM 977 SG CYS A 65 -24.632 1.496 -2.410 1.00 0.00 S ATOM 0 H CYS A 65 -21.328 1.913 -4.965 1.00 0.00 H new ATOM 0 HA CYS A 65 -23.914 3.026 -5.156 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -23.826 0.770 -4.558 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -22.507 1.006 -3.428 1.00 0.00 H new ATOM 0 HG CYS A 65 -25.840 1.576 -2.884 1.00 0.00 H new ATOM 982 N HIS A 66 -24.380 4.271 -2.931 1.00 0.00 N ATOM 983 CA HIS A 66 -24.546 5.298 -1.909 1.00 0.00 C ATOM 984 C HIS A 66 -24.966 4.679 -0.579 1.00 0.00 C ATOM 985 O HIS A 66 -24.547 5.129 0.488 1.00 0.00 O ATOM 986 CB HIS A 66 -25.585 6.328 -2.355 1.00 0.00 C ATOM 987 CG HIS A 66 -25.437 7.658 -1.682 1.00 0.00 C ATOM 988 ND1 HIS A 66 -25.541 8.857 -2.355 1.00 0.00 N ATOM 989 CD2 HIS A 66 -25.193 7.973 -0.389 1.00 0.00 C ATOM 990 CE1 HIS A 66 -25.367 9.853 -1.504 1.00 0.00 C ATOM 991 NE2 HIS A 66 -25.154 9.343 -0.304 1.00 0.00 N ATOM 0 H HIS A 66 -25.254 3.888 -3.290 1.00 0.00 H new ATOM 0 HA HIS A 66 -23.586 5.796 -1.771 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -25.509 6.465 -3.434 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -26.582 5.937 -2.153 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -25.055 7.277 0.425 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -25.394 10.905 -1.748 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -24.988 9.880 0.547 1.00 0.00 H new ATOM 999 N HIS A 67 -25.797 3.644 -0.650 1.00 0.00 N ATOM 1000 CA HIS A 67 -26.274 2.962 0.548 1.00 0.00 C ATOM 1001 C HIS A 67 -25.107 2.550 1.440 1.00 0.00 C ATOM 1002 O HIS A 67 -24.945 3.065 2.546 1.00 0.00 O ATOM 1003 CB HIS A 67 -27.099 1.733 0.168 1.00 0.00 C ATOM 1004 CG HIS A 67 -28.175 2.020 -0.834 1.00 0.00 C ATOM 1005 ND1 HIS A 67 -28.243 1.758 -2.160 1.00 0.00 N flip ATOM 1006 CD2 HIS A 67 -29.356 2.654 -0.509 1.00 0.00 C flip ATOM 1007 CE1 HIS A 67 -29.452 2.232 -2.608 1.00 0.00 C flip ATOM 1008 NE2 HIS A 67 -30.104 2.767 -1.592 1.00 0.00 N flip ATOM 0 H HIS A 67 -26.154 3.259 -1.525 1.00 0.00 H new ATOM 0 HA HIS A 67 -26.905 3.656 1.103 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -26.434 0.969 -0.234 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -27.553 1.318 1.068 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -29.627 3.003 0.476 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -29.811 2.176 -3.625 1.00 0.00 H new ATOM 0 HE2 HIS A 67 -31.029 3.195 -1.636 1.00 0.00 H new ATOM 1016 N CYS A 68 -24.296 1.618 0.951 1.00 0.00 N ATOM 1017 CA CYS A 68 -23.144 1.134 1.703 1.00 0.00 C ATOM 1018 C CYS A 68 -21.862 1.816 1.232 1.00 0.00 C ATOM 1019 O CYS A 68 -21.001 2.166 2.037 1.00 0.00 O ATOM 1020 CB CYS A 68 -23.012 -0.383 1.556 1.00 0.00 C ATOM 1021 SG CYS A 68 -22.644 -0.936 -0.140 1.00 0.00 S ATOM 0 H CYS A 68 -24.415 1.182 0.036 1.00 0.00 H new ATOM 0 HA CYS A 68 -23.299 1.377 2.754 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -22.223 -0.734 2.221 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -23.939 -0.851 1.886 1.00 0.00 H new ATOM 0 HG CYS A 68 -23.288 -0.191 -0.989 1.00 0.00 H new ATOM 1026 N GLY A 69 -21.744 2.000 -0.080 1.00 0.00 N ATOM 1027 CA GLY A 69 -20.566 2.638 -0.636 1.00 0.00 C ATOM 1028 C GLY A 69 -19.612 1.644 -1.268 1.00 0.00 C ATOM 1029 O GLY A 69 -18.396 1.754 -1.113 1.00 0.00 O ATOM 0 H GLY A 69 -22.443 1.718 -0.767 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -20.872 3.370 -1.384 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -20.047 3.185 0.151 1.00 0.00 H new ATOM 1033 N LYS A 70 -20.164 0.669 -1.983 1.00 0.00 N ATOM 1034 CA LYS A 70 -19.355 -0.350 -2.641 1.00 0.00 C ATOM 1035 C LYS A 70 -18.866 0.138 -4.001 1.00 0.00 C ATOM 1036 O LYS A 70 -19.491 0.996 -4.623 1.00 0.00 O ATOM 1037 CB LYS A 70 -20.162 -1.640 -2.811 1.00 0.00 C ATOM 1038 CG LYS A 70 -19.324 -2.901 -2.688 1.00 0.00 C ATOM 1039 CD LYS A 70 -18.811 -3.363 -4.042 1.00 0.00 C ATOM 1040 CE LYS A 70 -17.615 -4.291 -3.897 1.00 0.00 C ATOM 1041 NZ LYS A 70 -16.439 -3.592 -3.308 1.00 0.00 N ATOM 0 H LYS A 70 -21.169 0.563 -2.121 1.00 0.00 H new ATOM 0 HA LYS A 70 -18.487 -0.551 -2.013 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -20.954 -1.665 -2.062 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -20.647 -1.630 -3.787 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -18.481 -2.715 -2.022 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -19.920 -3.693 -2.234 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -19.609 -3.877 -4.579 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -18.530 -2.497 -4.641 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -17.887 -5.138 -3.267 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -17.347 -4.693 -4.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -15.690 -3.509 -4.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -16.722 -2.643 -2.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -16.083 -4.136 -2.496 1.00 0.00 H new ATOM 1055 N GLN A 71 -17.746 -0.415 -4.455 1.00 0.00 N ATOM 1056 CA GLN A 71 -17.174 -0.035 -5.742 1.00 0.00 C ATOM 1057 C GLN A 71 -16.865 -1.267 -6.585 1.00 0.00 C ATOM 1058 O GLN A 71 -15.976 -2.053 -6.252 1.00 0.00 O ATOM 1059 CB GLN A 71 -15.902 0.789 -5.535 1.00 0.00 C ATOM 1060 CG GLN A 71 -16.168 2.261 -5.265 1.00 0.00 C ATOM 1061 CD GLN A 71 -14.998 3.146 -5.648 1.00 0.00 C ATOM 1062 OE1 GLN A 71 -13.905 3.024 -5.094 1.00 0.00 O ATOM 1063 NE2 GLN A 71 -15.221 4.043 -6.602 1.00 0.00 N ATOM 0 H GLN A 71 -17.217 -1.127 -3.952 1.00 0.00 H new ATOM 0 HA GLN A 71 -17.908 0.571 -6.273 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -15.340 0.371 -4.700 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -15.272 0.698 -6.420 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -17.052 2.574 -5.820 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -16.391 2.398 -4.207 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -16.143 4.110 -7.034 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -14.471 4.665 -6.902 1.00 0.00 H new ATOM 1072 N LEU A 72 -17.602 -1.431 -7.677 1.00 0.00 N ATOM 1073 CA LEU A 72 -17.407 -2.569 -8.569 1.00 0.00 C ATOM 1074 C LEU A 72 -17.007 -2.104 -9.966 1.00 0.00 C ATOM 1075 O LEU A 72 -17.479 -1.073 -10.446 1.00 0.00 O ATOM 1076 CB LEU A 72 -18.684 -3.409 -8.644 1.00 0.00 C ATOM 1077 CG LEU A 72 -18.901 -4.403 -7.504 1.00 0.00 C ATOM 1078 CD1 LEU A 72 -20.301 -4.993 -7.569 1.00 0.00 C ATOM 1079 CD2 LEU A 72 -17.853 -5.506 -7.551 1.00 0.00 C ATOM 0 H LEU A 72 -18.341 -0.790 -7.967 1.00 0.00 H new ATOM 0 HA LEU A 72 -16.601 -3.181 -8.165 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -19.538 -2.733 -8.677 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -18.677 -3.961 -9.584 1.00 0.00 H new ATOM 0 HG LEU A 72 -18.797 -3.870 -6.559 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -20.437 -5.699 -6.749 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -21.037 -4.193 -7.485 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -20.434 -5.511 -8.519 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -18.023 -6.205 -6.732 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -17.925 -6.036 -8.501 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -16.859 -5.068 -7.454 1.00 0.00 H new ATOM 1091 N ARG A 73 -16.137 -2.872 -10.613 1.00 0.00 N ATOM 1092 CA ARG A 73 -15.675 -2.539 -11.955 1.00 0.00 C ATOM 1093 C ARG A 73 -16.855 -2.313 -12.896 1.00 0.00 C ATOM 1094 O ARG A 73 -16.958 -1.268 -13.538 1.00 0.00 O ATOM 1095 CB ARG A 73 -14.781 -3.654 -12.501 1.00 0.00 C ATOM 1096 CG ARG A 73 -13.608 -3.993 -11.595 1.00 0.00 C ATOM 1097 CD ARG A 73 -12.385 -3.153 -11.931 1.00 0.00 C ATOM 1098 NE ARG A 73 -11.262 -3.444 -11.044 1.00 0.00 N ATOM 1099 CZ ARG A 73 -10.459 -4.492 -11.193 1.00 0.00 C ATOM 1100 NH1 ARG A 73 -10.655 -5.344 -12.189 1.00 0.00 N ATOM 1101 NH2 ARG A 73 -9.458 -4.688 -10.345 1.00 0.00 N ATOM 0 H ARG A 73 -15.738 -3.729 -10.230 1.00 0.00 H new ATOM 0 HA ARG A 73 -15.098 -1.616 -11.895 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -15.383 -4.550 -12.652 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -14.400 -3.357 -13.478 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -13.890 -3.828 -10.555 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -13.363 -5.050 -11.695 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -12.089 -3.339 -12.963 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -12.640 -2.096 -11.858 1.00 0.00 H new ATOM 0 HE ARG A 73 -11.084 -2.807 -10.267 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -11.424 -5.196 -12.843 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -10.037 -6.148 -12.302 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -9.304 -4.034 -9.578 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -8.842 -5.493 -10.460 1.00 0.00 H new ATOM 1115 N SER A 74 -17.742 -3.300 -12.972 1.00 0.00 N ATOM 1116 CA SER A 74 -18.913 -3.210 -13.837 1.00 0.00 C ATOM 1117 C SER A 74 -20.086 -2.572 -13.100 1.00 0.00 C ATOM 1118 O SER A 74 -19.998 -2.276 -11.907 1.00 0.00 O ATOM 1119 CB SER A 74 -19.307 -4.599 -14.343 1.00 0.00 C ATOM 1120 OG SER A 74 -18.209 -5.249 -14.958 1.00 0.00 O ATOM 0 H SER A 74 -17.672 -4.171 -12.445 1.00 0.00 H new ATOM 0 HA SER A 74 -18.657 -2.580 -14.689 1.00 0.00 H new ATOM 0 HB2 SER A 74 -19.671 -5.202 -13.511 1.00 0.00 H new ATOM 0 HB3 SER A 74 -20.127 -4.511 -15.056 1.00 0.00 H new ATOM 0 HG SER A 74 -18.487 -6.135 -15.271 1.00 0.00 H new ATOM 1126 N LEU A 75 -21.184 -2.363 -13.817 1.00 0.00 N ATOM 1127 CA LEU A 75 -22.377 -1.760 -13.232 1.00 0.00 C ATOM 1128 C LEU A 75 -23.408 -2.826 -12.878 1.00 0.00 C ATOM 1129 O LEU A 75 -23.937 -2.848 -11.767 1.00 0.00 O ATOM 1130 CB LEU A 75 -22.987 -0.746 -14.201 1.00 0.00 C ATOM 1131 CG LEU A 75 -24.226 -0.002 -13.702 1.00 0.00 C ATOM 1132 CD1 LEU A 75 -23.896 0.812 -12.460 1.00 0.00 C ATOM 1133 CD2 LEU A 75 -24.787 0.895 -14.796 1.00 0.00 C ATOM 0 H LEU A 75 -21.274 -2.602 -14.805 1.00 0.00 H new ATOM 0 HA LEU A 75 -22.083 -1.247 -12.316 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -22.223 -0.010 -14.454 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -23.247 -1.266 -15.123 1.00 0.00 H new ATOM 0 HG LEU A 75 -24.986 -0.738 -13.438 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -24.790 1.335 -12.119 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -23.542 0.147 -11.672 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -23.119 1.539 -12.697 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -25.668 1.416 -14.423 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -24.032 1.624 -15.092 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -25.063 0.288 -15.658 1.00 0.00 H new ATOM 1145 N ALA A 76 -23.688 -3.711 -13.830 1.00 0.00 N ATOM 1146 CA ALA A 76 -24.653 -4.783 -13.617 1.00 0.00 C ATOM 1147 C ALA A 76 -24.482 -5.409 -12.237 1.00 0.00 C ATOM 1148 O ALA A 76 -25.358 -5.295 -11.381 1.00 0.00 O ATOM 1149 CB ALA A 76 -24.512 -5.842 -14.700 1.00 0.00 C ATOM 0 H ALA A 76 -23.260 -3.706 -14.756 1.00 0.00 H new ATOM 0 HA ALA A 76 -25.654 -4.354 -13.671 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -25.238 -6.636 -14.529 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -24.691 -5.391 -15.676 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -23.505 -6.259 -14.672 1.00 0.00 H new ATOM 1155 N GLY A 77 -23.348 -6.071 -12.028 1.00 0.00 N ATOM 1156 CA GLY A 77 -23.084 -6.705 -10.750 1.00 0.00 C ATOM 1157 C GLY A 77 -23.446 -5.817 -9.576 1.00 0.00 C ATOM 1158 O GLY A 77 -24.169 -6.236 -8.673 1.00 0.00 O ATOM 0 H GLY A 77 -22.608 -6.179 -12.721 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -23.649 -7.635 -10.686 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -22.028 -6.969 -10.690 1.00 0.00 H new ATOM 1162 N MET A 78 -22.940 -4.589 -9.588 1.00 0.00 N ATOM 1163 CA MET A 78 -23.213 -3.640 -8.515 1.00 0.00 C ATOM 1164 C MET A 78 -24.715 -3.431 -8.343 1.00 0.00 C ATOM 1165 O MET A 78 -25.287 -3.782 -7.311 1.00 0.00 O ATOM 1166 CB MET A 78 -22.530 -2.301 -8.802 1.00 0.00 C ATOM 1167 CG MET A 78 -23.090 -1.146 -7.989 1.00 0.00 C ATOM 1168 SD MET A 78 -22.475 0.456 -8.542 1.00 0.00 S ATOM 1169 CE MET A 78 -20.840 0.461 -7.811 1.00 0.00 C ATOM 0 H MET A 78 -22.339 -4.227 -10.328 1.00 0.00 H new ATOM 0 HA MET A 78 -22.812 -4.053 -7.589 1.00 0.00 H new ATOM 0 HB2 MET A 78 -21.464 -2.395 -8.597 1.00 0.00 H new ATOM 0 HB3 MET A 78 -22.632 -2.071 -9.863 1.00 0.00 H new ATOM 0 HG2 MET A 78 -24.178 -1.155 -8.054 1.00 0.00 H new ATOM 0 HG3 MET A 78 -22.832 -1.287 -6.939 1.00 0.00 H new ATOM 0 HE1 MET A 78 -20.197 1.146 -8.363 1.00 0.00 H new ATOM 0 HE2 MET A 78 -20.907 0.784 -6.772 1.00 0.00 H new ATOM 0 HE3 MET A 78 -20.420 -0.544 -7.852 1.00 0.00 H new ATOM 1179 N LYS A 79 -25.348 -2.858 -9.361 1.00 0.00 N ATOM 1180 CA LYS A 79 -26.783 -2.603 -9.324 1.00 0.00 C ATOM 1181 C LYS A 79 -27.528 -3.775 -8.693 1.00 0.00 C ATOM 1182 O LYS A 79 -28.629 -3.613 -8.167 1.00 0.00 O ATOM 1183 CB LYS A 79 -27.313 -2.349 -10.737 1.00 0.00 C ATOM 1184 CG LYS A 79 -27.251 -0.891 -11.158 1.00 0.00 C ATOM 1185 CD LYS A 79 -28.274 -0.577 -12.236 1.00 0.00 C ATOM 1186 CE LYS A 79 -28.581 0.911 -12.298 1.00 0.00 C ATOM 1187 NZ LYS A 79 -29.593 1.311 -11.282 1.00 0.00 N ATOM 0 H LYS A 79 -24.889 -2.561 -10.222 1.00 0.00 H new ATOM 0 HA LYS A 79 -26.954 -1.716 -8.714 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -26.738 -2.947 -11.444 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -28.346 -2.691 -10.795 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -27.427 -0.254 -10.292 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -26.251 -0.660 -11.526 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -27.899 -0.913 -13.203 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -29.192 -1.131 -12.040 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -27.664 1.478 -12.140 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -28.945 1.166 -13.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -29.775 2.332 -11.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -30.477 0.789 -11.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -29.235 1.092 -10.330 1.00 0.00 H new ATOM 1201 N TYR A 80 -26.919 -4.955 -8.748 1.00 0.00 N ATOM 1202 CA TYR A 80 -27.525 -6.154 -8.182 1.00 0.00 C ATOM 1203 C TYR A 80 -27.226 -6.264 -6.690 1.00 0.00 C ATOM 1204 O TYR A 80 -28.071 -6.696 -5.906 1.00 0.00 O ATOM 1205 CB TYR A 80 -27.016 -7.400 -8.909 1.00 0.00 C ATOM 1206 CG TYR A 80 -27.994 -8.552 -8.894 1.00 0.00 C ATOM 1207 CD1 TYR A 80 -28.212 -9.290 -7.737 1.00 0.00 C ATOM 1208 CD2 TYR A 80 -28.702 -8.903 -10.038 1.00 0.00 C ATOM 1209 CE1 TYR A 80 -29.105 -10.344 -7.720 1.00 0.00 C ATOM 1210 CE2 TYR A 80 -29.597 -9.955 -10.029 1.00 0.00 C ATOM 1211 CZ TYR A 80 -29.795 -10.673 -8.868 1.00 0.00 C ATOM 1212 OH TYR A 80 -30.686 -11.721 -8.854 1.00 0.00 O ATOM 0 H TYR A 80 -26.007 -5.106 -9.179 1.00 0.00 H new ATOM 0 HA TYR A 80 -28.605 -6.081 -8.313 1.00 0.00 H new ATOM 0 HB2 TYR A 80 -26.790 -7.140 -9.943 1.00 0.00 H new ATOM 0 HB3 TYR A 80 -26.081 -7.722 -8.450 1.00 0.00 H new ATOM 0 HD1 TYR A 80 -27.674 -9.035 -6.836 1.00 0.00 H new ATOM 0 HD2 TYR A 80 -28.550 -8.344 -10.949 1.00 0.00 H new ATOM 0 HE1 TYR A 80 -29.262 -10.908 -6.812 1.00 0.00 H new ATOM 0 HE2 TYR A 80 -30.139 -10.214 -10.926 1.00 0.00 H new ATOM 0 HH TYR A 80 -31.088 -11.820 -9.742 1.00 0.00 H new ATOM 1222 N HIS A 81 -26.016 -5.870 -6.306 1.00 0.00 N ATOM 1223 CA HIS A 81 -25.604 -5.923 -4.907 1.00 0.00 C ATOM 1224 C HIS A 81 -26.553 -5.111 -4.030 1.00 0.00 C ATOM 1225 O HIS A 81 -26.710 -5.392 -2.842 1.00 0.00 O ATOM 1226 CB HIS A 81 -24.176 -5.398 -4.755 1.00 0.00 C ATOM 1227 CG HIS A 81 -24.105 -3.935 -4.444 1.00 0.00 C ATOM 1228 ND1 HIS A 81 -24.734 -3.200 -3.497 1.00 0.00 N flip ATOM 1229 CD2 HIS A 81 -23.314 -3.053 -5.149 1.00 0.00 C flip ATOM 1230 CE1 HIS A 81 -24.315 -1.900 -3.646 1.00 0.00 C flip ATOM 1231 NE2 HIS A 81 -23.458 -1.839 -4.649 1.00 0.00 N flip ATOM 0 H HIS A 81 -25.304 -5.511 -6.942 1.00 0.00 H new ATOM 0 HA HIS A 81 -25.638 -6.963 -4.582 1.00 0.00 H new ATOM 0 HB2 HIS A 81 -23.676 -5.954 -3.962 1.00 0.00 H new ATOM 0 HB3 HIS A 81 -23.626 -5.592 -5.676 1.00 0.00 H new ATOM 0 HD2 HIS A 81 -22.676 -3.314 -5.980 1.00 0.00 H new ATOM 0 HE1 HIS A 81 -24.634 -1.064 -3.041 1.00 0.00 H new ATOM 0 HE2 HIS A 81 -22.987 -0.997 -4.981 1.00 0.00 H new ATOM 1239 N VAL A 82 -27.183 -4.102 -4.624 1.00 0.00 N ATOM 1240 CA VAL A 82 -28.117 -3.250 -3.897 1.00 0.00 C ATOM 1241 C VAL A 82 -29.413 -3.992 -3.591 1.00 0.00 C ATOM 1242 O VAL A 82 -29.874 -4.012 -2.450 1.00 0.00 O ATOM 1243 CB VAL A 82 -28.444 -1.972 -4.691 1.00 0.00 C ATOM 1244 CG1 VAL A 82 -29.503 -1.152 -3.969 1.00 0.00 C ATOM 1245 CG2 VAL A 82 -27.184 -1.149 -4.918 1.00 0.00 C ATOM 0 H VAL A 82 -27.064 -3.855 -5.606 1.00 0.00 H new ATOM 0 HA VAL A 82 -27.631 -2.973 -2.961 1.00 0.00 H new ATOM 0 HB VAL A 82 -28.842 -2.261 -5.664 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -29.722 -0.252 -4.544 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -30.412 -1.744 -3.862 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -29.135 -0.871 -2.982 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -27.433 -0.249 -5.481 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -26.755 -0.868 -3.956 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -26.460 -1.739 -5.480 1.00 0.00 H new ATOM 1255 N MET A 83 -29.997 -4.600 -4.619 1.00 0.00 N ATOM 1256 CA MET A 83 -31.241 -5.345 -4.459 1.00 0.00 C ATOM 1257 C MET A 83 -31.015 -6.611 -3.640 1.00 0.00 C ATOM 1258 O MET A 83 -31.952 -7.167 -3.068 1.00 0.00 O ATOM 1259 CB MET A 83 -31.823 -5.705 -5.827 1.00 0.00 C ATOM 1260 CG MET A 83 -32.280 -4.498 -6.630 1.00 0.00 C ATOM 1261 SD MET A 83 -32.768 -4.927 -8.312 1.00 0.00 S ATOM 1262 CE MET A 83 -31.212 -4.729 -9.177 1.00 0.00 C ATOM 0 H MET A 83 -29.629 -4.591 -5.570 1.00 0.00 H new ATOM 0 HA MET A 83 -31.950 -4.711 -3.926 1.00 0.00 H new ATOM 0 HB2 MET A 83 -31.072 -6.249 -6.400 1.00 0.00 H new ATOM 0 HB3 MET A 83 -32.668 -6.379 -5.687 1.00 0.00 H new ATOM 0 HG2 MET A 83 -33.120 -4.025 -6.122 1.00 0.00 H new ATOM 0 HG3 MET A 83 -31.475 -3.764 -6.665 1.00 0.00 H new ATOM 0 HE1 MET A 83 -31.315 -5.094 -10.199 1.00 0.00 H new ATOM 0 HE2 MET A 83 -30.937 -3.674 -9.194 1.00 0.00 H new ATOM 0 HE3 MET A 83 -30.436 -5.298 -8.665 1.00 0.00 H new ATOM 1272 N ALA A 84 -29.766 -7.063 -3.589 1.00 0.00 N ATOM 1273 CA ALA A 84 -29.417 -8.263 -2.839 1.00 0.00 C ATOM 1274 C ALA A 84 -29.252 -7.954 -1.355 1.00 0.00 C ATOM 1275 O ALA A 84 -29.886 -8.580 -0.506 1.00 0.00 O ATOM 1276 CB ALA A 84 -28.144 -8.882 -3.396 1.00 0.00 C ATOM 0 H ALA A 84 -28.979 -6.616 -4.059 1.00 0.00 H new ATOM 0 HA ALA A 84 -30.232 -8.978 -2.946 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -27.895 -9.777 -2.826 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -28.296 -9.148 -4.442 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -27.327 -8.165 -3.319 1.00 0.00 H new ATOM 1282 N ASN A 85 -28.396 -6.984 -1.048 1.00 0.00 N ATOM 1283 CA ASN A 85 -28.147 -6.593 0.334 1.00 0.00 C ATOM 1284 C ASN A 85 -29.188 -5.586 0.811 1.00 0.00 C ATOM 1285 O ASN A 85 -29.865 -5.804 1.816 1.00 0.00 O ATOM 1286 CB ASN A 85 -26.744 -5.998 0.473 1.00 0.00 C ATOM 1287 CG ASN A 85 -25.659 -6.971 0.054 1.00 0.00 C ATOM 1288 OD1 ASN A 85 -25.420 -7.977 0.723 1.00 0.00 O ATOM 1289 ND2 ASN A 85 -24.996 -6.676 -1.058 1.00 0.00 N ATOM 0 H ASN A 85 -27.863 -6.455 -1.738 1.00 0.00 H new ATOM 0 HA ASN A 85 -28.219 -7.485 0.956 1.00 0.00 H new ATOM 0 HB2 ASN A 85 -26.673 -5.096 -0.134 1.00 0.00 H new ATOM 0 HB3 ASN A 85 -26.580 -5.699 1.508 1.00 0.00 H new ATOM 0 HD21 ASN A 85 -24.255 -7.294 -1.389 1.00 0.00 H new ATOM 0 HD22 ASN A 85 -25.228 -5.831 -1.581 1.00 0.00 H new ATOM 1296 N HIS A 86 -29.312 -4.481 0.082 1.00 0.00 N ATOM 1297 CA HIS A 86 -30.272 -3.439 0.429 1.00 0.00 C ATOM 1298 C HIS A 86 -31.646 -3.749 -0.159 1.00 0.00 C ATOM 1299 O HIS A 86 -32.267 -2.896 -0.791 1.00 0.00 O ATOM 1300 CB HIS A 86 -29.785 -2.080 -0.073 1.00 0.00 C ATOM 1301 CG HIS A 86 -28.307 -1.883 0.070 1.00 0.00 C ATOM 1302 ND1 HIS A 86 -27.620 -2.161 1.233 1.00 0.00 N ATOM 1303 CD2 HIS A 86 -27.384 -1.435 -0.813 1.00 0.00 C ATOM 1304 CE1 HIS A 86 -26.338 -1.890 1.059 1.00 0.00 C ATOM 1305 NE2 HIS A 86 -26.169 -1.449 -0.174 1.00 0.00 N ATOM 0 H HIS A 86 -28.760 -4.284 -0.753 1.00 0.00 H new ATOM 0 HA HIS A 86 -30.359 -3.407 1.515 1.00 0.00 H new ATOM 0 HB2 HIS A 86 -30.058 -1.971 -1.123 1.00 0.00 H new ATOM 0 HB3 HIS A 86 -30.303 -1.293 0.475 1.00 0.00 H new ATOM 0 HD2 HIS A 86 -27.569 -1.124 -1.831 1.00 0.00 H new ATOM 0 HE1 HIS A 86 -25.561 -2.009 1.799 1.00 0.00 H new ATOM 0 HE2 HIS A 86 -25.280 -1.165 -0.585 1.00 0.00 H new