USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 406 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 53 CYS SG : rot -140:sc= -0.433 USER MOD Set 1.2: A 54 SER OG : rot 180:sc= 0.0479 USER MOD Set 2.1: A 20 CYS SG : rot 180:sc= 0.831 USER MOD Set 2.2: A 23 CYS SG : rot -146:sc= 0.917 USER MOD Set 2.3: A 25 ASN : amide:sc= -0.438 K(o=1.4,f=-2.4!) USER MOD Set 2.4: A 26 ASN : amide:sc= -0.616 K(o=1.4,f=0.44) USER MOD Set 2.5: A 33 THR OG1 : rot -108:sc= 0.816 USER MOD Set 2.6: A 58 GLN : amide:sc= -0.198 K(o=1.4,f=-5.7!) USER MOD Set 2.7: A 59 TYR OH : rot -154:sc= 0.0993 USER MOD Set 3.1: A 18 HIS : no HD1:sc= -0.109 K(o=2,f=-10!) USER MOD Set 3.2: A 57 CYS SG : rot -135:sc= 0.308 USER MOD Set 3.3: A 60 CYS SG : rot 24:sc= 1.81 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 118:sc= 1.17 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -0.195 X(o=-0.19,f=-0.55) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 TYR OH : rot 66:sc= 0.228 USER MOD Single : A 63 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 64 LYS NZ :NH3+ -146:sc= -0.469 (180deg=-2.22!) USER MOD Single : A 69 HIS : no HD1:sc= -0.433 K(o=-0.43,f=-3.6!) USER MOD Single : A 70 HIS : no HD1:sc= 0 X(o=0,f=-0.074) USER MOD ----------------------------------------------------------------- ATOM 221 N GLY A 16 61.324 -3.633 20.572 1.00 0.00 N ATOM 222 CA GLY A 16 62.709 -3.590 20.120 1.00 0.00 C ATOM 223 C GLY A 16 63.138 -2.167 19.826 1.00 0.00 C ATOM 224 O GLY A 16 62.382 -1.385 19.243 1.00 0.00 O ATOM 0 HA2 GLY A 16 63.358 -4.019 20.883 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.823 -4.201 19.224 1.00 0.00 H new ATOM 228 N LYS A 17 64.357 -1.840 20.231 1.00 0.00 N ATOM 229 CA LYS A 17 64.887 -0.516 20.003 1.00 0.00 C ATOM 230 C LYS A 17 65.092 -0.332 18.518 1.00 0.00 C ATOM 231 O LYS A 17 64.668 0.663 17.965 1.00 0.00 O ATOM 232 CB LYS A 17 66.227 -0.342 20.746 1.00 0.00 C ATOM 233 CG LYS A 17 66.139 -0.745 22.245 1.00 0.00 C ATOM 234 CD LYS A 17 65.044 0.039 23.005 1.00 0.00 C ATOM 235 CE LYS A 17 65.290 -0.031 24.513 1.00 0.00 C ATOM 236 NZ LYS A 17 64.061 0.428 25.211 1.00 0.00 N ATOM 0 H LYS A 17 64.990 -2.475 20.717 1.00 0.00 H new ATOM 0 HA LYS A 17 64.188 0.231 20.379 1.00 0.00 H new ATOM 0 HB2 LYS A 17 66.991 -0.946 20.256 1.00 0.00 H new ATOM 0 HB3 LYS A 17 66.547 0.697 20.672 1.00 0.00 H new ATOM 0 HG2 LYS A 17 65.935 -1.813 22.319 1.00 0.00 H new ATOM 0 HG3 LYS A 17 67.103 -0.571 22.722 1.00 0.00 H new ATOM 0 HD2 LYS A 17 65.039 1.079 22.678 1.00 0.00 H new ATOM 0 HD3 LYS A 17 64.063 -0.374 22.770 1.00 0.00 H new ATOM 0 HE2 LYS A 17 65.536 -1.050 24.810 1.00 0.00 H new ATOM 0 HE3 LYS A 17 66.139 0.595 24.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 64.210 0.387 26.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 63.848 1.407 24.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 63.264 -0.188 24.952 1.00 0.00 H new ATOM 250 N HIS A 18 65.770 -1.297 17.893 1.00 0.00 N ATOM 251 CA HIS A 18 66.065 -1.245 16.449 1.00 0.00 C ATOM 252 C HIS A 18 64.838 -0.882 15.586 1.00 0.00 C ATOM 253 O HIS A 18 65.015 -0.405 14.468 1.00 0.00 O ATOM 254 CB HIS A 18 66.599 -2.609 15.971 1.00 0.00 C ATOM 255 CG HIS A 18 67.778 -2.472 15.018 1.00 0.00 C ATOM 256 ND1 HIS A 18 68.809 -3.388 15.017 1.00 0.00 N ATOM 257 CD2 HIS A 18 68.097 -1.540 14.070 1.00 0.00 C ATOM 258 CE1 HIS A 18 69.696 -2.983 14.094 1.00 0.00 C ATOM 259 NE2 HIS A 18 69.309 -1.849 13.479 1.00 0.00 N ATOM 0 H HIS A 18 66.129 -2.129 18.361 1.00 0.00 H new ATOM 0 HA HIS A 18 66.809 -0.459 16.323 1.00 0.00 H new ATOM 0 HB2 HIS A 18 66.901 -3.200 16.835 1.00 0.00 H new ATOM 0 HB3 HIS A 18 65.797 -3.156 15.475 1.00 0.00 H new ATOM 0 HD2 HIS A 18 67.489 -0.684 13.818 1.00 0.00 H new ATOM 0 HE1 HIS A 18 70.614 -3.506 13.870 1.00 0.00 H new ATOM 0 HE2 HIS A 18 69.798 -1.336 12.745 1.00 0.00 H new ATOM 266 N ILE A 19 63.620 -1.095 16.122 1.00 0.00 N ATOM 267 CA ILE A 19 62.376 -0.773 15.408 1.00 0.00 C ATOM 268 C ILE A 19 61.718 0.440 16.046 1.00 0.00 C ATOM 269 O ILE A 19 61.212 0.370 17.169 1.00 0.00 O ATOM 270 CB ILE A 19 61.392 -1.974 15.457 1.00 0.00 C ATOM 271 CG1 ILE A 19 62.010 -3.266 14.833 1.00 0.00 C ATOM 272 CG2 ILE A 19 60.033 -1.643 14.787 1.00 0.00 C ATOM 273 CD1 ILE A 19 62.403 -3.134 13.340 1.00 0.00 C ATOM 0 H ILE A 19 63.475 -1.490 17.051 1.00 0.00 H new ATOM 0 HA ILE A 19 62.620 -0.557 14.368 1.00 0.00 H new ATOM 0 HB ILE A 19 61.205 -2.169 16.513 1.00 0.00 H new ATOM 0 HG12 ILE A 19 62.895 -3.543 15.405 1.00 0.00 H new ATOM 0 HG13 ILE A 19 61.295 -4.082 14.937 1.00 0.00 H new ATOM 0 HG21 ILE A 19 59.377 -2.512 14.845 1.00 0.00 H new ATOM 0 HG22 ILE A 19 59.568 -0.803 15.303 1.00 0.00 H new ATOM 0 HG23 ILE A 19 60.197 -1.381 13.742 1.00 0.00 H new ATOM 0 HD11 ILE A 19 62.823 -4.077 12.990 1.00 0.00 H new ATOM 0 HD12 ILE A 19 61.519 -2.890 12.751 1.00 0.00 H new ATOM 0 HD13 ILE A 19 63.144 -2.342 13.227 1.00 0.00 H new ATOM 285 N CYS A 20 61.709 1.538 15.302 1.00 0.00 N ATOM 286 CA CYS A 20 61.084 2.768 15.770 1.00 0.00 C ATOM 287 C CYS A 20 59.567 2.589 15.685 1.00 0.00 C ATOM 288 O CYS A 20 59.080 1.801 14.880 1.00 0.00 O ATOM 289 CB CYS A 20 61.579 3.952 14.918 1.00 0.00 C ATOM 290 SG CYS A 20 60.627 5.445 15.294 1.00 0.00 S ATOM 0 H CYS A 20 62.127 1.602 14.374 1.00 0.00 H new ATOM 0 HA CYS A 20 61.352 2.982 16.804 1.00 0.00 H new ATOM 0 HB2 CYS A 20 62.637 4.130 15.111 1.00 0.00 H new ATOM 0 HB3 CYS A 20 61.485 3.710 13.859 1.00 0.00 H new ATOM 0 HG CYS A 20 61.061 6.431 14.567 1.00 0.00 H new ATOM 295 N ALA A 21 58.832 3.295 16.533 1.00 0.00 N ATOM 296 CA ALA A 21 57.376 3.182 16.556 1.00 0.00 C ATOM 297 C ALA A 21 56.747 3.933 15.388 1.00 0.00 C ATOM 298 O ALA A 21 55.564 3.740 15.096 1.00 0.00 O ATOM 299 CB ALA A 21 56.852 3.770 17.864 1.00 0.00 C ATOM 0 H ALA A 21 59.216 3.951 17.213 1.00 0.00 H new ATOM 0 HA ALA A 21 57.110 2.128 16.474 1.00 0.00 H new ATOM 0 HB1 ALA A 21 55.765 3.690 17.889 1.00 0.00 H new ATOM 0 HB2 ALA A 21 57.276 3.222 18.705 1.00 0.00 H new ATOM 0 HB3 ALA A 21 57.140 4.819 17.932 1.00 0.00 H new ATOM 305 N ILE A 22 57.555 4.810 14.771 1.00 0.00 N ATOM 306 CA ILE A 22 57.129 5.668 13.647 1.00 0.00 C ATOM 307 C ILE A 22 57.916 5.321 12.367 1.00 0.00 C ATOM 308 O ILE A 22 57.382 4.688 11.456 1.00 0.00 O ATOM 309 CB ILE A 22 57.357 7.168 14.038 1.00 0.00 C ATOM 310 CG1 ILE A 22 56.375 7.588 15.168 1.00 0.00 C ATOM 311 CG2 ILE A 22 57.131 8.121 12.830 1.00 0.00 C ATOM 312 CD1 ILE A 22 56.979 8.702 16.045 1.00 0.00 C ATOM 0 H ILE A 22 58.530 4.947 15.038 1.00 0.00 H new ATOM 0 HA ILE A 22 56.071 5.498 13.445 1.00 0.00 H new ATOM 0 HB ILE A 22 58.391 7.251 14.374 1.00 0.00 H new ATOM 0 HG12 ILE A 22 55.439 7.934 14.730 1.00 0.00 H new ATOM 0 HG13 ILE A 22 56.137 6.723 15.787 1.00 0.00 H new ATOM 0 HG21 ILE A 22 57.299 9.151 13.143 1.00 0.00 H new ATOM 0 HG22 ILE A 22 57.827 7.867 12.031 1.00 0.00 H new ATOM 0 HG23 ILE A 22 56.108 8.014 12.468 1.00 0.00 H new ATOM 0 HD11 ILE A 22 56.270 8.975 16.826 1.00 0.00 H new ATOM 0 HD12 ILE A 22 57.902 8.345 16.502 1.00 0.00 H new ATOM 0 HD13 ILE A 22 57.193 9.575 15.428 1.00 0.00 H new ATOM 324 N CYS A 23 59.156 5.808 12.282 1.00 0.00 N ATOM 325 CA CYS A 23 59.991 5.627 11.090 1.00 0.00 C ATOM 326 C CYS A 23 60.331 4.168 10.828 1.00 0.00 C ATOM 327 O CYS A 23 60.832 3.831 9.752 1.00 0.00 O ATOM 328 CB CYS A 23 61.288 6.412 11.254 1.00 0.00 C ATOM 329 SG CYS A 23 61.012 7.866 12.298 1.00 0.00 S ATOM 0 H CYS A 23 59.608 6.335 13.030 1.00 0.00 H new ATOM 0 HA CYS A 23 59.417 5.992 10.239 1.00 0.00 H new ATOM 0 HB2 CYS A 23 62.053 5.776 11.699 1.00 0.00 H new ATOM 0 HB3 CYS A 23 61.660 6.722 10.277 1.00 0.00 H new ATOM 0 HG CYS A 23 61.777 8.838 11.899 1.00 0.00 H new ATOM 334 N GLY A 24 60.063 3.321 11.807 1.00 0.00 N ATOM 335 CA GLY A 24 60.334 1.899 11.685 1.00 0.00 C ATOM 336 C GLY A 24 61.814 1.540 11.878 1.00 0.00 C ATOM 337 O GLY A 24 62.111 0.356 12.022 1.00 0.00 O ATOM 0 H GLY A 24 59.655 3.596 12.701 1.00 0.00 H new ATOM 0 HA2 GLY A 24 59.738 1.359 12.421 1.00 0.00 H new ATOM 0 HA3 GLY A 24 60.011 1.558 10.701 1.00 0.00 H new ATOM 341 N ASN A 25 62.740 2.531 11.859 1.00 0.00 N ATOM 342 CA ASN A 25 64.182 2.219 12.020 1.00 0.00 C ATOM 343 C ASN A 25 65.098 3.431 12.359 1.00 0.00 C ATOM 344 O ASN A 25 66.324 3.315 12.235 1.00 0.00 O ATOM 345 CB ASN A 25 64.682 1.536 10.735 1.00 0.00 C ATOM 346 CG ASN A 25 64.275 2.348 9.512 1.00 0.00 C ATOM 347 OD1 ASN A 25 64.090 3.564 9.604 1.00 0.00 O ATOM 348 ND2 ASN A 25 64.136 1.752 8.363 1.00 0.00 N ATOM 0 H ASN A 25 62.525 3.521 11.738 1.00 0.00 H new ATOM 0 HA ASN A 25 64.252 1.566 12.890 1.00 0.00 H new ATOM 0 HB2 ASN A 25 65.767 1.434 10.768 1.00 0.00 H new ATOM 0 HB3 ASN A 25 64.269 0.530 10.666 1.00 0.00 H new ATOM 0 HD21 ASN A 25 63.874 2.291 7.537 1.00 0.00 H new ATOM 0 HD22 ASN A 25 64.289 0.746 8.288 1.00 0.00 H new ATOM 355 N ASN A 26 64.540 4.549 12.853 1.00 0.00 N ATOM 356 CA ASN A 26 65.387 5.717 13.253 1.00 0.00 C ATOM 357 C ASN A 26 65.713 5.687 14.750 1.00 0.00 C ATOM 358 O ASN A 26 66.402 6.572 15.267 1.00 0.00 O ATOM 359 CB ASN A 26 64.708 7.031 12.891 1.00 0.00 C ATOM 360 CG ASN A 26 64.854 7.287 11.394 1.00 0.00 C ATOM 361 OD1 ASN A 26 65.479 8.272 11.005 1.00 0.00 O ATOM 362 ND2 ASN A 26 64.322 6.468 10.528 1.00 0.00 N ATOM 0 H ASN A 26 63.538 4.681 12.988 1.00 0.00 H new ATOM 0 HA ASN A 26 66.323 5.643 12.700 1.00 0.00 H new ATOM 0 HB2 ASN A 26 63.653 6.994 13.163 1.00 0.00 H new ATOM 0 HB3 ASN A 26 65.154 7.850 13.455 1.00 0.00 H new ATOM 0 HD21 ASN A 26 64.425 6.645 9.529 1.00 0.00 H new ATOM 0 HD22 ASN A 26 63.804 5.651 10.851 1.00 0.00 H new ATOM 369 N ALA A 27 65.221 4.662 15.438 1.00 0.00 N ATOM 370 CA ALA A 27 65.452 4.511 16.874 1.00 0.00 C ATOM 371 C ALA A 27 66.836 3.909 17.102 1.00 0.00 C ATOM 372 O ALA A 27 66.996 2.876 17.757 1.00 0.00 O ATOM 373 CB ALA A 27 64.338 3.625 17.453 1.00 0.00 C ATOM 0 H ALA A 27 64.657 3.920 15.024 1.00 0.00 H new ATOM 0 HA ALA A 27 65.426 5.476 17.381 1.00 0.00 H new ATOM 0 HB1 ALA A 27 64.493 3.500 18.525 1.00 0.00 H new ATOM 0 HB2 ALA A 27 63.371 4.096 17.278 1.00 0.00 H new ATOM 0 HB3 ALA A 27 64.359 2.649 16.967 1.00 0.00 H new ATOM 379 N GLU A 28 67.848 4.574 16.540 1.00 0.00 N ATOM 380 CA GLU A 28 69.238 4.120 16.663 1.00 0.00 C ATOM 381 C GLU A 28 70.218 5.226 16.268 1.00 0.00 C ATOM 382 O GLU A 28 71.430 5.039 16.402 1.00 0.00 O ATOM 383 CB GLU A 28 69.499 2.866 15.782 1.00 0.00 C ATOM 384 CG GLU A 28 69.577 3.216 14.276 1.00 0.00 C ATOM 385 CD GLU A 28 69.277 1.975 13.435 1.00 0.00 C ATOM 386 OE1 GLU A 28 69.575 0.883 13.886 1.00 0.00 O ATOM 387 OE2 GLU A 28 68.718 2.141 12.364 1.00 0.00 O ATOM 0 H GLU A 28 67.733 5.429 15.995 1.00 0.00 H new ATOM 0 HA GLU A 28 69.398 3.860 17.709 1.00 0.00 H new ATOM 0 HB2 GLU A 28 70.431 2.394 16.092 1.00 0.00 H new ATOM 0 HB3 GLU A 28 68.704 2.138 15.944 1.00 0.00 H new ATOM 0 HG2 GLU A 28 68.864 4.006 14.040 1.00 0.00 H new ATOM 0 HG3 GLU A 28 70.569 3.599 14.034 1.00 0.00 H new ATOM 394 N ASP A 29 69.699 6.349 15.740 1.00 0.00 N ATOM 395 CA ASP A 29 70.561 7.455 15.288 1.00 0.00 C ATOM 396 C ASP A 29 69.803 8.807 15.340 1.00 0.00 C ATOM 397 O ASP A 29 69.280 9.185 16.385 1.00 0.00 O ATOM 398 CB ASP A 29 71.096 7.138 13.857 1.00 0.00 C ATOM 399 CG ASP A 29 72.244 8.087 13.468 1.00 0.00 C ATOM 400 OD1 ASP A 29 72.474 9.028 14.205 1.00 0.00 O ATOM 401 OD2 ASP A 29 72.899 7.821 12.469 1.00 0.00 O ATOM 0 H ASP A 29 68.700 6.514 15.617 1.00 0.00 H new ATOM 0 HA ASP A 29 71.413 7.551 15.961 1.00 0.00 H new ATOM 0 HB2 ASP A 29 71.445 6.106 13.817 1.00 0.00 H new ATOM 0 HB3 ASP A 29 70.285 7.229 13.134 1.00 0.00 H new ATOM 406 N TYR A 30 69.763 9.532 14.218 1.00 0.00 N ATOM 407 CA TYR A 30 69.090 10.820 14.148 1.00 0.00 C ATOM 408 C TYR A 30 67.585 10.621 14.181 1.00 0.00 C ATOM 409 O TYR A 30 67.081 9.656 13.603 1.00 0.00 O ATOM 410 CB TYR A 30 69.484 11.519 12.842 1.00 0.00 C ATOM 411 CG TYR A 30 70.994 11.797 12.831 1.00 0.00 C ATOM 412 CD1 TYR A 30 71.483 12.883 13.567 1.00 0.00 C ATOM 413 CD2 TYR A 30 71.871 10.992 12.102 1.00 0.00 C ATOM 414 CE1 TYR A 30 72.859 13.156 13.573 1.00 0.00 C ATOM 415 CE2 TYR A 30 73.243 11.263 12.110 1.00 0.00 C ATOM 416 CZ TYR A 30 73.741 12.351 12.844 1.00 0.00 C ATOM 417 OH TYR A 30 75.096 12.615 12.852 1.00 0.00 O ATOM 0 H TYR A 30 70.195 9.240 13.341 1.00 0.00 H new ATOM 0 HA TYR A 30 69.386 11.431 15.001 1.00 0.00 H new ATOM 0 HB2 TYR A 30 69.214 10.895 11.990 1.00 0.00 H new ATOM 0 HB3 TYR A 30 68.933 12.454 12.739 1.00 0.00 H new ATOM 0 HD1 TYR A 30 70.804 13.508 14.128 1.00 0.00 H new ATOM 0 HD2 TYR A 30 71.489 10.159 11.531 1.00 0.00 H new ATOM 0 HE1 TYR A 30 73.239 13.991 14.143 1.00 0.00 H new ATOM 0 HE2 TYR A 30 73.920 10.634 11.551 1.00 0.00 H new ATOM 0 HH TYR A 30 75.561 11.957 12.294 1.00 0.00 H new ATOM 427 N LYS A 31 66.900 11.538 14.877 1.00 0.00 N ATOM 428 CA LYS A 31 65.443 11.504 15.042 1.00 0.00 C ATOM 429 C LYS A 31 64.808 12.643 14.242 1.00 0.00 C ATOM 430 O LYS A 31 63.947 13.372 14.739 1.00 0.00 O ATOM 431 CB LYS A 31 65.110 11.646 16.549 1.00 0.00 C ATOM 432 CG LYS A 31 65.629 10.421 17.355 1.00 0.00 C ATOM 433 CD LYS A 31 65.265 10.565 18.859 1.00 0.00 C ATOM 434 CE LYS A 31 65.770 9.357 19.670 1.00 0.00 C ATOM 435 NZ LYS A 31 65.406 9.553 21.101 1.00 0.00 N ATOM 0 H LYS A 31 67.345 12.328 15.344 1.00 0.00 H new ATOM 0 HA LYS A 31 65.044 10.560 14.672 1.00 0.00 H new ATOM 0 HB2 LYS A 31 65.559 12.559 16.939 1.00 0.00 H new ATOM 0 HB3 LYS A 31 64.032 11.741 16.679 1.00 0.00 H new ATOM 0 HG2 LYS A 31 65.194 9.505 16.956 1.00 0.00 H new ATOM 0 HG3 LYS A 31 66.710 10.336 17.243 1.00 0.00 H new ATOM 0 HD2 LYS A 31 65.702 11.481 19.256 1.00 0.00 H new ATOM 0 HD3 LYS A 31 64.184 10.654 18.968 1.00 0.00 H new ATOM 0 HE2 LYS A 31 65.327 8.436 19.291 1.00 0.00 H new ATOM 0 HE3 LYS A 31 66.850 9.258 19.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 65.742 8.742 21.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 65.849 10.425 21.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 64.373 9.629 21.189 1.00 0.00 H new ATOM 449 N HIS A 32 65.249 12.790 12.991 1.00 0.00 N ATOM 450 CA HIS A 32 64.725 13.841 12.117 1.00 0.00 C ATOM 451 C HIS A 32 63.396 13.433 11.494 1.00 0.00 C ATOM 452 O HIS A 32 62.509 14.270 11.320 1.00 0.00 O ATOM 453 CB HIS A 32 65.714 14.141 10.995 1.00 0.00 C ATOM 454 CG HIS A 32 66.667 15.215 11.439 1.00 0.00 C ATOM 455 ND1 HIS A 32 67.794 14.930 12.190 1.00 0.00 N ATOM 456 CD2 HIS A 32 66.676 16.576 11.247 1.00 0.00 C ATOM 457 CE1 HIS A 32 68.434 16.092 12.422 1.00 0.00 C ATOM 458 NE2 HIS A 32 67.793 17.127 11.872 1.00 0.00 N ATOM 0 H HIS A 32 65.962 12.199 12.563 1.00 0.00 H new ATOM 0 HA HIS A 32 64.574 14.728 12.732 1.00 0.00 H new ATOM 0 HB2 HIS A 32 66.265 13.238 10.731 1.00 0.00 H new ATOM 0 HB3 HIS A 32 65.179 14.462 10.101 1.00 0.00 H new ATOM 0 HD2 HIS A 32 65.932 17.133 10.697 1.00 0.00 H new ATOM 0 HE1 HIS A 32 69.353 16.177 12.984 1.00 0.00 H new ATOM 0 HE2 HIS A 32 68.063 18.110 11.903 1.00 0.00 H new ATOM 466 N THR A 33 63.280 12.152 11.149 1.00 0.00 N ATOM 467 CA THR A 33 62.068 11.634 10.517 1.00 0.00 C ATOM 468 C THR A 33 60.981 11.388 11.556 1.00 0.00 C ATOM 469 O THR A 33 59.825 11.146 11.208 1.00 0.00 O ATOM 470 CB THR A 33 62.378 10.323 9.789 1.00 0.00 C ATOM 471 OG1 THR A 33 63.136 9.492 10.647 1.00 0.00 O ATOM 472 CG2 THR A 33 63.170 10.595 8.503 1.00 0.00 C ATOM 0 H THR A 33 64.009 11.454 11.296 1.00 0.00 H new ATOM 0 HA THR A 33 61.712 12.376 9.802 1.00 0.00 H new ATOM 0 HB THR A 33 61.443 9.832 9.520 1.00 0.00 H new ATOM 0 HG1 THR A 33 64.059 9.442 10.323 1.00 0.00 H new ATOM 0 HG21 THR A 33 63.381 9.652 7.999 1.00 0.00 H new ATOM 0 HG22 THR A 33 62.584 11.235 7.844 1.00 0.00 H new ATOM 0 HG23 THR A 33 64.108 11.091 8.752 1.00 0.00 H new ATOM 480 N ASP A 34 61.352 11.436 12.829 1.00 0.00 N ATOM 481 CA ASP A 34 60.373 11.204 13.891 1.00 0.00 C ATOM 482 C ASP A 34 59.313 12.297 13.878 1.00 0.00 C ATOM 483 O ASP A 34 58.138 12.041 14.143 1.00 0.00 O ATOM 484 CB ASP A 34 61.059 11.175 15.263 1.00 0.00 C ATOM 485 CG ASP A 34 61.615 9.782 15.568 1.00 0.00 C ATOM 486 OD1 ASP A 34 60.831 8.856 15.638 1.00 0.00 O ATOM 487 OD2 ASP A 34 62.818 9.660 15.711 1.00 0.00 O ATOM 0 H ASP A 34 62.301 11.629 13.150 1.00 0.00 H new ATOM 0 HA ASP A 34 59.900 10.239 13.711 1.00 0.00 H new ATOM 0 HB2 ASP A 34 61.867 11.906 15.285 1.00 0.00 H new ATOM 0 HB3 ASP A 34 60.347 11.464 16.036 1.00 0.00 H new ATOM 492 N MET A 35 59.737 13.515 13.572 1.00 0.00 N ATOM 493 CA MET A 35 58.810 14.643 13.527 1.00 0.00 C ATOM 494 C MET A 35 57.816 14.474 12.379 1.00 0.00 C ATOM 495 O MET A 35 56.630 14.770 12.533 1.00 0.00 O ATOM 496 CB MET A 35 59.583 15.963 13.355 1.00 0.00 C ATOM 497 CG MET A 35 60.255 16.382 14.678 1.00 0.00 C ATOM 498 SD MET A 35 59.055 17.217 15.765 1.00 0.00 S ATOM 499 CE MET A 35 59.400 18.938 15.303 1.00 0.00 C ATOM 0 H MET A 35 60.705 13.749 13.353 1.00 0.00 H new ATOM 0 HA MET A 35 58.260 14.672 14.468 1.00 0.00 H new ATOM 0 HB2 MET A 35 60.339 15.848 12.579 1.00 0.00 H new ATOM 0 HB3 MET A 35 58.903 16.747 13.023 1.00 0.00 H new ATOM 0 HG2 MET A 35 60.661 15.504 15.181 1.00 0.00 H new ATOM 0 HG3 MET A 35 61.093 17.048 14.472 1.00 0.00 H new ATOM 0 HE1 MET A 35 58.753 19.604 15.873 1.00 0.00 H new ATOM 0 HE2 MET A 35 60.442 19.171 15.520 1.00 0.00 H new ATOM 0 HE3 MET A 35 59.212 19.073 14.238 1.00 0.00 H new ATOM 509 N ASP A 36 58.322 13.994 11.238 1.00 0.00 N ATOM 510 CA ASP A 36 57.498 13.779 10.047 1.00 0.00 C ATOM 511 C ASP A 36 56.792 12.427 10.109 1.00 0.00 C ATOM 512 O ASP A 36 57.436 11.378 10.064 1.00 0.00 O ATOM 513 CB ASP A 36 58.380 13.834 8.797 1.00 0.00 C ATOM 514 CG ASP A 36 57.521 13.666 7.547 1.00 0.00 C ATOM 515 OD1 ASP A 36 56.689 14.527 7.300 1.00 0.00 O ATOM 516 OD2 ASP A 36 57.704 12.681 6.852 1.00 0.00 O ATOM 0 H ASP A 36 59.304 13.746 11.116 1.00 0.00 H new ATOM 0 HA ASP A 36 56.743 14.564 10.005 1.00 0.00 H new ATOM 0 HB2 ASP A 36 58.912 14.785 8.758 1.00 0.00 H new ATOM 0 HB3 ASP A 36 59.134 13.048 8.839 1.00 0.00 H new ATOM 521 N LEU A 37 55.467 12.470 10.205 1.00 0.00 N ATOM 522 CA LEU A 37 54.658 11.255 10.268 1.00 0.00 C ATOM 523 C LEU A 37 54.601 10.624 8.881 1.00 0.00 C ATOM 524 O LEU A 37 54.784 11.320 7.878 1.00 0.00 O ATOM 525 CB LEU A 37 53.220 11.575 10.736 1.00 0.00 C ATOM 526 CG LEU A 37 53.194 12.550 11.958 1.00 0.00 C ATOM 527 CD1 LEU A 37 51.755 12.731 12.472 1.00 0.00 C ATOM 528 CD2 LEU A 37 54.058 12.047 13.133 1.00 0.00 C ATOM 0 H LEU A 37 54.928 13.335 10.241 1.00 0.00 H new ATOM 0 HA LEU A 37 55.113 10.569 10.982 1.00 0.00 H new ATOM 0 HB2 LEU A 37 52.662 12.017 9.910 1.00 0.00 H new ATOM 0 HB3 LEU A 37 52.713 10.648 11.004 1.00 0.00 H new ATOM 0 HG LEU A 37 53.602 13.496 11.601 1.00 0.00 H new ATOM 0 HD11 LEU A 37 51.756 13.413 13.323 1.00 0.00 H new ATOM 0 HD12 LEU A 37 51.134 13.143 11.677 1.00 0.00 H new ATOM 0 HD13 LEU A 37 51.355 11.765 12.781 1.00 0.00 H new ATOM 0 HD21 LEU A 37 54.005 12.761 13.955 1.00 0.00 H new ATOM 0 HD22 LEU A 37 53.687 11.078 13.469 1.00 0.00 H new ATOM 0 HD23 LEU A 37 55.093 11.946 12.806 1.00 0.00 H new ATOM 540 N THR A 38 54.363 9.307 8.854 1.00 0.00 N ATOM 541 CA THR A 38 54.289 8.534 7.604 1.00 0.00 C ATOM 542 C THR A 38 53.079 7.610 7.624 1.00 0.00 C ATOM 543 O THR A 38 52.608 7.198 8.686 1.00 0.00 O ATOM 544 CB THR A 38 55.568 7.696 7.431 1.00 0.00 C ATOM 545 OG1 THR A 38 55.559 6.629 8.367 1.00 0.00 O ATOM 546 CG2 THR A 38 56.822 8.556 7.666 1.00 0.00 C ATOM 0 H THR A 38 54.216 8.747 9.694 1.00 0.00 H new ATOM 0 HA THR A 38 54.193 9.230 6.770 1.00 0.00 H new ATOM 0 HB THR A 38 55.593 7.308 6.413 1.00 0.00 H new ATOM 0 HG1 THR A 38 55.554 5.774 7.888 1.00 0.00 H new ATOM 0 HG21 THR A 38 57.713 7.942 7.538 1.00 0.00 H new ATOM 0 HG22 THR A 38 56.840 9.376 6.948 1.00 0.00 H new ATOM 0 HG23 THR A 38 56.802 8.960 8.678 1.00 0.00 H new ATOM 554 N TYR A 39 52.578 7.293 6.436 1.00 0.00 N ATOM 555 CA TYR A 39 51.415 6.424 6.311 1.00 0.00 C ATOM 556 C TYR A 39 51.707 5.032 6.856 1.00 0.00 C ATOM 557 O TYR A 39 50.857 4.439 7.527 1.00 0.00 O ATOM 558 CB TYR A 39 50.998 6.317 4.842 1.00 0.00 C ATOM 559 CG TYR A 39 50.511 7.686 4.354 1.00 0.00 C ATOM 560 CD1 TYR A 39 49.161 8.041 4.490 1.00 0.00 C ATOM 561 CD2 TYR A 39 51.415 8.589 3.780 1.00 0.00 C ATOM 562 CE1 TYR A 39 48.723 9.289 4.048 1.00 0.00 C ATOM 563 CE2 TYR A 39 50.972 9.839 3.341 1.00 0.00 C ATOM 564 CZ TYR A 39 49.626 10.191 3.474 1.00 0.00 C ATOM 565 OH TYR A 39 49.188 11.426 3.041 1.00 0.00 O ATOM 0 H TYR A 39 52.957 7.623 5.549 1.00 0.00 H new ATOM 0 HA TYR A 39 50.605 6.862 6.894 1.00 0.00 H new ATOM 0 HB2 TYR A 39 51.840 5.980 4.237 1.00 0.00 H new ATOM 0 HB3 TYR A 39 50.207 5.575 4.729 1.00 0.00 H new ATOM 0 HD1 TYR A 39 48.462 7.349 4.936 1.00 0.00 H new ATOM 0 HD2 TYR A 39 52.455 8.319 3.677 1.00 0.00 H new ATOM 0 HE1 TYR A 39 47.683 9.561 4.149 1.00 0.00 H new ATOM 0 HE2 TYR A 39 51.670 10.534 2.898 1.00 0.00 H new ATOM 0 HH TYR A 39 49.943 11.929 2.669 1.00 0.00 H new ATOM 575 N THR A 40 52.911 4.525 6.543 1.00 0.00 N ATOM 576 CA THR A 40 53.354 3.193 6.977 1.00 0.00 C ATOM 577 C THR A 40 54.794 3.261 7.476 1.00 0.00 C ATOM 578 O THR A 40 55.550 4.157 7.097 1.00 0.00 O ATOM 579 CB THR A 40 53.265 2.194 5.810 1.00 0.00 C ATOM 580 OG1 THR A 40 54.289 2.476 4.868 1.00 0.00 O ATOM 581 CG2 THR A 40 51.897 2.290 5.112 1.00 0.00 C ATOM 0 H THR A 40 53.601 5.026 5.984 1.00 0.00 H new ATOM 0 HA THR A 40 52.704 2.857 7.785 1.00 0.00 H new ATOM 0 HB THR A 40 53.387 1.186 6.207 1.00 0.00 H new ATOM 0 HG1 THR A 40 54.234 1.839 4.125 1.00 0.00 H new ATOM 0 HG21 THR A 40 51.857 1.575 4.290 1.00 0.00 H new ATOM 0 HG22 THR A 40 51.107 2.065 5.828 1.00 0.00 H new ATOM 0 HG23 THR A 40 51.757 3.298 4.722 1.00 0.00 H new ATOM 589 N ASP A 41 55.149 2.300 8.336 1.00 0.00 N ATOM 590 CA ASP A 41 56.489 2.219 8.923 1.00 0.00 C ATOM 591 C ASP A 41 57.457 1.480 7.997 1.00 0.00 C ATOM 592 O ASP A 41 58.514 1.026 8.448 1.00 0.00 O ATOM 593 CB ASP A 41 56.407 1.475 10.261 1.00 0.00 C ATOM 594 CG ASP A 41 55.324 2.089 11.149 1.00 0.00 C ATOM 595 OD1 ASP A 41 55.032 3.254 10.972 1.00 0.00 O ATOM 596 OD2 ASP A 41 54.804 1.371 11.995 1.00 0.00 O ATOM 0 H ASP A 41 54.518 1.560 8.643 1.00 0.00 H new ATOM 0 HA ASP A 41 56.861 3.233 9.071 1.00 0.00 H new ATOM 0 HB2 ASP A 41 56.188 0.422 10.085 1.00 0.00 H new ATOM 0 HB3 ASP A 41 57.371 1.520 10.769 1.00 0.00 H new ATOM 601 N ARG A 42 57.077 1.376 6.713 1.00 0.00 N ATOM 602 CA ARG A 42 57.888 0.700 5.685 1.00 0.00 C ATOM 603 C ARG A 42 58.122 1.647 4.513 1.00 0.00 C ATOM 604 O ARG A 42 57.235 2.405 4.122 1.00 0.00 O ATOM 605 CB ARG A 42 57.167 -0.566 5.178 1.00 0.00 C ATOM 606 CG ARG A 42 57.091 -1.641 6.293 1.00 0.00 C ATOM 607 CD ARG A 42 56.256 -2.850 5.834 1.00 0.00 C ATOM 608 NE ARG A 42 54.850 -2.476 5.717 1.00 0.00 N ATOM 609 CZ ARG A 42 53.938 -3.312 5.245 1.00 0.00 C ATOM 610 NH1 ARG A 42 54.282 -4.512 4.870 1.00 0.00 N ATOM 611 NH2 ARG A 42 52.694 -2.934 5.154 1.00 0.00 N ATOM 0 H ARG A 42 56.200 1.757 6.358 1.00 0.00 H new ATOM 0 HA ARG A 42 58.843 0.414 6.126 1.00 0.00 H new ATOM 0 HB2 ARG A 42 56.161 -0.309 4.846 1.00 0.00 H new ATOM 0 HB3 ARG A 42 57.695 -0.969 4.314 1.00 0.00 H new ATOM 0 HG2 ARG A 42 58.097 -1.968 6.558 1.00 0.00 H new ATOM 0 HG3 ARG A 42 56.650 -1.209 7.191 1.00 0.00 H new ATOM 0 HD2 ARG A 42 56.625 -3.213 4.874 1.00 0.00 H new ATOM 0 HD3 ARG A 42 56.364 -3.668 6.547 1.00 0.00 H new ATOM 0 HE ARG A 42 54.561 -1.542 6.008 1.00 0.00 H new ATOM 0 HH11 ARG A 42 55.255 -4.809 4.940 1.00 0.00 H new ATOM 0 HH12 ARG A 42 53.578 -5.154 4.507 1.00 0.00 H new ATOM 0 HH21 ARG A 42 52.424 -1.995 5.446 1.00 0.00 H new ATOM 0 HH22 ARG A 42 51.991 -3.577 4.791 1.00 0.00 H new ATOM 625 N ASP A 43 59.331 1.592 3.964 1.00 0.00 N ATOM 626 CA ASP A 43 59.696 2.442 2.839 1.00 0.00 C ATOM 627 C ASP A 43 58.952 2.007 1.585 1.00 0.00 C ATOM 628 O ASP A 43 58.675 0.822 1.397 1.00 0.00 O ATOM 629 CB ASP A 43 61.208 2.369 2.596 1.00 0.00 C ATOM 630 CG ASP A 43 61.966 2.956 3.786 1.00 0.00 C ATOM 631 OD1 ASP A 43 61.752 4.123 4.084 1.00 0.00 O ATOM 632 OD2 ASP A 43 62.746 2.232 4.375 1.00 0.00 O ATOM 0 H ASP A 43 60.073 0.968 4.280 1.00 0.00 H new ATOM 0 HA ASP A 43 59.420 3.470 3.075 1.00 0.00 H new ATOM 0 HB2 ASP A 43 61.508 1.333 2.440 1.00 0.00 H new ATOM 0 HB3 ASP A 43 61.464 2.915 1.688 1.00 0.00 H new ATOM 637 N TYR A 44 58.629 2.975 0.732 1.00 0.00 N ATOM 638 CA TYR A 44 57.910 2.687 -0.502 1.00 0.00 C ATOM 639 C TYR A 44 58.718 1.741 -1.380 1.00 0.00 C ATOM 640 O TYR A 44 58.171 0.784 -1.934 1.00 0.00 O ATOM 641 CB TYR A 44 57.641 3.982 -1.268 1.00 0.00 C ATOM 642 CG TYR A 44 56.722 4.886 -0.439 1.00 0.00 C ATOM 643 CD1 TYR A 44 55.333 4.782 -0.572 1.00 0.00 C ATOM 644 CD2 TYR A 44 57.272 5.817 0.451 1.00 0.00 C ATOM 645 CE1 TYR A 44 54.490 5.610 0.184 1.00 0.00 C ATOM 646 CE2 TYR A 44 56.431 6.644 1.204 1.00 0.00 C ATOM 647 CZ TYR A 44 55.037 6.541 1.070 1.00 0.00 C ATOM 648 OH TYR A 44 54.210 7.357 1.816 1.00 0.00 O ATOM 0 H TYR A 44 58.853 3.960 0.873 1.00 0.00 H new ATOM 0 HA TYR A 44 56.963 2.214 -0.244 1.00 0.00 H new ATOM 0 HB2 TYR A 44 58.580 4.495 -1.478 1.00 0.00 H new ATOM 0 HB3 TYR A 44 57.178 3.759 -2.229 1.00 0.00 H new ATOM 0 HD1 TYR A 44 54.909 4.063 -1.258 1.00 0.00 H new ATOM 0 HD2 TYR A 44 58.344 5.897 0.556 1.00 0.00 H new ATOM 0 HE1 TYR A 44 53.418 5.528 0.081 1.00 0.00 H new ATOM 0 HE2 TYR A 44 56.855 7.363 1.890 1.00 0.00 H new ATOM 0 HH TYR A 44 54.754 7.945 2.381 1.00 0.00 H new ATOM 658 N LYS A 45 60.022 2.022 -1.498 1.00 0.00 N ATOM 659 CA LYS A 45 60.929 1.195 -2.300 1.00 0.00 C ATOM 660 C LYS A 45 62.360 1.334 -1.777 1.00 0.00 C ATOM 661 O LYS A 45 62.884 2.447 -1.682 1.00 0.00 O ATOM 662 CB LYS A 45 60.876 1.629 -3.788 1.00 0.00 C ATOM 663 CG LYS A 45 61.393 0.504 -4.731 1.00 0.00 C ATOM 664 CD LYS A 45 61.330 0.950 -6.215 1.00 0.00 C ATOM 665 CE LYS A 45 61.854 -0.165 -7.143 1.00 0.00 C ATOM 666 NZ LYS A 45 61.799 0.306 -8.553 1.00 0.00 N ATOM 0 H LYS A 45 60.472 2.818 -1.046 1.00 0.00 H new ATOM 0 HA LYS A 45 60.614 0.154 -2.221 1.00 0.00 H new ATOM 0 HB2 LYS A 45 59.852 1.887 -4.056 1.00 0.00 H new ATOM 0 HB3 LYS A 45 61.478 2.527 -3.928 1.00 0.00 H new ATOM 0 HG2 LYS A 45 62.419 0.247 -4.468 1.00 0.00 H new ATOM 0 HG3 LYS A 45 60.794 -0.396 -4.592 1.00 0.00 H new ATOM 0 HD2 LYS A 45 60.303 1.199 -6.482 1.00 0.00 H new ATOM 0 HD3 LYS A 45 61.923 1.854 -6.354 1.00 0.00 H new ATOM 0 HE2 LYS A 45 62.877 -0.427 -6.874 1.00 0.00 H new ATOM 0 HE3 LYS A 45 61.252 -1.066 -7.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 62.151 -0.443 -9.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 60.816 0.536 -8.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 62.391 1.155 -8.659 1.00 0.00 H new ATOM 680 N ASN A 46 62.979 0.188 -1.464 1.00 0.00 N ATOM 681 CA ASN A 46 64.359 0.144 -0.965 1.00 0.00 C ATOM 682 C ASN A 46 65.335 0.016 -2.131 1.00 0.00 C ATOM 683 O ASN A 46 65.645 -1.088 -2.578 1.00 0.00 O ATOM 684 CB ASN A 46 64.533 -1.056 -0.022 1.00 0.00 C ATOM 685 CG ASN A 46 63.736 -0.845 1.267 1.00 0.00 C ATOM 686 OD1 ASN A 46 63.884 0.183 1.926 1.00 0.00 O ATOM 687 ND2 ASN A 46 62.903 -1.768 1.672 1.00 0.00 N ATOM 0 H ASN A 46 62.540 -0.729 -1.549 1.00 0.00 H new ATOM 0 HA ASN A 46 64.566 1.067 -0.423 1.00 0.00 H new ATOM 0 HB2 ASN A 46 64.199 -1.967 -0.518 1.00 0.00 H new ATOM 0 HB3 ASN A 46 65.589 -1.190 0.214 1.00 0.00 H new ATOM 0 HD21 ASN A 46 62.375 -1.636 2.535 1.00 0.00 H new ATOM 0 HD22 ASN A 46 62.781 -2.620 1.125 1.00 0.00 H new ATOM 694 N CYS A 47 65.813 1.157 -2.620 1.00 0.00 N ATOM 695 CA CYS A 47 66.750 1.165 -3.739 1.00 0.00 C ATOM 696 C CYS A 47 68.084 0.540 -3.338 1.00 0.00 C ATOM 697 O CYS A 47 68.549 -0.402 -3.982 1.00 0.00 O ATOM 698 CB CYS A 47 66.983 2.602 -4.204 1.00 0.00 C ATOM 699 SG CYS A 47 65.410 3.326 -4.732 1.00 0.00 S ATOM 0 H CYS A 47 65.569 2.081 -2.263 1.00 0.00 H new ATOM 0 HA CYS A 47 66.320 0.577 -4.550 1.00 0.00 H new ATOM 0 HB2 CYS A 47 67.414 3.192 -3.395 1.00 0.00 H new ATOM 0 HB3 CYS A 47 67.698 2.618 -5.027 1.00 0.00 H new ATOM 0 HG CYS A 47 65.606 4.549 -5.126 1.00 0.00 H new ATOM 705 N GLU A 48 68.680 1.070 -2.265 1.00 0.00 N ATOM 706 CA GLU A 48 69.962 0.570 -1.759 1.00 0.00 C ATOM 707 C GLU A 48 69.736 -0.675 -0.905 1.00 0.00 C ATOM 708 O GLU A 48 68.717 -0.787 -0.222 1.00 0.00 O ATOM 709 CB GLU A 48 70.655 1.655 -0.911 1.00 0.00 C ATOM 710 CG GLU A 48 71.217 2.778 -1.808 1.00 0.00 C ATOM 711 CD GLU A 48 72.591 2.396 -2.368 1.00 0.00 C ATOM 712 OE1 GLU A 48 73.516 2.266 -1.584 1.00 0.00 O ATOM 713 OE2 GLU A 48 72.688 2.245 -3.574 1.00 0.00 O ATOM 0 H GLU A 48 68.294 1.847 -1.729 1.00 0.00 H new ATOM 0 HA GLU A 48 70.598 0.316 -2.607 1.00 0.00 H new ATOM 0 HB2 GLU A 48 69.945 2.074 -0.198 1.00 0.00 H new ATOM 0 HB3 GLU A 48 71.463 1.209 -0.331 1.00 0.00 H new ATOM 0 HG2 GLU A 48 70.527 2.973 -2.629 1.00 0.00 H new ATOM 0 HG3 GLU A 48 71.298 3.701 -1.234 1.00 0.00 H new ATOM 720 N SER A 49 70.688 -1.612 -0.957 1.00 0.00 N ATOM 721 CA SER A 49 70.587 -2.853 -0.185 1.00 0.00 C ATOM 722 C SER A 49 71.944 -3.554 -0.108 1.00 0.00 C ATOM 723 O SER A 49 72.805 -3.326 -0.958 1.00 0.00 O ATOM 724 CB SER A 49 69.573 -3.789 -0.845 1.00 0.00 C ATOM 725 OG SER A 49 69.916 -3.955 -2.215 1.00 0.00 O ATOM 0 H SER A 49 71.533 -1.535 -1.523 1.00 0.00 H new ATOM 0 HA SER A 49 70.261 -2.605 0.825 1.00 0.00 H new ATOM 0 HB2 SER A 49 69.568 -4.754 -0.339 1.00 0.00 H new ATOM 0 HB3 SER A 49 68.568 -3.377 -0.756 1.00 0.00 H new ATOM 0 HG SER A 49 69.271 -4.555 -2.643 1.00 0.00 H new ATOM 731 N TYR A 50 72.108 -4.414 0.912 1.00 0.00 N ATOM 732 CA TYR A 50 73.343 -5.175 1.113 1.00 0.00 C ATOM 733 C TYR A 50 73.042 -6.503 1.804 1.00 0.00 C ATOM 734 O TYR A 50 72.117 -6.604 2.612 1.00 0.00 O ATOM 735 CB TYR A 50 74.336 -4.369 1.955 1.00 0.00 C ATOM 736 CG TYR A 50 75.158 -3.442 1.049 1.00 0.00 C ATOM 737 CD1 TYR A 50 76.307 -3.935 0.408 1.00 0.00 C ATOM 738 CD2 TYR A 50 74.767 -2.112 0.856 1.00 0.00 C ATOM 739 CE1 TYR A 50 77.059 -3.093 -0.419 1.00 0.00 C ATOM 740 CE2 TYR A 50 75.521 -1.275 0.026 1.00 0.00 C ATOM 741 CZ TYR A 50 76.668 -1.761 -0.612 1.00 0.00 C ATOM 742 OH TYR A 50 77.409 -0.933 -1.431 1.00 0.00 O ATOM 0 H TYR A 50 71.390 -4.597 1.613 1.00 0.00 H new ATOM 0 HA TYR A 50 73.785 -5.374 0.137 1.00 0.00 H new ATOM 0 HB2 TYR A 50 73.801 -3.782 2.701 1.00 0.00 H new ATOM 0 HB3 TYR A 50 74.999 -5.044 2.496 1.00 0.00 H new ATOM 0 HD1 TYR A 50 76.609 -4.962 0.553 1.00 0.00 H new ATOM 0 HD2 TYR A 50 73.884 -1.732 1.348 1.00 0.00 H new ATOM 0 HE1 TYR A 50 77.944 -3.471 -0.910 1.00 0.00 H new ATOM 0 HE2 TYR A 50 75.217 -0.250 -0.123 1.00 0.00 H new ATOM 0 HH TYR A 50 76.998 -0.044 -1.455 1.00 0.00 H new ATOM 752 N HIS A 51 73.835 -7.512 1.476 1.00 0.00 N ATOM 753 CA HIS A 51 73.671 -8.838 2.053 1.00 0.00 C ATOM 754 C HIS A 51 73.977 -8.825 3.547 1.00 0.00 C ATOM 755 O HIS A 51 73.402 -9.593 4.320 1.00 0.00 O ATOM 756 CB HIS A 51 74.610 -9.821 1.347 1.00 0.00 C ATOM 757 CG HIS A 51 73.882 -10.485 0.212 1.00 0.00 C ATOM 758 ND1 HIS A 51 73.678 -9.857 -1.009 1.00 0.00 N ATOM 759 CD2 HIS A 51 73.286 -11.716 0.101 1.00 0.00 C ATOM 760 CE1 HIS A 51 72.989 -10.707 -1.793 1.00 0.00 C ATOM 761 NE2 HIS A 51 72.725 -11.856 -1.161 1.00 0.00 N ATOM 0 H HIS A 51 74.603 -7.437 0.809 1.00 0.00 H new ATOM 0 HA HIS A 51 72.635 -9.149 1.916 1.00 0.00 H new ATOM 0 HB2 HIS A 51 75.488 -9.295 0.972 1.00 0.00 H new ATOM 0 HB3 HIS A 51 74.965 -10.571 2.053 1.00 0.00 H new ATOM 0 HD2 HIS A 51 73.258 -12.464 0.879 1.00 0.00 H new ATOM 0 HE1 HIS A 51 72.687 -10.488 -2.807 1.00 0.00 H new ATOM 0 HE2 HIS A 51 72.220 -12.662 -1.528 1.00 0.00 H new ATOM 769 N LYS A 52 74.916 -7.969 3.939 1.00 0.00 N ATOM 770 CA LYS A 52 75.326 -7.884 5.337 1.00 0.00 C ATOM 771 C LYS A 52 74.187 -7.380 6.218 1.00 0.00 C ATOM 772 O LYS A 52 73.939 -7.955 7.281 1.00 0.00 O ATOM 773 CB LYS A 52 76.541 -6.947 5.479 1.00 0.00 C ATOM 774 CG LYS A 52 77.777 -7.537 4.744 1.00 0.00 C ATOM 775 CD LYS A 52 78.993 -6.583 4.848 1.00 0.00 C ATOM 776 CE LYS A 52 80.213 -7.174 4.109 1.00 0.00 C ATOM 777 NZ LYS A 52 81.358 -6.228 4.226 1.00 0.00 N ATOM 0 H LYS A 52 75.404 -7.328 3.313 1.00 0.00 H new ATOM 0 HA LYS A 52 75.598 -8.887 5.666 1.00 0.00 H new ATOM 0 HB2 LYS A 52 76.301 -5.967 5.068 1.00 0.00 H new ATOM 0 HB3 LYS A 52 76.774 -6.802 6.534 1.00 0.00 H new ATOM 0 HG2 LYS A 52 78.032 -8.505 5.174 1.00 0.00 H new ATOM 0 HG3 LYS A 52 77.533 -7.708 3.695 1.00 0.00 H new ATOM 0 HD2 LYS A 52 78.738 -5.613 4.422 1.00 0.00 H new ATOM 0 HD3 LYS A 52 79.242 -6.416 5.896 1.00 0.00 H new ATOM 0 HE2 LYS A 52 80.479 -8.141 4.536 1.00 0.00 H new ATOM 0 HE3 LYS A 52 79.971 -7.344 3.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 82.184 -6.620 3.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 81.099 -5.315 3.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 81.591 -6.088 5.230 1.00 0.00 H new ATOM 791 N CYS A 53 73.528 -6.294 5.783 1.00 0.00 N ATOM 792 CA CYS A 53 72.425 -5.693 6.535 1.00 0.00 C ATOM 793 C CYS A 53 71.414 -6.725 7.023 1.00 0.00 C ATOM 794 O CYS A 53 71.285 -7.806 6.448 1.00 0.00 O ATOM 795 CB CYS A 53 71.703 -4.687 5.653 1.00 0.00 C ATOM 796 SG CYS A 53 70.911 -3.453 6.705 1.00 0.00 S ATOM 0 H CYS A 53 73.745 -5.815 4.909 1.00 0.00 H new ATOM 0 HA CYS A 53 72.860 -5.211 7.411 1.00 0.00 H new ATOM 0 HB2 CYS A 53 72.407 -4.207 4.973 1.00 0.00 H new ATOM 0 HB3 CYS A 53 70.959 -5.191 5.037 1.00 0.00 H new ATOM 0 HG CYS A 53 69.740 -3.160 6.223 1.00 0.00 H new ATOM 802 N SER A 54 70.712 -6.376 8.101 1.00 0.00 N ATOM 803 CA SER A 54 69.720 -7.269 8.692 1.00 0.00 C ATOM 804 C SER A 54 68.454 -7.330 7.835 1.00 0.00 C ATOM 805 O SER A 54 67.560 -8.132 8.095 1.00 0.00 O ATOM 806 CB SER A 54 69.370 -6.782 10.090 1.00 0.00 C ATOM 807 OG SER A 54 69.184 -5.374 10.064 1.00 0.00 O ATOM 0 H SER A 54 70.813 -5.482 8.581 1.00 0.00 H new ATOM 0 HA SER A 54 70.145 -8.272 8.744 1.00 0.00 H new ATOM 0 HB2 SER A 54 68.463 -7.274 10.442 1.00 0.00 H new ATOM 0 HB3 SER A 54 70.166 -7.042 10.788 1.00 0.00 H new ATOM 0 HG SER A 54 68.957 -5.057 10.963 1.00 0.00 H new ATOM 813 N ASP A 55 68.422 -6.479 6.802 1.00 0.00 N ATOM 814 CA ASP A 55 67.304 -6.405 5.842 1.00 0.00 C ATOM 815 C ASP A 55 66.023 -5.862 6.478 1.00 0.00 C ATOM 816 O ASP A 55 64.928 -6.385 6.263 1.00 0.00 O ATOM 817 CB ASP A 55 67.064 -7.779 5.220 1.00 0.00 C ATOM 818 CG ASP A 55 66.394 -7.644 3.856 1.00 0.00 C ATOM 819 OD1 ASP A 55 65.574 -6.765 3.707 1.00 0.00 O ATOM 820 OD2 ASP A 55 66.710 -8.446 2.990 1.00 0.00 O ATOM 0 H ASP A 55 69.173 -5.817 6.604 1.00 0.00 H new ATOM 0 HA ASP A 55 67.585 -5.699 5.060 1.00 0.00 H new ATOM 0 HB2 ASP A 55 68.012 -8.306 5.114 1.00 0.00 H new ATOM 0 HB3 ASP A 55 66.438 -8.378 5.881 1.00 0.00 H new ATOM 825 N LEU A 56 66.176 -4.771 7.212 1.00 0.00 N ATOM 826 CA LEU A 56 65.059 -4.086 7.850 1.00 0.00 C ATOM 827 C LEU A 56 65.479 -2.677 8.271 1.00 0.00 C ATOM 828 O LEU A 56 64.710 -1.722 8.120 1.00 0.00 O ATOM 829 CB LEU A 56 64.528 -4.887 9.066 1.00 0.00 C ATOM 830 CG LEU A 56 65.637 -5.175 10.145 1.00 0.00 C ATOM 831 CD1 LEU A 56 65.519 -4.252 11.364 1.00 0.00 C ATOM 832 CD2 LEU A 56 65.518 -6.611 10.674 1.00 0.00 C ATOM 0 H LEU A 56 67.081 -4.333 7.384 1.00 0.00 H new ATOM 0 HA LEU A 56 64.247 -4.010 7.127 1.00 0.00 H new ATOM 0 HB2 LEU A 56 63.712 -4.333 9.531 1.00 0.00 H new ATOM 0 HB3 LEU A 56 64.113 -5.833 8.718 1.00 0.00 H new ATOM 0 HG LEU A 56 66.589 -5.008 9.642 1.00 0.00 H new ATOM 0 HD11 LEU A 56 66.306 -4.491 12.079 1.00 0.00 H new ATOM 0 HD12 LEU A 56 65.620 -3.214 11.046 1.00 0.00 H new ATOM 0 HD13 LEU A 56 64.546 -4.394 11.835 1.00 0.00 H new ATOM 0 HD21 LEU A 56 66.294 -6.790 11.419 1.00 0.00 H new ATOM 0 HD22 LEU A 56 64.538 -6.751 11.130 1.00 0.00 H new ATOM 0 HD23 LEU A 56 65.638 -7.314 9.849 1.00 0.00 H new ATOM 844 N CYS A 57 66.709 -2.579 8.796 1.00 0.00 N ATOM 845 CA CYS A 57 67.283 -1.318 9.256 1.00 0.00 C ATOM 846 C CYS A 57 68.078 -0.671 8.124 1.00 0.00 C ATOM 847 O CYS A 57 69.024 -1.260 7.607 1.00 0.00 O ATOM 848 CB CYS A 57 68.154 -1.593 10.488 1.00 0.00 C ATOM 849 SG CYS A 57 69.223 -0.174 10.848 1.00 0.00 S ATOM 0 H CYS A 57 67.332 -3.379 8.911 1.00 0.00 H new ATOM 0 HA CYS A 57 66.498 -0.618 9.542 1.00 0.00 H new ATOM 0 HB2 CYS A 57 67.519 -1.804 11.349 1.00 0.00 H new ATOM 0 HB3 CYS A 57 68.764 -2.480 10.317 1.00 0.00 H new ATOM 0 HG CYS A 57 70.425 -0.592 11.114 1.00 0.00 H new ATOM 854 N GLN A 58 67.653 0.516 7.713 1.00 0.00 N ATOM 855 CA GLN A 58 68.301 1.218 6.604 1.00 0.00 C ATOM 856 C GLN A 58 69.713 1.714 6.943 1.00 0.00 C ATOM 857 O GLN A 58 70.588 1.720 6.085 1.00 0.00 O ATOM 858 CB GLN A 58 67.411 2.393 6.131 1.00 0.00 C ATOM 859 CG GLN A 58 67.349 3.529 7.174 1.00 0.00 C ATOM 860 CD GLN A 58 66.123 4.407 6.924 1.00 0.00 C ATOM 861 OE1 GLN A 58 64.990 3.947 7.046 1.00 0.00 O ATOM 862 NE2 GLN A 58 66.287 5.657 6.587 1.00 0.00 N ATOM 0 H GLN A 58 66.865 1.015 8.127 1.00 0.00 H new ATOM 0 HA GLN A 58 68.418 0.495 5.797 1.00 0.00 H new ATOM 0 HB2 GLN A 58 67.798 2.785 5.191 1.00 0.00 H new ATOM 0 HB3 GLN A 58 66.403 2.027 5.933 1.00 0.00 H new ATOM 0 HG2 GLN A 58 67.306 3.108 8.179 1.00 0.00 H new ATOM 0 HG3 GLN A 58 68.255 4.133 7.120 1.00 0.00 H new ATOM 0 HE21 GLN A 58 67.227 6.039 6.486 1.00 0.00 H new ATOM 0 HE22 GLN A 58 65.475 6.252 6.425 1.00 0.00 H new ATOM 871 N TYR A 59 69.911 2.171 8.174 1.00 0.00 N ATOM 872 CA TYR A 59 71.210 2.712 8.589 1.00 0.00 C ATOM 873 C TYR A 59 72.256 1.619 8.764 1.00 0.00 C ATOM 874 O TYR A 59 73.451 1.868 8.608 1.00 0.00 O ATOM 875 CB TYR A 59 71.063 3.486 9.902 1.00 0.00 C ATOM 876 CG TYR A 59 70.230 4.757 9.671 1.00 0.00 C ATOM 877 CD1 TYR A 59 70.848 5.891 9.137 1.00 0.00 C ATOM 878 CD2 TYR A 59 68.869 4.789 9.990 1.00 0.00 C ATOM 879 CE1 TYR A 59 70.105 7.061 8.923 1.00 0.00 C ATOM 880 CE2 TYR A 59 68.126 5.957 9.781 1.00 0.00 C ATOM 881 CZ TYR A 59 68.742 7.092 9.245 1.00 0.00 C ATOM 882 OH TYR A 59 68.007 8.244 9.036 1.00 0.00 O ATOM 0 H TYR A 59 69.197 2.180 8.902 1.00 0.00 H new ATOM 0 HA TYR A 59 71.549 3.380 7.797 1.00 0.00 H new ATOM 0 HB2 TYR A 59 70.583 2.858 10.652 1.00 0.00 H new ATOM 0 HB3 TYR A 59 72.047 3.751 10.290 1.00 0.00 H new ATOM 0 HD1 TYR A 59 71.899 5.866 8.889 1.00 0.00 H new ATOM 0 HD2 TYR A 59 68.390 3.911 10.398 1.00 0.00 H new ATOM 0 HE1 TYR A 59 70.583 7.937 8.510 1.00 0.00 H new ATOM 0 HE2 TYR A 59 67.076 5.981 10.034 1.00 0.00 H new ATOM 0 HH TYR A 59 67.242 8.260 9.649 1.00 0.00 H new ATOM 892 N CYS A 60 71.811 0.413 9.087 1.00 0.00 N ATOM 893 CA CYS A 60 72.721 -0.697 9.284 1.00 0.00 C ATOM 894 C CYS A 60 73.482 -1.017 7.997 1.00 0.00 C ATOM 895 O CYS A 60 74.515 -1.675 8.024 1.00 0.00 O ATOM 896 CB CYS A 60 71.932 -1.932 9.701 1.00 0.00 C ATOM 897 SG CYS A 60 71.803 -2.082 11.524 1.00 0.00 S ATOM 0 H CYS A 60 70.826 0.182 9.217 1.00 0.00 H new ATOM 0 HA CYS A 60 73.435 -0.418 10.059 1.00 0.00 H new ATOM 0 HB2 CYS A 60 70.932 -1.886 9.269 1.00 0.00 H new ATOM 0 HB3 CYS A 60 72.413 -2.823 9.297 1.00 0.00 H new ATOM 0 HG CYS A 60 71.947 -0.910 12.067 1.00 0.00 H new ATOM 902 N ARG A 61 72.934 -0.584 6.869 1.00 0.00 N ATOM 903 CA ARG A 61 73.541 -0.870 5.568 1.00 0.00 C ATOM 904 C ARG A 61 74.958 -0.301 5.469 1.00 0.00 C ATOM 905 O ARG A 61 75.857 -0.974 4.959 1.00 0.00 O ATOM 906 CB ARG A 61 72.690 -0.232 4.452 1.00 0.00 C ATOM 907 CG ARG A 61 71.280 -0.871 4.386 1.00 0.00 C ATOM 908 CD ARG A 61 70.394 -0.163 3.347 1.00 0.00 C ATOM 909 NE ARG A 61 69.072 -0.794 3.321 1.00 0.00 N ATOM 910 CZ ARG A 61 68.066 -0.299 2.611 1.00 0.00 C ATOM 911 NH1 ARG A 61 68.236 0.796 1.922 1.00 0.00 N ATOM 912 NH2 ARG A 61 66.914 -0.905 2.600 1.00 0.00 N ATOM 0 H ARG A 61 72.075 -0.036 6.824 1.00 0.00 H new ATOM 0 HA ARG A 61 73.586 -1.953 5.457 1.00 0.00 H new ATOM 0 HB2 ARG A 61 72.598 0.840 4.629 1.00 0.00 H new ATOM 0 HB3 ARG A 61 73.193 -0.355 3.493 1.00 0.00 H new ATOM 0 HG2 ARG A 61 71.369 -1.927 4.132 1.00 0.00 H new ATOM 0 HG3 ARG A 61 70.808 -0.817 5.367 1.00 0.00 H new ATOM 0 HD2 ARG A 61 70.299 0.894 3.594 1.00 0.00 H new ATOM 0 HD3 ARG A 61 70.855 -0.220 2.361 1.00 0.00 H new ATOM 0 HE ARG A 61 68.920 -1.642 3.867 1.00 0.00 H new ATOM 0 HH11 ARG A 61 69.140 1.269 1.930 1.00 0.00 H new ATOM 0 HH12 ARG A 61 67.465 1.179 1.375 1.00 0.00 H new ATOM 0 HH21 ARG A 61 66.783 -1.762 3.138 1.00 0.00 H new ATOM 0 HH22 ARG A 61 66.142 -0.523 2.054 1.00 0.00 H new ATOM 926 N TYR A 62 75.133 0.939 5.941 1.00 0.00 N ATOM 927 CA TYR A 62 76.432 1.627 5.888 1.00 0.00 C ATOM 928 C TYR A 62 77.265 1.382 7.137 1.00 0.00 C ATOM 929 O TYR A 62 78.449 1.048 7.033 1.00 0.00 O ATOM 930 CB TYR A 62 76.213 3.133 5.748 1.00 0.00 C ATOM 931 CG TYR A 62 75.527 3.438 4.410 1.00 0.00 C ATOM 932 CD1 TYR A 62 76.296 3.520 3.244 1.00 0.00 C ATOM 933 CD2 TYR A 62 74.137 3.626 4.349 1.00 0.00 C ATOM 934 CE1 TYR A 62 75.681 3.793 2.017 1.00 0.00 C ATOM 935 CE2 TYR A 62 73.527 3.909 3.126 1.00 0.00 C ATOM 936 CZ TYR A 62 74.293 3.989 1.958 1.00 0.00 C ATOM 937 OH TYR A 62 73.683 4.259 0.749 1.00 0.00 O ATOM 0 H TYR A 62 74.388 1.490 6.367 1.00 0.00 H new ATOM 0 HA TYR A 62 76.970 1.227 5.028 1.00 0.00 H new ATOM 0 HB2 TYR A 62 75.601 3.499 6.572 1.00 0.00 H new ATOM 0 HB3 TYR A 62 77.168 3.655 5.804 1.00 0.00 H new ATOM 0 HD1 TYR A 62 77.365 3.373 3.291 1.00 0.00 H new ATOM 0 HD2 TYR A 62 73.541 3.552 5.247 1.00 0.00 H new ATOM 0 HE1 TYR A 62 76.274 3.853 1.116 1.00 0.00 H new ATOM 0 HE2 TYR A 62 72.460 4.067 3.081 1.00 0.00 H new ATOM 0 HH TYR A 62 73.756 3.476 0.164 1.00 0.00 H new ATOM 947 N GLN A 63 76.633 1.587 8.304 1.00 0.00 N ATOM 948 CA GLN A 63 77.291 1.430 9.614 1.00 0.00 C ATOM 949 C GLN A 63 76.406 0.630 10.554 1.00 0.00 C ATOM 950 O GLN A 63 75.324 1.075 10.916 1.00 0.00 O ATOM 951 CB GLN A 63 77.543 2.810 10.254 1.00 0.00 C ATOM 952 CG GLN A 63 78.606 3.616 9.481 1.00 0.00 C ATOM 953 CD GLN A 63 78.781 4.996 10.117 1.00 0.00 C ATOM 954 OE1 GLN A 63 78.142 5.309 11.124 1.00 0.00 O ATOM 955 NE2 GLN A 63 79.613 5.846 9.584 1.00 0.00 N ATOM 0 H GLN A 63 75.654 1.866 8.367 1.00 0.00 H new ATOM 0 HA GLN A 63 78.236 0.911 9.455 1.00 0.00 H new ATOM 0 HB2 GLN A 63 76.610 3.373 10.282 1.00 0.00 H new ATOM 0 HB3 GLN A 63 77.867 2.678 11.286 1.00 0.00 H new ATOM 0 HG2 GLN A 63 79.555 3.081 9.487 1.00 0.00 H new ATOM 0 HG3 GLN A 63 78.307 3.722 8.438 1.00 0.00 H new ATOM 0 HE21 GLN A 63 80.142 5.588 8.751 1.00 0.00 H new ATOM 0 HE22 GLN A 63 79.735 6.769 10.000 1.00 0.00 H new ATOM 964 N LYS A 64 76.885 -0.546 10.941 1.00 0.00 N ATOM 965 CA LYS A 64 76.144 -1.426 11.848 1.00 0.00 C ATOM 966 C LYS A 64 75.818 -0.722 13.161 1.00 0.00 C ATOM 967 O LYS A 64 76.677 -0.067 13.758 1.00 0.00 O ATOM 968 CB LYS A 64 76.957 -2.695 12.168 1.00 0.00 C ATOM 969 CG LYS A 64 77.264 -3.567 10.911 1.00 0.00 C ATOM 970 CD LYS A 64 75.994 -4.179 10.252 1.00 0.00 C ATOM 971 CE LYS A 64 76.382 -5.390 9.389 1.00 0.00 C ATOM 972 NZ LYS A 64 75.242 -5.731 8.495 1.00 0.00 N ATOM 0 H LYS A 64 77.787 -0.917 10.642 1.00 0.00 H new ATOM 0 HA LYS A 64 75.218 -1.696 11.340 1.00 0.00 H new ATOM 0 HB2 LYS A 64 77.897 -2.406 12.639 1.00 0.00 H new ATOM 0 HB3 LYS A 64 76.408 -3.296 12.893 1.00 0.00 H new ATOM 0 HG2 LYS A 64 77.787 -2.957 10.175 1.00 0.00 H new ATOM 0 HG3 LYS A 64 77.940 -4.373 11.195 1.00 0.00 H new ATOM 0 HD2 LYS A 64 75.285 -4.483 11.022 1.00 0.00 H new ATOM 0 HD3 LYS A 64 75.495 -3.429 9.638 1.00 0.00 H new ATOM 0 HE2 LYS A 64 77.269 -5.163 8.798 1.00 0.00 H new ATOM 0 HE3 LYS A 64 76.631 -6.241 10.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 75.207 -6.761 8.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 74.353 -5.410 8.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 75.369 -5.261 7.576 1.00 0.00 H new ATOM 986 N ASP A 65 74.552 -0.889 13.572 1.00 0.00 N ATOM 987 CA ASP A 65 74.006 -0.306 14.807 1.00 0.00 C ATOM 988 C ASP A 65 73.638 -1.407 15.806 1.00 0.00 C ATOM 989 O ASP A 65 72.929 -1.151 16.761 1.00 0.00 O ATOM 990 CB ASP A 65 72.726 0.488 14.489 1.00 0.00 C ATOM 991 CG ASP A 65 72.801 1.122 13.071 1.00 0.00 C ATOM 992 OD1 ASP A 65 73.766 1.841 12.863 1.00 0.00 O ATOM 993 OD2 ASP A 65 71.934 0.890 12.218 1.00 0.00 O ATOM 0 H ASP A 65 73.870 -1.439 13.050 1.00 0.00 H new ATOM 0 HA ASP A 65 74.768 0.346 15.235 1.00 0.00 H new ATOM 0 HB2 ASP A 65 71.860 -0.171 14.551 1.00 0.00 H new ATOM 0 HB3 ASP A 65 72.585 1.271 15.234 1.00 0.00 H new ATOM 998 N LEU A 66 74.086 -2.637 15.564 1.00 0.00 N ATOM 999 CA LEU A 66 73.737 -3.785 16.434 1.00 0.00 C ATOM 1000 C LEU A 66 74.098 -3.600 17.930 1.00 0.00 C ATOM 1001 O LEU A 66 73.801 -4.479 18.742 1.00 0.00 O ATOM 1002 CB LEU A 66 74.437 -5.063 15.901 1.00 0.00 C ATOM 1003 CG LEU A 66 73.765 -5.585 14.595 1.00 0.00 C ATOM 1004 CD1 LEU A 66 74.787 -6.368 13.755 1.00 0.00 C ATOM 1005 CD2 LEU A 66 72.616 -6.564 14.906 1.00 0.00 C ATOM 0 H LEU A 66 74.690 -2.876 14.778 1.00 0.00 H new ATOM 0 HA LEU A 66 72.651 -3.868 16.393 1.00 0.00 H new ATOM 0 HB2 LEU A 66 75.488 -4.849 15.709 1.00 0.00 H new ATOM 0 HB3 LEU A 66 74.404 -5.841 16.664 1.00 0.00 H new ATOM 0 HG LEU A 66 73.387 -4.712 14.063 1.00 0.00 H new ATOM 0 HD11 LEU A 66 74.309 -6.729 12.844 1.00 0.00 H new ATOM 0 HD12 LEU A 66 75.620 -5.715 13.493 1.00 0.00 H new ATOM 0 HD13 LEU A 66 75.158 -7.216 14.331 1.00 0.00 H new ATOM 0 HD21 LEU A 66 72.169 -6.909 13.973 1.00 0.00 H new ATOM 0 HD22 LEU A 66 73.006 -7.418 15.459 1.00 0.00 H new ATOM 0 HD23 LEU A 66 71.859 -6.058 15.506 1.00 0.00 H new ATOM 1017 N ALA A 67 74.708 -2.483 18.310 1.00 0.00 N ATOM 1018 CA ALA A 67 75.056 -2.267 19.707 1.00 0.00 C ATOM 1019 C ALA A 67 73.800 -2.198 20.569 1.00 0.00 C ATOM 1020 O ALA A 67 73.764 -2.763 21.663 1.00 0.00 O ATOM 1021 CB ALA A 67 75.841 -0.966 19.851 1.00 0.00 C ATOM 0 H ALA A 67 74.968 -1.724 17.680 1.00 0.00 H new ATOM 0 HA ALA A 67 75.669 -3.104 20.042 1.00 0.00 H new ATOM 0 HB1 ALA A 67 76.098 -0.810 20.899 1.00 0.00 H new ATOM 0 HB2 ALA A 67 76.754 -1.024 19.258 1.00 0.00 H new ATOM 0 HB3 ALA A 67 75.232 -0.133 19.499 1.00 0.00 H new ATOM 1027 N ILE A 68 72.786 -1.482 20.084 1.00 0.00 N ATOM 1028 CA ILE A 68 71.545 -1.331 20.847 1.00 0.00 C ATOM 1029 C ILE A 68 70.882 -2.690 21.139 1.00 0.00 C ATOM 1030 O ILE A 68 70.943 -3.164 22.274 1.00 0.00 O ATOM 1031 CB ILE A 68 70.538 -0.372 20.145 1.00 0.00 C ATOM 1032 CG1 ILE A 68 70.603 -0.496 18.604 1.00 0.00 C ATOM 1033 CG2 ILE A 68 70.847 1.093 20.512 1.00 0.00 C ATOM 1034 CD1 ILE A 68 69.233 -0.223 17.970 1.00 0.00 C ATOM 0 H ILE A 68 72.796 -1.005 19.183 1.00 0.00 H new ATOM 0 HA ILE A 68 71.825 -0.881 21.799 1.00 0.00 H new ATOM 0 HB ILE A 68 69.544 -0.657 20.489 1.00 0.00 H new ATOM 0 HG12 ILE A 68 71.336 0.208 18.210 1.00 0.00 H new ATOM 0 HG13 ILE A 68 70.941 -1.495 18.330 1.00 0.00 H new ATOM 0 HG21 ILE A 68 70.135 1.751 20.014 1.00 0.00 H new ATOM 0 HG22 ILE A 68 70.767 1.222 21.591 1.00 0.00 H new ATOM 0 HG23 ILE A 68 71.858 1.343 20.191 1.00 0.00 H new ATOM 0 HD11 ILE A 68 69.308 -0.317 16.887 1.00 0.00 H new ATOM 0 HD12 ILE A 68 68.507 -0.944 18.347 1.00 0.00 H new ATOM 0 HD13 ILE A 68 68.909 0.786 18.225 1.00 0.00 H new ATOM 1046 N HIS A 69 70.252 -3.304 20.130 1.00 0.00 N ATOM 1047 CA HIS A 69 69.588 -4.597 20.317 1.00 0.00 C ATOM 1048 C HIS A 69 70.566 -5.654 20.841 1.00 0.00 C ATOM 1049 O HIS A 69 71.648 -5.844 20.286 1.00 0.00 O ATOM 1050 CB HIS A 69 69.002 -5.082 18.988 1.00 0.00 C ATOM 1051 CG HIS A 69 67.809 -5.966 19.246 1.00 0.00 C ATOM 1052 ND1 HIS A 69 67.743 -6.818 20.337 1.00 0.00 N ATOM 1053 CD2 HIS A 69 66.630 -6.136 18.559 1.00 0.00 C ATOM 1054 CE1 HIS A 69 66.559 -7.461 20.273 1.00 0.00 C ATOM 1055 NE2 HIS A 69 65.843 -7.079 19.210 1.00 0.00 N ATOM 0 H HIS A 69 70.189 -2.929 19.184 1.00 0.00 H new ATOM 0 HA HIS A 69 68.793 -4.458 21.050 1.00 0.00 H new ATOM 0 HB2 HIS A 69 68.708 -4.229 18.377 1.00 0.00 H new ATOM 0 HB3 HIS A 69 69.758 -5.631 18.426 1.00 0.00 H new ATOM 0 HD2 HIS A 69 66.357 -5.616 17.652 1.00 0.00 H new ATOM 0 HE1 HIS A 69 66.229 -8.195 20.993 1.00 0.00 H new ATOM 0 HE2 HIS A 69 64.918 -7.409 18.936 1.00 0.00 H new ATOM 1063 N HIS A 70 70.174 -6.329 21.920 1.00 0.00 N ATOM 1064 CA HIS A 70 71.018 -7.357 22.525 1.00 0.00 C ATOM 1065 C HIS A 70 71.191 -8.550 21.588 1.00 0.00 C ATOM 1066 O HIS A 70 72.300 -9.059 21.417 1.00 0.00 O ATOM 1067 CB HIS A 70 70.384 -7.840 23.833 1.00 0.00 C ATOM 1068 CG HIS A 70 70.511 -6.770 24.882 1.00 0.00 C ATOM 1069 ND1 HIS A 70 69.608 -5.718 24.983 1.00 0.00 N ATOM 1070 CD2 HIS A 70 71.424 -6.572 25.885 1.00 0.00 C ATOM 1071 CE1 HIS A 70 69.996 -4.952 26.022 1.00 0.00 C ATOM 1072 NE2 HIS A 70 71.097 -5.428 26.603 1.00 0.00 N ATOM 0 H HIS A 70 69.281 -6.183 22.391 1.00 0.00 H new ATOM 0 HA HIS A 70 71.997 -6.919 22.719 1.00 0.00 H new ATOM 0 HB2 HIS A 70 69.334 -8.082 23.672 1.00 0.00 H new ATOM 0 HB3 HIS A 70 70.874 -8.754 24.170 1.00 0.00 H new ATOM 0 HD2 HIS A 70 72.271 -7.210 26.087 1.00 0.00 H new ATOM 0 HE1 HIS A 70 69.478 -4.061 26.344 1.00 0.00 H new ATOM 0 HE2 HIS A 70 71.593 -5.036 27.403 1.00 0.00 H new