USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=17 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 47 CYS SG : rot 135:sc= 1.68 USER MOD Set 1.2: A 62 TYR OH : rot 120:sc= 1.45 USER MOD Set 2.1: A 25 ASN : amide:sc= -0.333 K(o=-0.4,f=-3.4!) USER MOD Set 2.2: A 58 GLN : amide:sc= -0.0671 X(o=-0.4,f=-0.36) USER MOD Set 3.1: A 20 CYS SG : rot 144:sc= 1.02 USER MOD Set 3.2: A 23 CYS SG : rot 78:sc= 1.26 USER MOD Set 3.3: A 26 ASN : amide:sc= -0.582 K(o=2.7,f=1.9) USER MOD Set 3.4: A 33 THR OG1 : rot 87:sc= 1.05 USER MOD Set 4.1: A 18 HIS : no HD1:sc= -0.197 K(o=2.8,f=-8.1!) USER MOD Set 4.2: A 57 CYS SG : rot -136:sc= 0.704 USER MOD Set 4.3: A 60 CYS SG : rot 24:sc= 2.27 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 X(o=0,f=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0149 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 X(o=0,f=-0.045) 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=-0.0081) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 CYS SG : rot 180:sc= -0.137 USER MOD Single : A 54 SER OG : rot -18:sc= 0.458 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 HIS : no HD1:sc=-0.00152 X(o=-0.0015,f=0) USER MOD Single : A 70 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 221 N GLY A 16 61.946 -2.832 21.037 1.00 0.00 N ATOM 222 CA GLY A 16 63.050 -2.935 20.093 1.00 0.00 C ATOM 223 C GLY A 16 63.608 -1.567 19.757 1.00 0.00 C ATOM 224 O GLY A 16 62.926 -0.744 19.145 1.00 0.00 O ATOM 0 HA2 GLY A 16 63.837 -3.559 20.516 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.709 -3.426 19.182 1.00 0.00 H new ATOM 228 N LYS A 17 64.856 -1.329 20.145 1.00 0.00 N ATOM 229 CA LYS A 17 65.483 -0.060 19.853 1.00 0.00 C ATOM 230 C LYS A 17 65.637 0.057 18.346 1.00 0.00 C ATOM 231 O LYS A 17 65.330 1.079 17.773 1.00 0.00 O ATOM 232 CB LYS A 17 66.871 0.037 20.532 1.00 0.00 C ATOM 233 CG LYS A 17 66.841 -0.370 22.033 1.00 0.00 C ATOM 234 CD LYS A 17 65.794 0.421 22.851 1.00 0.00 C ATOM 235 CE LYS A 17 66.104 0.320 24.350 1.00 0.00 C ATOM 236 NZ LYS A 17 64.891 0.695 25.128 1.00 0.00 N ATOM 0 H LYS A 17 65.440 -1.992 20.655 1.00 0.00 H new ATOM 0 HA LYS A 17 64.864 0.750 20.238 1.00 0.00 H new ATOM 0 HB2 LYS A 17 67.575 -0.604 20.001 1.00 0.00 H new ATOM 0 HB3 LYS A 17 67.242 1.058 20.445 1.00 0.00 H new ATOM 0 HG2 LYS A 17 66.626 -1.436 22.111 1.00 0.00 H new ATOM 0 HG3 LYS A 17 67.828 -0.212 22.467 1.00 0.00 H new ATOM 0 HD2 LYS A 17 65.795 1.466 22.542 1.00 0.00 H new ATOM 0 HD3 LYS A 17 64.796 0.031 22.652 1.00 0.00 H new ATOM 0 HE2 LYS A 17 66.413 -0.695 24.602 1.00 0.00 H new ATOM 0 HE3 LYS A 17 66.933 0.979 24.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 65.097 0.628 26.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 64.616 1.670 24.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 64.112 0.049 24.889 1.00 0.00 H new ATOM 250 N HIS A 18 66.174 -0.983 17.730 1.00 0.00 N ATOM 251 CA HIS A 18 66.427 -0.968 16.287 1.00 0.00 C ATOM 252 C HIS A 18 65.210 -0.592 15.435 1.00 0.00 C ATOM 253 O HIS A 18 65.390 -0.087 14.323 1.00 0.00 O ATOM 254 CB HIS A 18 66.885 -2.348 15.801 1.00 0.00 C ATOM 255 CG HIS A 18 68.094 -2.269 14.895 1.00 0.00 C ATOM 256 ND1 HIS A 18 69.027 -3.285 14.866 1.00 0.00 N ATOM 257 CD2 HIS A 18 68.527 -1.335 13.996 1.00 0.00 C ATOM 258 CE1 HIS A 18 69.968 -2.933 13.975 1.00 0.00 C ATOM 259 NE2 HIS A 18 69.711 -1.740 13.409 1.00 0.00 N ATOM 0 H HIS A 18 66.444 -1.848 18.198 1.00 0.00 H new ATOM 0 HA HIS A 18 67.194 -0.204 16.158 1.00 0.00 H new ATOM 0 HB2 HIS A 18 67.120 -2.974 16.662 1.00 0.00 H new ATOM 0 HB3 HIS A 18 66.067 -2.833 15.269 1.00 0.00 H new ATOM 0 HD2 HIS A 18 68.015 -0.410 13.775 1.00 0.00 H new ATOM 0 HE1 HIS A 18 70.831 -3.538 13.740 1.00 0.00 H new ATOM 0 HE2 HIS A 18 70.263 -1.247 12.707 1.00 0.00 H new ATOM 266 N ILE A 19 64.005 -0.863 15.957 1.00 0.00 N ATOM 267 CA ILE A 19 62.744 -0.582 15.243 1.00 0.00 C ATOM 268 C ILE A 19 61.961 0.484 15.985 1.00 0.00 C ATOM 269 O ILE A 19 61.536 0.280 17.122 1.00 0.00 O ATOM 270 CB ILE A 19 61.891 -1.877 15.117 1.00 0.00 C ATOM 271 CG1 ILE A 19 62.586 -2.877 14.155 1.00 0.00 C ATOM 272 CG2 ILE A 19 60.464 -1.565 14.568 1.00 0.00 C ATOM 273 CD1 ILE A 19 62.214 -4.331 14.505 1.00 0.00 C ATOM 0 H ILE A 19 63.874 -1.280 16.879 1.00 0.00 H new ATOM 0 HA ILE A 19 62.980 -0.223 14.241 1.00 0.00 H new ATOM 0 HB ILE A 19 61.800 -2.311 16.113 1.00 0.00 H new ATOM 0 HG12 ILE A 19 62.294 -2.661 13.127 1.00 0.00 H new ATOM 0 HG13 ILE A 19 63.667 -2.751 14.213 1.00 0.00 H new ATOM 0 HG21 ILE A 19 59.893 -2.490 14.492 1.00 0.00 H new ATOM 0 HG22 ILE A 19 59.955 -0.880 15.246 1.00 0.00 H new ATOM 0 HG23 ILE A 19 60.546 -1.107 13.582 1.00 0.00 H new ATOM 0 HD11 ILE A 19 62.715 -5.011 13.815 1.00 0.00 H new ATOM 0 HD12 ILE A 19 62.529 -4.552 15.525 1.00 0.00 H new ATOM 0 HD13 ILE A 19 61.135 -4.460 14.423 1.00 0.00 H new ATOM 285 N CYS A 20 61.746 1.602 15.307 1.00 0.00 N ATOM 286 CA CYS A 20 60.975 2.697 15.883 1.00 0.00 C ATOM 287 C CYS A 20 59.487 2.318 15.876 1.00 0.00 C ATOM 288 O CYS A 20 59.045 1.568 15.017 1.00 0.00 O ATOM 289 CB CYS A 20 61.232 3.970 15.077 1.00 0.00 C ATOM 290 SG CYS A 20 60.073 5.259 15.568 1.00 0.00 S ATOM 0 H CYS A 20 62.092 1.776 14.363 1.00 0.00 H new ATOM 0 HA CYS A 20 61.278 2.881 16.914 1.00 0.00 H new ATOM 0 HB2 CYS A 20 62.255 4.310 15.237 1.00 0.00 H new ATOM 0 HB3 CYS A 20 61.127 3.763 14.012 1.00 0.00 H new ATOM 0 HG CYS A 20 60.666 6.415 15.527 1.00 0.00 H new ATOM 295 N ALA A 21 58.733 2.796 16.860 1.00 0.00 N ATOM 296 CA ALA A 21 57.307 2.460 16.972 1.00 0.00 C ATOM 297 C ALA A 21 56.454 3.232 15.967 1.00 0.00 C ATOM 298 O ALA A 21 55.261 2.945 15.829 1.00 0.00 O ATOM 299 CB ALA A 21 56.824 2.804 18.378 1.00 0.00 C ATOM 0 H ALA A 21 59.079 3.416 17.592 1.00 0.00 H new ATOM 0 HA ALA A 21 57.201 1.395 16.764 1.00 0.00 H new ATOM 0 HB1 ALA A 21 55.766 2.558 18.470 1.00 0.00 H new ATOM 0 HB2 ALA A 21 57.395 2.231 19.109 1.00 0.00 H new ATOM 0 HB3 ALA A 21 56.966 3.869 18.561 1.00 0.00 H new ATOM 305 N ILE A 22 57.080 4.223 15.319 1.00 0.00 N ATOM 306 CA ILE A 22 56.413 5.112 14.345 1.00 0.00 C ATOM 307 C ILE A 22 57.014 4.981 12.935 1.00 0.00 C ATOM 308 O ILE A 22 56.362 4.459 12.030 1.00 0.00 O ATOM 309 CB ILE A 22 56.545 6.591 14.851 1.00 0.00 C ATOM 310 CG1 ILE A 22 55.887 6.808 16.256 1.00 0.00 C ATOM 311 CG2 ILE A 22 56.005 7.626 13.836 1.00 0.00 C ATOM 312 CD1 ILE A 22 54.381 6.437 16.338 1.00 0.00 C ATOM 0 H ILE A 22 58.069 4.436 15.453 1.00 0.00 H new ATOM 0 HA ILE A 22 55.365 4.822 14.271 1.00 0.00 H new ATOM 0 HB ILE A 22 57.617 6.761 14.954 1.00 0.00 H new ATOM 0 HG12 ILE A 22 56.432 6.217 16.991 1.00 0.00 H new ATOM 0 HG13 ILE A 22 56.004 7.854 16.538 1.00 0.00 H new ATOM 0 HG21 ILE A 22 56.124 8.630 14.243 1.00 0.00 H new ATOM 0 HG22 ILE A 22 56.561 7.544 12.902 1.00 0.00 H new ATOM 0 HG23 ILE A 22 54.949 7.434 13.647 1.00 0.00 H new ATOM 0 HD11 ILE A 22 54.015 6.621 17.348 1.00 0.00 H new ATOM 0 HD12 ILE A 22 53.817 7.046 15.631 1.00 0.00 H new ATOM 0 HD13 ILE A 22 54.252 5.383 16.092 1.00 0.00 H new ATOM 324 N CYS A 23 58.218 5.510 12.735 1.00 0.00 N ATOM 325 CA CYS A 23 58.852 5.506 11.420 1.00 0.00 C ATOM 326 C CYS A 23 59.289 4.116 11.011 1.00 0.00 C ATOM 327 O CYS A 23 59.457 3.843 9.820 1.00 0.00 O ATOM 328 CB CYS A 23 60.058 6.433 11.444 1.00 0.00 C ATOM 329 SG CYS A 23 59.751 7.774 12.624 1.00 0.00 S ATOM 0 H CYS A 23 58.775 5.948 13.469 1.00 0.00 H new ATOM 0 HA CYS A 23 58.121 5.852 10.690 1.00 0.00 H new ATOM 0 HB2 CYS A 23 60.953 5.879 11.729 1.00 0.00 H new ATOM 0 HB3 CYS A 23 60.239 6.841 10.450 1.00 0.00 H new ATOM 0 HG CYS A 23 59.939 7.339 13.834 1.00 0.00 H new ATOM 334 N GLY A 24 59.458 3.255 12.011 1.00 0.00 N ATOM 335 CA GLY A 24 59.859 1.872 11.787 1.00 0.00 C ATOM 336 C GLY A 24 61.372 1.657 11.848 1.00 0.00 C ATOM 337 O GLY A 24 61.798 0.505 11.952 1.00 0.00 O ATOM 0 H GLY A 24 59.322 3.496 12.993 1.00 0.00 H new ATOM 0 HA2 GLY A 24 59.380 1.238 12.533 1.00 0.00 H new ATOM 0 HA3 GLY A 24 59.493 1.550 10.812 1.00 0.00 H new ATOM 341 N ASN A 25 62.201 2.729 11.773 1.00 0.00 N ATOM 342 CA ASN A 25 63.675 2.555 11.811 1.00 0.00 C ATOM 343 C ASN A 25 64.456 3.861 12.112 1.00 0.00 C ATOM 344 O ASN A 25 65.635 3.952 11.758 1.00 0.00 O ATOM 345 CB ASN A 25 64.173 1.978 10.468 1.00 0.00 C ATOM 346 CG ASN A 25 63.944 2.967 9.327 1.00 0.00 C ATOM 347 OD1 ASN A 25 63.182 3.924 9.462 1.00 0.00 O ATOM 348 ND2 ASN A 25 64.540 2.761 8.186 1.00 0.00 N ATOM 0 H ASN A 25 61.886 3.696 11.688 1.00 0.00 H new ATOM 0 HA ASN A 25 63.871 1.868 12.634 1.00 0.00 H new ATOM 0 HB2 ASN A 25 65.235 1.742 10.541 1.00 0.00 H new ATOM 0 HB3 ASN A 25 63.653 1.044 10.254 1.00 0.00 H new ATOM 0 HD21 ASN A 25 64.375 3.394 7.403 1.00 0.00 H new ATOM 0 HD22 ASN A 25 65.171 1.967 8.076 1.00 0.00 H new ATOM 355 N ASN A 26 63.831 4.841 12.785 1.00 0.00 N ATOM 356 CA ASN A 26 64.534 6.110 13.132 1.00 0.00 C ATOM 357 C ASN A 26 65.192 6.027 14.505 1.00 0.00 C ATOM 358 O ASN A 26 66.010 6.878 14.865 1.00 0.00 O ATOM 359 CB ASN A 26 63.565 7.286 13.131 1.00 0.00 C ATOM 360 CG ASN A 26 63.715 8.076 11.834 1.00 0.00 C ATOM 361 OD1 ASN A 26 64.035 9.260 11.876 1.00 0.00 O ATOM 362 ND2 ASN A 26 63.568 7.478 10.682 1.00 0.00 N ATOM 0 H ASN A 26 62.862 4.793 13.099 1.00 0.00 H new ATOM 0 HA ASN A 26 65.302 6.262 12.374 1.00 0.00 H new ATOM 0 HB2 ASN A 26 62.541 6.926 13.232 1.00 0.00 H new ATOM 0 HB3 ASN A 26 63.762 7.932 13.986 1.00 0.00 H new ATOM 0 HD21 ASN A 26 63.719 7.995 9.816 1.00 0.00 H new ATOM 0 HD22 ASN A 26 63.302 6.494 10.649 1.00 0.00 H new ATOM 369 N ALA A 27 64.817 5.002 15.257 1.00 0.00 N ATOM 370 CA ALA A 27 65.336 4.787 16.594 1.00 0.00 C ATOM 371 C ALA A 27 66.724 4.170 16.499 1.00 0.00 C ATOM 372 O ALA A 27 66.953 3.026 16.899 1.00 0.00 O ATOM 373 CB ALA A 27 64.362 3.884 17.355 1.00 0.00 C ATOM 0 H ALA A 27 64.144 4.298 14.954 1.00 0.00 H new ATOM 0 HA ALA A 27 65.427 5.729 17.136 1.00 0.00 H new ATOM 0 HB1 ALA A 27 64.738 3.712 18.364 1.00 0.00 H new ATOM 0 HB2 ALA A 27 63.386 4.366 17.409 1.00 0.00 H new ATOM 0 HB3 ALA A 27 64.268 2.930 16.835 1.00 0.00 H new ATOM 379 N GLU A 28 67.634 4.956 15.924 1.00 0.00 N ATOM 380 CA GLU A 28 69.006 4.542 15.718 1.00 0.00 C ATOM 381 C GLU A 28 69.918 5.767 15.585 1.00 0.00 C ATOM 382 O GLU A 28 71.082 5.712 15.987 1.00 0.00 O ATOM 383 CB GLU A 28 69.052 3.648 14.463 1.00 0.00 C ATOM 384 CG GLU A 28 70.494 3.362 14.020 1.00 0.00 C ATOM 385 CD GLU A 28 70.536 2.142 13.111 1.00 0.00 C ATOM 386 OE1 GLU A 28 70.190 1.058 13.549 1.00 0.00 O ATOM 387 OE2 GLU A 28 70.889 2.330 11.958 1.00 0.00 O ATOM 0 H GLU A 28 67.432 5.898 15.590 1.00 0.00 H new ATOM 0 HA GLU A 28 69.370 3.973 16.573 1.00 0.00 H new ATOM 0 HB2 GLU A 28 68.541 2.707 14.668 1.00 0.00 H new ATOM 0 HB3 GLU A 28 68.512 4.134 13.651 1.00 0.00 H new ATOM 0 HG2 GLU A 28 70.899 4.228 13.496 1.00 0.00 H new ATOM 0 HG3 GLU A 28 71.124 3.195 14.894 1.00 0.00 H new ATOM 394 N ASP A 29 69.390 6.858 15.016 1.00 0.00 N ATOM 395 CA ASP A 29 70.177 8.087 14.837 1.00 0.00 C ATOM 396 C ASP A 29 69.268 9.312 14.657 1.00 0.00 C ATOM 397 O ASP A 29 69.001 10.026 15.624 1.00 0.00 O ATOM 398 CB ASP A 29 71.132 7.933 13.640 1.00 0.00 C ATOM 399 CG ASP A 29 71.899 9.233 13.387 1.00 0.00 C ATOM 400 OD1 ASP A 29 72.168 9.938 14.347 1.00 0.00 O ATOM 401 OD2 ASP A 29 72.227 9.486 12.241 1.00 0.00 O ATOM 0 H ASP A 29 68.431 6.916 14.674 1.00 0.00 H new ATOM 0 HA ASP A 29 70.768 8.248 15.739 1.00 0.00 H new ATOM 0 HB2 ASP A 29 71.835 7.122 13.831 1.00 0.00 H new ATOM 0 HB3 ASP A 29 70.566 7.660 12.750 1.00 0.00 H new ATOM 406 N TYR A 30 68.788 9.548 13.430 1.00 0.00 N ATOM 407 CA TYR A 30 67.914 10.677 13.157 1.00 0.00 C ATOM 408 C TYR A 30 66.529 10.395 13.708 1.00 0.00 C ATOM 409 O TYR A 30 66.040 9.269 13.591 1.00 0.00 O ATOM 410 CB TYR A 30 67.826 10.910 11.643 1.00 0.00 C ATOM 411 CG TYR A 30 69.127 11.552 11.140 1.00 0.00 C ATOM 412 CD1 TYR A 30 69.279 12.938 11.220 1.00 0.00 C ATOM 413 CD2 TYR A 30 70.152 10.765 10.601 1.00 0.00 C ATOM 414 CE1 TYR A 30 70.455 13.542 10.763 1.00 0.00 C ATOM 415 CE2 TYR A 30 71.330 11.368 10.144 1.00 0.00 C ATOM 416 CZ TYR A 30 71.483 12.757 10.226 1.00 0.00 C ATOM 417 OH TYR A 30 72.643 13.352 9.776 1.00 0.00 O ATOM 0 H TYR A 30 68.994 8.968 12.616 1.00 0.00 H new ATOM 0 HA TYR A 30 68.320 11.568 13.636 1.00 0.00 H new ATOM 0 HB2 TYR A 30 67.654 9.964 11.129 1.00 0.00 H new ATOM 0 HB3 TYR A 30 66.978 11.556 11.414 1.00 0.00 H new ATOM 0 HD1 TYR A 30 68.488 13.544 11.635 1.00 0.00 H new ATOM 0 HD2 TYR A 30 70.034 9.693 10.538 1.00 0.00 H new ATOM 0 HE1 TYR A 30 70.570 14.614 10.824 1.00 0.00 H new ATOM 0 HE2 TYR A 30 72.121 10.761 9.728 1.00 0.00 H new ATOM 0 HH TYR A 30 73.253 12.664 9.435 1.00 0.00 H new ATOM 427 N LYS A 31 65.925 11.429 14.306 1.00 0.00 N ATOM 428 CA LYS A 31 64.581 11.346 14.894 1.00 0.00 C ATOM 429 C LYS A 31 63.760 12.516 14.370 1.00 0.00 C ATOM 430 O LYS A 31 62.923 13.078 15.075 1.00 0.00 O ATOM 431 CB LYS A 31 64.652 11.388 16.441 1.00 0.00 C ATOM 432 CG LYS A 31 65.437 10.168 17.001 1.00 0.00 C ATOM 433 CD LYS A 31 65.484 10.213 18.553 1.00 0.00 C ATOM 434 CE LYS A 31 66.258 9.005 19.120 1.00 0.00 C ATOM 435 NZ LYS A 31 66.272 9.094 20.607 1.00 0.00 N ATOM 0 H LYS A 31 66.355 12.349 14.396 1.00 0.00 H new ATOM 0 HA LYS A 31 64.114 10.402 14.612 1.00 0.00 H new ATOM 0 HB2 LYS A 31 65.134 12.312 16.761 1.00 0.00 H new ATOM 0 HB3 LYS A 31 63.643 11.395 16.854 1.00 0.00 H new ATOM 0 HG2 LYS A 31 64.964 9.243 16.673 1.00 0.00 H new ATOM 0 HG3 LYS A 31 66.451 10.167 16.601 1.00 0.00 H new ATOM 0 HD2 LYS A 31 65.959 11.139 18.879 1.00 0.00 H new ATOM 0 HD3 LYS A 31 64.469 10.218 18.951 1.00 0.00 H new ATOM 0 HE2 LYS A 31 65.788 8.074 18.803 1.00 0.00 H new ATOM 0 HE3 LYS A 31 67.277 8.996 18.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 66.792 8.283 20.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 66.738 9.977 20.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 65.295 9.084 20.965 1.00 0.00 H new ATOM 449 N HIS A 32 64.026 12.874 13.114 1.00 0.00 N ATOM 450 CA HIS A 32 63.321 13.985 12.466 1.00 0.00 C ATOM 451 C HIS A 32 61.971 13.552 11.900 1.00 0.00 C ATOM 452 O HIS A 32 61.034 14.351 11.859 1.00 0.00 O ATOM 453 CB HIS A 32 64.171 14.561 11.339 1.00 0.00 C ATOM 454 CG HIS A 32 65.003 15.696 11.875 1.00 0.00 C ATOM 455 ND1 HIS A 32 64.673 17.025 11.661 1.00 0.00 N ATOM 456 CD2 HIS A 32 66.163 15.713 12.613 1.00 0.00 C ATOM 457 CE1 HIS A 32 65.613 17.779 12.257 1.00 0.00 C ATOM 458 NE2 HIS A 32 66.545 17.031 12.855 1.00 0.00 N ATOM 0 H HIS A 32 64.721 12.415 12.525 1.00 0.00 H new ATOM 0 HA HIS A 32 63.145 14.743 13.229 1.00 0.00 H new ATOM 0 HB2 HIS A 32 64.816 13.787 10.922 1.00 0.00 H new ATOM 0 HB3 HIS A 32 63.532 14.914 10.530 1.00 0.00 H new ATOM 0 HD2 HIS A 32 66.697 14.838 12.953 1.00 0.00 H new ATOM 0 HE1 HIS A 32 65.615 18.859 12.253 1.00 0.00 H new ATOM 0 HE2 HIS A 32 67.360 17.355 13.376 1.00 0.00 H new ATOM 466 N THR A 33 61.888 12.297 11.450 1.00 0.00 N ATOM 467 CA THR A 33 60.652 11.772 10.862 1.00 0.00 C ATOM 468 C THR A 33 59.652 11.375 11.950 1.00 0.00 C ATOM 469 O THR A 33 58.505 11.040 11.654 1.00 0.00 O ATOM 470 CB THR A 33 60.974 10.563 9.968 1.00 0.00 C ATOM 471 OG1 THR A 33 61.365 9.478 10.783 1.00 0.00 O ATOM 472 CG2 THR A 33 62.129 10.887 9.001 1.00 0.00 C ATOM 0 H THR A 33 62.658 11.628 11.481 1.00 0.00 H new ATOM 0 HA THR A 33 60.197 12.556 10.257 1.00 0.00 H new ATOM 0 HB THR A 33 60.084 10.314 9.390 1.00 0.00 H new ATOM 0 HG1 THR A 33 60.571 8.979 11.066 1.00 0.00 H new ATOM 0 HG21 THR A 33 62.338 10.016 8.379 1.00 0.00 H new ATOM 0 HG22 THR A 33 61.847 11.727 8.366 1.00 0.00 H new ATOM 0 HG23 THR A 33 63.020 11.147 9.573 1.00 0.00 H new ATOM 480 N ASP A 34 60.082 11.430 13.209 1.00 0.00 N ATOM 481 CA ASP A 34 59.196 11.089 14.327 1.00 0.00 C ATOM 482 C ASP A 34 58.068 12.104 14.446 1.00 0.00 C ATOM 483 O ASP A 34 57.044 11.827 15.074 1.00 0.00 O ATOM 484 CB ASP A 34 59.982 11.049 15.644 1.00 0.00 C ATOM 485 CG ASP A 34 60.674 9.699 15.813 1.00 0.00 C ATOM 486 OD1 ASP A 34 59.971 8.724 15.995 1.00 0.00 O ATOM 487 OD2 ASP A 34 61.887 9.653 15.756 1.00 0.00 O ATOM 0 H ASP A 34 61.026 11.704 13.482 1.00 0.00 H new ATOM 0 HA ASP A 34 58.773 10.104 14.130 1.00 0.00 H new ATOM 0 HB2 ASP A 34 60.723 11.848 15.656 1.00 0.00 H new ATOM 0 HB3 ASP A 34 59.308 11.226 16.482 1.00 0.00 H new ATOM 492 N MET A 35 58.265 13.269 13.831 1.00 0.00 N ATOM 493 CA MET A 35 57.262 14.338 13.854 1.00 0.00 C ATOM 494 C MET A 35 56.183 14.058 12.813 1.00 0.00 C ATOM 495 O MET A 35 56.494 13.723 11.669 1.00 0.00 O ATOM 496 CB MET A 35 57.922 15.694 13.543 1.00 0.00 C ATOM 497 CG MET A 35 58.843 16.141 14.696 1.00 0.00 C ATOM 498 SD MET A 35 59.774 17.618 14.188 1.00 0.00 S ATOM 499 CE MET A 35 58.676 18.901 14.860 1.00 0.00 C ATOM 0 H MET A 35 59.111 13.499 13.309 1.00 0.00 H new ATOM 0 HA MET A 35 56.815 14.373 14.847 1.00 0.00 H new ATOM 0 HB2 MET A 35 58.499 15.618 12.621 1.00 0.00 H new ATOM 0 HB3 MET A 35 57.152 16.447 13.376 1.00 0.00 H new ATOM 0 HG2 MET A 35 58.251 16.359 15.585 1.00 0.00 H new ATOM 0 HG3 MET A 35 59.530 15.337 14.959 1.00 0.00 H new ATOM 0 HE1 MET A 35 59.090 19.885 14.642 1.00 0.00 H new ATOM 0 HE2 MET A 35 57.691 18.813 14.403 1.00 0.00 H new ATOM 0 HE3 MET A 35 58.588 18.776 15.939 1.00 0.00 H new ATOM 509 N ASP A 36 54.921 14.208 13.221 1.00 0.00 N ATOM 510 CA ASP A 36 53.786 13.975 12.327 1.00 0.00 C ATOM 511 C ASP A 36 53.561 15.182 11.418 1.00 0.00 C ATOM 512 O ASP A 36 52.907 16.149 11.817 1.00 0.00 O ATOM 513 CB ASP A 36 52.522 13.704 13.154 1.00 0.00 C ATOM 514 CG ASP A 36 51.328 13.485 12.230 1.00 0.00 C ATOM 515 OD1 ASP A 36 51.411 12.606 11.386 1.00 0.00 O ATOM 516 OD2 ASP A 36 50.352 14.200 12.380 1.00 0.00 O ATOM 0 H ASP A 36 54.660 14.490 14.166 1.00 0.00 H new ATOM 0 HA ASP A 36 54.005 13.108 11.704 1.00 0.00 H new ATOM 0 HB2 ASP A 36 52.671 12.826 13.783 1.00 0.00 H new ATOM 0 HB3 ASP A 36 52.327 14.544 13.820 1.00 0.00 H new ATOM 521 N LEU A 37 54.123 15.094 10.198 1.00 0.00 N ATOM 522 CA LEU A 37 54.021 16.155 9.177 1.00 0.00 C ATOM 523 C LEU A 37 53.482 15.572 7.875 1.00 0.00 C ATOM 524 O LEU A 37 54.219 14.951 7.108 1.00 0.00 O ATOM 525 CB LEU A 37 55.413 16.768 8.904 1.00 0.00 C ATOM 526 CG LEU A 37 55.947 17.581 10.127 1.00 0.00 C ATOM 527 CD1 LEU A 37 57.438 17.903 9.939 1.00 0.00 C ATOM 528 CD2 LEU A 37 55.189 18.916 10.358 1.00 0.00 C ATOM 0 H LEU A 37 54.662 14.284 9.891 1.00 0.00 H new ATOM 0 HA LEU A 37 53.346 16.926 9.548 1.00 0.00 H new ATOM 0 HB2 LEU A 37 56.118 15.973 8.662 1.00 0.00 H new ATOM 0 HB3 LEU A 37 55.357 17.420 8.032 1.00 0.00 H new ATOM 0 HG LEU A 37 55.785 16.948 10.999 1.00 0.00 H new ATOM 0 HD11 LEU A 37 57.799 18.470 10.797 1.00 0.00 H new ATOM 0 HD12 LEU A 37 58.003 16.975 9.854 1.00 0.00 H new ATOM 0 HD13 LEU A 37 57.571 18.493 9.032 1.00 0.00 H new ATOM 0 HD21 LEU A 37 55.611 19.429 11.222 1.00 0.00 H new ATOM 0 HD22 LEU A 37 55.289 19.549 9.476 1.00 0.00 H new ATOM 0 HD23 LEU A 37 54.134 18.709 10.538 1.00 0.00 H new ATOM 540 N THR A 38 52.195 15.789 7.628 1.00 0.00 N ATOM 541 CA THR A 38 51.557 15.295 6.408 1.00 0.00 C ATOM 542 C THR A 38 52.066 16.068 5.195 1.00 0.00 C ATOM 543 O THR A 38 52.173 15.527 4.095 1.00 0.00 O ATOM 544 CB THR A 38 50.033 15.439 6.505 1.00 0.00 C ATOM 545 OG1 THR A 38 49.712 16.748 6.953 1.00 0.00 O ATOM 546 CG2 THR A 38 49.454 14.403 7.478 1.00 0.00 C ATOM 0 H THR A 38 51.573 16.302 8.253 1.00 0.00 H new ATOM 0 HA THR A 38 51.808 14.241 6.293 1.00 0.00 H new ATOM 0 HB THR A 38 49.599 15.269 5.520 1.00 0.00 H new ATOM 0 HG1 THR A 38 48.739 16.843 7.014 1.00 0.00 H new ATOM 0 HG21 THR A 38 48.372 14.521 7.533 1.00 0.00 H new ATOM 0 HG22 THR A 38 49.692 13.400 7.125 1.00 0.00 H new ATOM 0 HG23 THR A 38 49.886 14.552 8.467 1.00 0.00 H new ATOM 554 N TYR A 39 52.368 17.341 5.413 1.00 0.00 N ATOM 555 CA TYR A 39 52.860 18.209 4.347 1.00 0.00 C ATOM 556 C TYR A 39 54.171 17.684 3.768 1.00 0.00 C ATOM 557 O TYR A 39 54.354 17.665 2.550 1.00 0.00 O ATOM 558 CB TYR A 39 53.071 19.620 4.900 1.00 0.00 C ATOM 559 CG TYR A 39 53.695 20.514 3.821 1.00 0.00 C ATOM 560 CD1 TYR A 39 52.876 21.061 2.827 1.00 0.00 C ATOM 561 CD2 TYR A 39 55.067 20.789 3.826 1.00 0.00 C ATOM 562 CE1 TYR A 39 53.428 21.884 1.841 1.00 0.00 C ATOM 563 CE2 TYR A 39 55.619 21.610 2.842 1.00 0.00 C ATOM 564 CZ TYR A 39 54.802 22.158 1.846 1.00 0.00 C ATOM 565 OH TYR A 39 55.349 22.970 0.873 1.00 0.00 O ATOM 0 H TYR A 39 52.281 17.798 6.321 1.00 0.00 H new ATOM 0 HA TYR A 39 52.119 18.227 3.548 1.00 0.00 H new ATOM 0 HB2 TYR A 39 52.119 20.039 5.226 1.00 0.00 H new ATOM 0 HB3 TYR A 39 53.720 19.584 5.775 1.00 0.00 H new ATOM 0 HD1 TYR A 39 51.817 20.847 2.822 1.00 0.00 H new ATOM 0 HD2 TYR A 39 55.699 20.365 4.592 1.00 0.00 H new ATOM 0 HE1 TYR A 39 52.795 22.309 1.076 1.00 0.00 H new ATOM 0 HE2 TYR A 39 56.678 21.823 2.849 1.00 0.00 H new ATOM 0 HH TYR A 39 56.313 23.057 1.024 1.00 0.00 H new ATOM 575 N THR A 40 55.084 17.276 4.646 1.00 0.00 N ATOM 576 CA THR A 40 56.382 16.768 4.207 1.00 0.00 C ATOM 577 C THR A 40 56.196 15.522 3.340 1.00 0.00 C ATOM 578 O THR A 40 55.526 14.570 3.744 1.00 0.00 O ATOM 579 CB THR A 40 57.246 16.448 5.448 1.00 0.00 C ATOM 580 OG1 THR A 40 57.569 17.663 6.107 1.00 0.00 O ATOM 581 CG2 THR A 40 58.557 15.722 5.074 1.00 0.00 C ATOM 0 H THR A 40 54.952 17.287 5.657 1.00 0.00 H new ATOM 0 HA THR A 40 56.887 17.524 3.606 1.00 0.00 H new ATOM 0 HB THR A 40 56.669 15.787 6.095 1.00 0.00 H new ATOM 0 HG1 THR A 40 58.116 17.471 6.897 1.00 0.00 H new ATOM 0 HG21 THR A 40 59.131 15.518 5.978 1.00 0.00 H new ATOM 0 HG22 THR A 40 58.323 14.783 4.573 1.00 0.00 H new ATOM 0 HG23 THR A 40 59.144 16.352 4.406 1.00 0.00 H new ATOM 589 N ASP A 41 56.809 15.547 2.152 1.00 0.00 N ATOM 590 CA ASP A 41 56.732 14.431 1.209 1.00 0.00 C ATOM 591 C ASP A 41 57.730 13.342 1.589 1.00 0.00 C ATOM 592 O ASP A 41 58.597 13.545 2.439 1.00 0.00 O ATOM 593 CB ASP A 41 57.037 14.927 -0.208 1.00 0.00 C ATOM 594 CG ASP A 41 56.036 16.006 -0.616 1.00 0.00 C ATOM 595 OD1 ASP A 41 54.847 15.740 -0.546 1.00 0.00 O ATOM 596 OD2 ASP A 41 56.475 17.078 -0.994 1.00 0.00 O ATOM 0 H ASP A 41 57.367 16.334 1.821 1.00 0.00 H new ATOM 0 HA ASP A 41 55.724 14.017 1.244 1.00 0.00 H new ATOM 0 HB2 ASP A 41 58.050 15.326 -0.251 1.00 0.00 H new ATOM 0 HB3 ASP A 41 56.992 14.095 -0.910 1.00 0.00 H new ATOM 601 N ARG A 42 57.602 12.184 0.949 1.00 0.00 N ATOM 602 CA ARG A 42 58.498 11.066 1.226 1.00 0.00 C ATOM 603 C ARG A 42 59.926 11.423 0.827 1.00 0.00 C ATOM 604 O ARG A 42 60.280 11.351 -0.353 1.00 0.00 O ATOM 605 CB ARG A 42 58.054 9.814 0.444 1.00 0.00 C ATOM 606 CG ARG A 42 56.685 9.289 0.958 1.00 0.00 C ATOM 607 CD ARG A 42 56.196 8.095 0.114 1.00 0.00 C ATOM 608 NE ARG A 42 57.124 6.972 0.232 1.00 0.00 N ATOM 609 CZ ARG A 42 56.949 5.853 -0.455 1.00 0.00 C ATOM 610 NH1 ARG A 42 55.926 5.731 -1.255 1.00 0.00 N ATOM 611 NH2 ARG A 42 57.799 4.870 -0.333 1.00 0.00 N ATOM 0 H ARG A 42 56.893 11.996 0.241 1.00 0.00 H new ATOM 0 HA ARG A 42 58.460 10.856 2.295 1.00 0.00 H new ATOM 0 HB2 ARG A 42 57.981 10.052 -0.617 1.00 0.00 H new ATOM 0 HB3 ARG A 42 58.807 9.033 0.544 1.00 0.00 H new ATOM 0 HG2 ARG A 42 56.776 8.988 2.002 1.00 0.00 H new ATOM 0 HG3 ARG A 42 55.947 10.091 0.921 1.00 0.00 H new ATOM 0 HD2 ARG A 42 55.203 7.790 0.445 1.00 0.00 H new ATOM 0 HD3 ARG A 42 56.107 8.393 -0.931 1.00 0.00 H new ATOM 0 HE ARG A 42 57.925 7.052 0.858 1.00 0.00 H new ATOM 0 HH11 ARG A 42 55.260 6.498 -1.352 1.00 0.00 H new ATOM 0 HH12 ARG A 42 55.792 4.869 -1.784 1.00 0.00 H new ATOM 0 HH21 ARG A 42 58.600 4.963 0.292 1.00 0.00 H new ATOM 0 HH22 ARG A 42 57.663 4.009 -0.863 1.00 0.00 H new ATOM 625 N ASP A 43 60.736 11.800 1.825 1.00 0.00 N ATOM 626 CA ASP A 43 62.138 12.173 1.604 1.00 0.00 C ATOM 627 C ASP A 43 63.036 10.941 1.652 1.00 0.00 C ATOM 628 O ASP A 43 64.256 11.052 1.780 1.00 0.00 O ATOM 629 CB ASP A 43 62.579 13.164 2.683 1.00 0.00 C ATOM 630 CG ASP A 43 61.644 14.370 2.702 1.00 0.00 C ATOM 631 OD1 ASP A 43 61.413 14.931 1.646 1.00 0.00 O ATOM 632 OD2 ASP A 43 61.170 14.710 3.776 1.00 0.00 O ATOM 0 H ASP A 43 60.441 11.855 2.800 1.00 0.00 H new ATOM 0 HA ASP A 43 62.225 12.633 0.619 1.00 0.00 H new ATOM 0 HB2 ASP A 43 62.576 12.677 3.658 1.00 0.00 H new ATOM 0 HB3 ASP A 43 63.602 13.490 2.492 1.00 0.00 H new ATOM 637 N TYR A 44 62.411 9.775 1.524 1.00 0.00 N ATOM 638 CA TYR A 44 63.131 8.501 1.532 1.00 0.00 C ATOM 639 C TYR A 44 63.741 8.238 0.160 1.00 0.00 C ATOM 640 O TYR A 44 63.115 8.548 -0.857 1.00 0.00 O ATOM 641 CB TYR A 44 62.173 7.362 1.890 1.00 0.00 C ATOM 642 CG TYR A 44 61.715 7.517 3.347 1.00 0.00 C ATOM 643 CD1 TYR A 44 60.590 8.298 3.646 1.00 0.00 C ATOM 644 CD2 TYR A 44 62.415 6.875 4.379 1.00 0.00 C ATOM 645 CE1 TYR A 44 60.167 8.436 4.972 1.00 0.00 C ATOM 646 CE2 TYR A 44 61.992 7.017 5.707 1.00 0.00 C ATOM 647 CZ TYR A 44 60.867 7.796 6.005 1.00 0.00 C ATOM 648 OH TYR A 44 60.449 7.935 7.313 1.00 0.00 O ATOM 0 H TYR A 44 61.401 9.683 1.413 1.00 0.00 H new ATOM 0 HA TYR A 44 63.926 8.552 2.276 1.00 0.00 H new ATOM 0 HB2 TYR A 44 61.311 7.375 1.223 1.00 0.00 H new ATOM 0 HB3 TYR A 44 62.667 6.400 1.753 1.00 0.00 H new ATOM 0 HD1 TYR A 44 60.050 8.793 2.853 1.00 0.00 H new ATOM 0 HD2 TYR A 44 63.280 6.271 4.150 1.00 0.00 H new ATOM 0 HE1 TYR A 44 59.299 9.037 5.201 1.00 0.00 H new ATOM 0 HE2 TYR A 44 62.534 6.525 6.501 1.00 0.00 H new ATOM 0 HH TYR A 44 61.044 7.426 7.902 1.00 0.00 H new ATOM 658 N LYS A 45 64.963 7.677 0.161 1.00 0.00 N ATOM 659 CA LYS A 45 65.709 7.359 -1.071 1.00 0.00 C ATOM 660 C LYS A 45 66.166 5.904 -1.039 1.00 0.00 C ATOM 661 O LYS A 45 66.479 5.366 0.023 1.00 0.00 O ATOM 662 CB LYS A 45 66.949 8.268 -1.194 1.00 0.00 C ATOM 663 CG LYS A 45 66.539 9.756 -1.375 1.00 0.00 C ATOM 664 CD LYS A 45 67.793 10.667 -1.461 1.00 0.00 C ATOM 665 CE LYS A 45 67.390 12.145 -1.655 1.00 0.00 C ATOM 666 NZ LYS A 45 68.623 12.980 -1.719 1.00 0.00 N ATOM 0 H LYS A 45 65.462 7.431 1.016 1.00 0.00 H new ATOM 0 HA LYS A 45 65.052 7.523 -1.925 1.00 0.00 H new ATOM 0 HB2 LYS A 45 67.569 8.165 -0.303 1.00 0.00 H new ATOM 0 HB3 LYS A 45 67.554 7.949 -2.042 1.00 0.00 H new ATOM 0 HG2 LYS A 45 65.942 9.866 -2.280 1.00 0.00 H new ATOM 0 HG3 LYS A 45 65.913 10.070 -0.540 1.00 0.00 H new ATOM 0 HD2 LYS A 45 68.385 10.564 -0.552 1.00 0.00 H new ATOM 0 HD3 LYS A 45 68.424 10.346 -2.290 1.00 0.00 H new ATOM 0 HE2 LYS A 45 66.810 12.260 -2.570 1.00 0.00 H new ATOM 0 HE3 LYS A 45 66.755 12.473 -0.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 68.360 13.978 -1.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 69.159 12.876 -0.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 69.211 12.669 -2.518 1.00 0.00 H new ATOM 680 N ASN A 46 66.197 5.277 -2.214 1.00 0.00 N ATOM 681 CA ASN A 46 66.610 3.882 -2.327 1.00 0.00 C ATOM 682 C ASN A 46 68.121 3.751 -2.146 1.00 0.00 C ATOM 683 O ASN A 46 68.893 4.039 -3.064 1.00 0.00 O ATOM 684 CB ASN A 46 66.209 3.332 -3.699 1.00 0.00 C ATOM 685 CG ASN A 46 64.691 3.376 -3.857 1.00 0.00 C ATOM 686 OD1 ASN A 46 63.962 2.842 -3.020 1.00 0.00 O ATOM 687 ND2 ASN A 46 64.168 3.994 -4.881 1.00 0.00 N ATOM 0 H ASN A 46 65.941 5.714 -3.100 1.00 0.00 H new ATOM 0 HA ASN A 46 66.113 3.310 -1.544 1.00 0.00 H new ATOM 0 HB2 ASN A 46 66.682 3.918 -4.487 1.00 0.00 H new ATOM 0 HB3 ASN A 46 66.564 2.307 -3.807 1.00 0.00 H new ATOM 0 HD21 ASN A 46 63.155 4.035 -4.989 1.00 0.00 H new ATOM 0 HD22 ASN A 46 64.773 4.436 -5.573 1.00 0.00 H new ATOM 694 N CYS A 47 68.527 3.313 -0.955 1.00 0.00 N ATOM 695 CA CYS A 47 69.944 3.136 -0.638 1.00 0.00 C ATOM 696 C CYS A 47 70.494 1.861 -1.270 1.00 0.00 C ATOM 697 O CYS A 47 69.862 0.807 -1.212 1.00 0.00 O ATOM 698 CB CYS A 47 70.125 3.061 0.876 1.00 0.00 C ATOM 699 SG CYS A 47 71.660 2.178 1.247 1.00 0.00 S ATOM 0 H CYS A 47 67.894 3.074 -0.192 1.00 0.00 H new ATOM 0 HA CYS A 47 70.491 3.989 -1.041 1.00 0.00 H new ATOM 0 HB2 CYS A 47 70.156 4.064 1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 47 69.277 2.549 1.331 1.00 0.00 H new ATOM 0 HG CYS A 47 72.319 2.821 2.165 1.00 0.00 H new ATOM 705 N GLU A 48 71.680 1.967 -1.865 1.00 0.00 N ATOM 706 CA GLU A 48 72.313 0.815 -2.502 1.00 0.00 C ATOM 707 C GLU A 48 72.765 -0.192 -1.444 1.00 0.00 C ATOM 708 O GLU A 48 73.438 0.173 -0.480 1.00 0.00 O ATOM 709 CB GLU A 48 73.539 1.260 -3.323 1.00 0.00 C ATOM 710 CG GLU A 48 73.117 2.112 -4.542 1.00 0.00 C ATOM 711 CD GLU A 48 74.353 2.644 -5.276 1.00 0.00 C ATOM 712 OE1 GLU A 48 75.447 2.213 -4.953 1.00 0.00 O ATOM 713 OE2 GLU A 48 74.177 3.476 -6.151 1.00 0.00 O ATOM 0 H GLU A 48 72.218 2.832 -1.919 1.00 0.00 H new ATOM 0 HA GLU A 48 71.582 0.350 -3.163 1.00 0.00 H new ATOM 0 HB2 GLU A 48 74.214 1.836 -2.690 1.00 0.00 H new ATOM 0 HB3 GLU A 48 74.090 0.383 -3.662 1.00 0.00 H new ATOM 0 HG2 GLU A 48 72.513 1.511 -5.222 1.00 0.00 H new ATOM 0 HG3 GLU A 48 72.495 2.945 -4.214 1.00 0.00 H new ATOM 720 N SER A 49 72.394 -1.458 -1.646 1.00 0.00 N ATOM 721 CA SER A 49 72.761 -2.535 -0.727 1.00 0.00 C ATOM 722 C SER A 49 74.197 -2.968 -0.973 1.00 0.00 C ATOM 723 O SER A 49 74.773 -2.652 -2.017 1.00 0.00 O ATOM 724 CB SER A 49 71.826 -3.728 -0.929 1.00 0.00 C ATOM 725 OG SER A 49 72.298 -4.514 -2.016 1.00 0.00 O ATOM 0 H SER A 49 71.836 -1.763 -2.444 1.00 0.00 H new ATOM 0 HA SER A 49 72.670 -2.170 0.296 1.00 0.00 H new ATOM 0 HB2 SER A 49 71.784 -4.330 -0.021 1.00 0.00 H new ATOM 0 HB3 SER A 49 70.812 -3.381 -1.129 1.00 0.00 H new ATOM 0 HG SER A 49 71.702 -5.281 -2.148 1.00 0.00 H new ATOM 731 N TYR A 50 74.774 -3.700 -0.011 1.00 0.00 N ATOM 732 CA TYR A 50 76.155 -4.192 -0.127 1.00 0.00 C ATOM 733 C TYR A 50 76.374 -5.372 0.830 1.00 0.00 C ATOM 734 O TYR A 50 76.732 -6.466 0.388 1.00 0.00 O ATOM 735 CB TYR A 50 77.173 -3.062 0.165 1.00 0.00 C ATOM 736 CG TYR A 50 78.551 -3.455 -0.389 1.00 0.00 C ATOM 737 CD1 TYR A 50 79.416 -4.240 0.389 1.00 0.00 C ATOM 738 CD2 TYR A 50 78.951 -3.026 -1.661 1.00 0.00 C ATOM 739 CE1 TYR A 50 80.673 -4.596 -0.108 1.00 0.00 C ATOM 740 CE2 TYR A 50 80.211 -3.384 -2.157 1.00 0.00 C ATOM 741 CZ TYR A 50 81.072 -4.168 -1.382 1.00 0.00 C ATOM 742 OH TYR A 50 82.314 -4.521 -1.871 1.00 0.00 O ATOM 0 H TYR A 50 74.307 -3.965 0.856 1.00 0.00 H new ATOM 0 HA TYR A 50 76.315 -4.531 -1.150 1.00 0.00 H new ATOM 0 HB2 TYR A 50 76.838 -2.130 -0.291 1.00 0.00 H new ATOM 0 HB3 TYR A 50 77.238 -2.886 1.239 1.00 0.00 H new ATOM 0 HD1 TYR A 50 79.111 -4.569 1.371 1.00 0.00 H new ATOM 0 HD2 TYR A 50 78.288 -2.419 -2.259 1.00 0.00 H new ATOM 0 HE1 TYR A 50 81.338 -5.202 0.490 1.00 0.00 H new ATOM 0 HE2 TYR A 50 80.518 -3.054 -3.139 1.00 0.00 H new ATOM 0 HH TYR A 50 82.432 -4.144 -2.768 1.00 0.00 H new ATOM 752 N HIS A 51 76.148 -5.130 2.134 1.00 0.00 N ATOM 753 CA HIS A 51 76.308 -6.153 3.181 1.00 0.00 C ATOM 754 C HIS A 51 74.990 -6.876 3.452 1.00 0.00 C ATOM 755 O HIS A 51 74.965 -7.858 4.196 1.00 0.00 O ATOM 756 CB HIS A 51 76.783 -5.489 4.480 1.00 0.00 C ATOM 757 CG HIS A 51 78.254 -5.187 4.396 1.00 0.00 C ATOM 758 ND1 HIS A 51 79.213 -6.181 4.519 1.00 0.00 N ATOM 759 CD2 HIS A 51 78.951 -4.016 4.229 1.00 0.00 C ATOM 760 CE1 HIS A 51 80.418 -5.595 4.424 1.00 0.00 C ATOM 761 NE2 HIS A 51 80.316 -4.277 4.248 1.00 0.00 N ATOM 0 H HIS A 51 75.850 -4.222 2.490 1.00 0.00 H new ATOM 0 HA HIS A 51 77.043 -6.879 2.833 1.00 0.00 H new ATOM 0 HB2 HIS A 51 76.224 -4.569 4.653 1.00 0.00 H new ATOM 0 HB3 HIS A 51 76.586 -6.146 5.327 1.00 0.00 H new ATOM 0 HD2 HIS A 51 78.506 -3.040 4.102 1.00 0.00 H new ATOM 0 HE1 HIS A 51 81.356 -6.127 4.483 1.00 0.00 H new ATOM 0 HE2 HIS A 51 81.077 -3.605 4.149 1.00 0.00 H new ATOM 769 N LYS A 52 73.914 -6.385 2.822 1.00 0.00 N ATOM 770 CA LYS A 52 72.567 -6.953 2.959 1.00 0.00 C ATOM 771 C LYS A 52 72.186 -7.155 4.427 1.00 0.00 C ATOM 772 O LYS A 52 72.484 -8.190 5.025 1.00 0.00 O ATOM 773 CB LYS A 52 72.458 -8.285 2.205 1.00 0.00 C ATOM 774 CG LYS A 52 72.679 -8.078 0.683 1.00 0.00 C ATOM 775 CD LYS A 52 72.632 -9.430 -0.071 1.00 0.00 C ATOM 776 CE LYS A 52 72.868 -9.215 -1.577 1.00 0.00 C ATOM 777 NZ LYS A 52 72.831 -10.535 -2.270 1.00 0.00 N ATOM 0 H LYS A 52 73.955 -5.578 2.200 1.00 0.00 H new ATOM 0 HA LYS A 52 71.870 -6.238 2.522 1.00 0.00 H new ATOM 0 HB2 LYS A 52 73.196 -8.988 2.592 1.00 0.00 H new ATOM 0 HB3 LYS A 52 71.476 -8.726 2.378 1.00 0.00 H new ATOM 0 HG2 LYS A 52 71.914 -7.410 0.288 1.00 0.00 H new ATOM 0 HG3 LYS A 52 73.642 -7.596 0.513 1.00 0.00 H new ATOM 0 HD2 LYS A 52 73.390 -10.103 0.330 1.00 0.00 H new ATOM 0 HD3 LYS A 52 71.665 -9.908 0.087 1.00 0.00 H new ATOM 0 HE2 LYS A 52 72.104 -8.554 -1.987 1.00 0.00 H new ATOM 0 HE3 LYS A 52 73.831 -8.731 -1.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 72.990 -10.397 -3.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 73.575 -11.151 -1.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 71.902 -10.979 -2.122 1.00 0.00 H new ATOM 791 N CYS A 53 71.525 -6.154 4.997 1.00 0.00 N ATOM 792 CA CYS A 53 71.099 -6.203 6.401 1.00 0.00 C ATOM 793 C CYS A 53 70.138 -7.368 6.681 1.00 0.00 C ATOM 794 O CYS A 53 69.933 -8.248 5.841 1.00 0.00 O ATOM 795 CB CYS A 53 70.417 -4.886 6.776 1.00 0.00 C ATOM 796 SG CYS A 53 68.713 -4.894 6.169 1.00 0.00 S ATOM 0 H CYS A 53 71.269 -5.294 4.512 1.00 0.00 H new ATOM 0 HA CYS A 53 71.992 -6.358 7.006 1.00 0.00 H new ATOM 0 HB2 CYS A 53 70.428 -4.754 7.858 1.00 0.00 H new ATOM 0 HB3 CYS A 53 70.963 -4.046 6.347 1.00 0.00 H new ATOM 0 HG CYS A 53 68.133 -3.776 6.490 1.00 0.00 H new ATOM 802 N SER A 54 69.550 -7.352 7.882 1.00 0.00 N ATOM 803 CA SER A 54 68.602 -8.394 8.304 1.00 0.00 C ATOM 804 C SER A 54 67.715 -7.890 9.445 1.00 0.00 C ATOM 805 O SER A 54 67.096 -8.693 10.148 1.00 0.00 O ATOM 806 CB SER A 54 69.367 -9.637 8.779 1.00 0.00 C ATOM 807 OG SER A 54 70.277 -10.064 7.773 1.00 0.00 O ATOM 0 H SER A 54 69.713 -6.628 8.582 1.00 0.00 H new ATOM 0 HA SER A 54 67.975 -8.648 7.449 1.00 0.00 H new ATOM 0 HB2 SER A 54 69.908 -9.412 9.698 1.00 0.00 H new ATOM 0 HB3 SER A 54 68.666 -10.439 9.010 1.00 0.00 H new ATOM 0 HG SER A 54 70.026 -9.665 6.914 1.00 0.00 H new ATOM 813 N ASP A 55 67.681 -6.556 9.616 1.00 0.00 N ATOM 814 CA ASP A 55 66.891 -5.901 10.676 1.00 0.00 C ATOM 815 C ASP A 55 66.071 -4.735 10.117 1.00 0.00 C ATOM 816 O ASP A 55 65.537 -3.933 10.881 1.00 0.00 O ATOM 817 CB ASP A 55 67.835 -5.399 11.767 1.00 0.00 C ATOM 818 CG ASP A 55 68.669 -6.556 12.304 1.00 0.00 C ATOM 819 OD1 ASP A 55 68.097 -7.435 12.931 1.00 0.00 O ATOM 820 OD2 ASP A 55 69.866 -6.550 12.078 1.00 0.00 O ATOM 0 H ASP A 55 68.198 -5.904 9.026 1.00 0.00 H new ATOM 0 HA ASP A 55 66.195 -6.629 11.092 1.00 0.00 H new ATOM 0 HB2 ASP A 55 68.488 -4.624 11.366 1.00 0.00 H new ATOM 0 HB3 ASP A 55 67.262 -4.946 12.576 1.00 0.00 H new ATOM 825 N LEU A 56 65.961 -4.669 8.778 1.00 0.00 N ATOM 826 CA LEU A 56 65.186 -3.640 8.058 1.00 0.00 C ATOM 827 C LEU A 56 65.731 -2.247 8.320 1.00 0.00 C ATOM 828 O LEU A 56 65.112 -1.242 7.963 1.00 0.00 O ATOM 829 CB LEU A 56 63.698 -3.675 8.436 1.00 0.00 C ATOM 830 CG LEU A 56 63.140 -5.144 8.434 1.00 0.00 C ATOM 831 CD1 LEU A 56 62.572 -5.531 9.813 1.00 0.00 C ATOM 832 CD2 LEU A 56 62.019 -5.324 7.391 1.00 0.00 C ATOM 0 H LEU A 56 66.414 -5.338 8.156 1.00 0.00 H new ATOM 0 HA LEU A 56 65.285 -3.871 6.997 1.00 0.00 H new ATOM 0 HB2 LEU A 56 63.561 -3.234 9.423 1.00 0.00 H new ATOM 0 HB3 LEU A 56 63.128 -3.067 7.733 1.00 0.00 H new ATOM 0 HG LEU A 56 63.982 -5.789 8.184 1.00 0.00 H new ATOM 0 HD11 LEU A 56 62.194 -6.553 9.777 1.00 0.00 H new ATOM 0 HD12 LEU A 56 63.359 -5.461 10.563 1.00 0.00 H new ATOM 0 HD13 LEU A 56 61.760 -4.853 10.075 1.00 0.00 H new ATOM 0 HD21 LEU A 56 61.658 -6.352 7.419 1.00 0.00 H new ATOM 0 HD22 LEU A 56 61.198 -4.645 7.619 1.00 0.00 H new ATOM 0 HD23 LEU A 56 62.408 -5.103 6.397 1.00 0.00 H new ATOM 844 N CYS A 57 66.891 -2.223 8.940 1.00 0.00 N ATOM 845 CA CYS A 57 67.587 -1.001 9.286 1.00 0.00 C ATOM 846 C CYS A 57 68.411 -0.554 8.087 1.00 0.00 C ATOM 847 O CYS A 57 69.269 -1.283 7.597 1.00 0.00 O ATOM 848 CB CYS A 57 68.454 -1.310 10.492 1.00 0.00 C ATOM 849 SG CYS A 57 69.739 -0.056 10.741 1.00 0.00 S ATOM 0 H CYS A 57 67.387 -3.068 9.223 1.00 0.00 H new ATOM 0 HA CYS A 57 66.905 -0.188 9.536 1.00 0.00 H new ATOM 0 HB2 CYS A 57 67.829 -1.370 11.383 1.00 0.00 H new ATOM 0 HB3 CYS A 57 68.920 -2.287 10.363 1.00 0.00 H new ATOM 0 HG CYS A 57 70.870 -0.640 11.006 1.00 0.00 H new ATOM 854 N GLN A 58 68.084 0.615 7.579 1.00 0.00 N ATOM 855 CA GLN A 58 68.733 1.139 6.386 1.00 0.00 C ATOM 856 C GLN A 58 70.214 1.491 6.581 1.00 0.00 C ATOM 857 O GLN A 58 71.006 1.374 5.647 1.00 0.00 O ATOM 858 CB GLN A 58 67.968 2.388 5.899 1.00 0.00 C ATOM 859 CG GLN A 58 68.145 3.577 6.874 1.00 0.00 C ATOM 860 CD GLN A 58 66.972 4.541 6.730 1.00 0.00 C ATOM 861 OE1 GLN A 58 66.535 4.828 5.616 1.00 0.00 O ATOM 862 NE2 GLN A 58 66.446 5.075 7.797 1.00 0.00 N ATOM 0 H GLN A 58 67.369 1.227 7.973 1.00 0.00 H new ATOM 0 HA GLN A 58 68.705 0.341 5.644 1.00 0.00 H new ATOM 0 HB2 GLN A 58 68.325 2.672 4.909 1.00 0.00 H new ATOM 0 HB3 GLN A 58 66.909 2.152 5.800 1.00 0.00 H new ATOM 0 HG2 GLN A 58 68.205 3.213 7.900 1.00 0.00 H new ATOM 0 HG3 GLN A 58 69.081 4.095 6.665 1.00 0.00 H new ATOM 0 HE21 GLN A 58 66.810 4.836 8.719 1.00 0.00 H new ATOM 0 HE22 GLN A 58 65.671 5.732 7.709 1.00 0.00 H new ATOM 871 N TYR A 59 70.564 1.951 7.777 1.00 0.00 N ATOM 872 CA TYR A 59 71.937 2.367 8.081 1.00 0.00 C ATOM 873 C TYR A 59 72.846 1.180 8.370 1.00 0.00 C ATOM 874 O TYR A 59 74.063 1.275 8.210 1.00 0.00 O ATOM 875 CB TYR A 59 71.918 3.310 9.271 1.00 0.00 C ATOM 876 CG TYR A 59 72.368 4.713 8.845 1.00 0.00 C ATOM 877 CD1 TYR A 59 73.732 5.005 8.758 1.00 0.00 C ATOM 878 CD2 TYR A 59 71.419 5.704 8.568 1.00 0.00 C ATOM 879 CE1 TYR A 59 74.152 6.290 8.388 1.00 0.00 C ATOM 880 CE2 TYR A 59 71.841 6.991 8.199 1.00 0.00 C ATOM 881 CZ TYR A 59 73.207 7.282 8.110 1.00 0.00 C ATOM 882 OH TYR A 59 73.623 8.548 7.745 1.00 0.00 O ATOM 0 H TYR A 59 69.916 2.047 8.558 1.00 0.00 H new ATOM 0 HA TYR A 59 72.340 2.873 7.204 1.00 0.00 H new ATOM 0 HB2 TYR A 59 70.914 3.355 9.692 1.00 0.00 H new ATOM 0 HB3 TYR A 59 72.575 2.932 10.054 1.00 0.00 H new ATOM 0 HD1 TYR A 59 74.463 4.240 8.976 1.00 0.00 H new ATOM 0 HD2 TYR A 59 70.365 5.479 8.638 1.00 0.00 H new ATOM 0 HE1 TYR A 59 75.206 6.514 8.318 1.00 0.00 H new ATOM 0 HE2 TYR A 59 71.111 7.757 7.984 1.00 0.00 H new ATOM 0 HH TYR A 59 72.841 9.116 7.586 1.00 0.00 H new ATOM 892 N CYS A 60 72.257 0.064 8.797 1.00 0.00 N ATOM 893 CA CYS A 60 73.041 -1.127 9.100 1.00 0.00 C ATOM 894 C CYS A 60 73.767 -1.623 7.858 1.00 0.00 C ATOM 895 O CYS A 60 74.757 -2.348 7.953 1.00 0.00 O ATOM 896 CB CYS A 60 72.143 -2.249 9.606 1.00 0.00 C ATOM 897 SG CYS A 60 72.093 -2.298 11.435 1.00 0.00 S ATOM 0 H CYS A 60 71.252 -0.038 8.939 1.00 0.00 H new ATOM 0 HA CYS A 60 73.764 -0.854 9.869 1.00 0.00 H new ATOM 0 HB2 CYS A 60 71.134 -2.112 9.217 1.00 0.00 H new ATOM 0 HB3 CYS A 60 72.504 -3.205 9.225 1.00 0.00 H new ATOM 0 HG CYS A 60 72.389 -1.124 11.909 1.00 0.00 H new ATOM 902 N ARG A 61 73.246 -1.248 6.695 1.00 0.00 N ATOM 903 CA ARG A 61 73.820 -1.676 5.426 1.00 0.00 C ATOM 904 C ARG A 61 75.275 -1.221 5.306 1.00 0.00 C ATOM 905 O ARG A 61 76.109 -1.952 4.771 1.00 0.00 O ATOM 906 CB ARG A 61 73.017 -1.065 4.265 1.00 0.00 C ATOM 907 CG ARG A 61 71.602 -1.691 4.183 1.00 0.00 C ATOM 908 CD ARG A 61 70.742 -0.977 3.125 1.00 0.00 C ATOM 909 NE ARG A 61 69.440 -1.630 3.025 1.00 0.00 N ATOM 910 CZ ARG A 61 68.487 -1.161 2.223 1.00 0.00 C ATOM 911 NH1 ARG A 61 68.715 -0.106 1.491 1.00 0.00 N ATOM 912 NH2 ARG A 61 67.326 -1.758 2.172 1.00 0.00 N ATOM 0 H ARG A 61 72.426 -0.648 6.605 1.00 0.00 H new ATOM 0 HA ARG A 61 73.781 -2.765 5.385 1.00 0.00 H new ATOM 0 HB2 ARG A 61 72.935 0.013 4.402 1.00 0.00 H new ATOM 0 HB3 ARG A 61 73.546 -1.228 3.326 1.00 0.00 H new ATOM 0 HG2 ARG A 61 71.683 -2.750 3.937 1.00 0.00 H new ATOM 0 HG3 ARG A 61 71.115 -1.626 5.156 1.00 0.00 H new ATOM 0 HD2 ARG A 61 70.614 0.071 3.394 1.00 0.00 H new ATOM 0 HD3 ARG A 61 71.245 -0.999 2.158 1.00 0.00 H new ATOM 0 HE ARG A 61 69.257 -2.464 3.582 1.00 0.00 H new ATOM 0 HH11 ARG A 61 69.622 0.358 1.534 1.00 0.00 H new ATOM 0 HH12 ARG A 61 67.986 0.255 0.876 1.00 0.00 H new ATOM 0 HH21 ARG A 61 67.151 -2.582 2.746 1.00 0.00 H new ATOM 0 HH22 ARG A 61 66.595 -1.400 1.558 1.00 0.00 H new ATOM 926 N TYR A 62 75.557 -0.017 5.810 1.00 0.00 N ATOM 927 CA TYR A 62 76.912 0.550 5.764 1.00 0.00 C ATOM 928 C TYR A 62 77.735 0.106 6.964 1.00 0.00 C ATOM 929 O TYR A 62 78.836 -0.427 6.797 1.00 0.00 O ATOM 930 CB TYR A 62 76.845 2.085 5.754 1.00 0.00 C ATOM 931 CG TYR A 62 76.137 2.565 4.479 1.00 0.00 C ATOM 932 CD1 TYR A 62 76.840 2.575 3.272 1.00 0.00 C ATOM 933 CD2 TYR A 62 74.797 2.974 4.515 1.00 0.00 C ATOM 934 CE1 TYR A 62 76.208 2.995 2.096 1.00 0.00 C ATOM 935 CE2 TYR A 62 74.167 3.399 3.339 1.00 0.00 C ATOM 936 CZ TYR A 62 74.868 3.407 2.131 1.00 0.00 C ATOM 937 OH TYR A 62 74.243 3.823 0.974 1.00 0.00 O ATOM 0 H TYR A 62 74.866 0.587 6.256 1.00 0.00 H new ATOM 0 HA TYR A 62 77.388 0.190 4.852 1.00 0.00 H new ATOM 0 HB2 TYR A 62 76.310 2.441 6.634 1.00 0.00 H new ATOM 0 HB3 TYR A 62 77.851 2.503 5.802 1.00 0.00 H new ATOM 0 HD1 TYR A 62 77.872 2.258 3.246 1.00 0.00 H new ATOM 0 HD2 TYR A 62 74.252 2.961 5.447 1.00 0.00 H new ATOM 0 HE1 TYR A 62 76.752 3.002 1.163 1.00 0.00 H new ATOM 0 HE2 TYR A 62 73.137 3.721 3.366 1.00 0.00 H new ATOM 0 HH TYR A 62 73.470 3.248 0.795 1.00 0.00 H new ATOM 947 N GLN A 63 77.190 0.352 8.166 1.00 0.00 N ATOM 948 CA GLN A 63 77.851 0.004 9.437 1.00 0.00 C ATOM 949 C GLN A 63 76.819 -0.508 10.428 1.00 0.00 C ATOM 950 O GLN A 63 75.911 0.224 10.804 1.00 0.00 O ATOM 951 CB GLN A 63 78.548 1.237 10.065 1.00 0.00 C ATOM 952 CG GLN A 63 79.772 1.699 9.245 1.00 0.00 C ATOM 953 CD GLN A 63 80.410 2.925 9.893 1.00 0.00 C ATOM 954 OE1 GLN A 63 79.979 3.376 10.956 1.00 0.00 O ATOM 955 NE2 GLN A 63 81.421 3.498 9.303 1.00 0.00 N ATOM 0 H GLN A 63 76.280 0.797 8.286 1.00 0.00 H new ATOM 0 HA GLN A 63 78.597 -0.761 9.222 1.00 0.00 H new ATOM 0 HB2 GLN A 63 77.833 2.057 10.140 1.00 0.00 H new ATOM 0 HB3 GLN A 63 78.864 0.995 11.080 1.00 0.00 H new ATOM 0 HG2 GLN A 63 80.502 0.892 9.181 1.00 0.00 H new ATOM 0 HG3 GLN A 63 79.467 1.935 8.225 1.00 0.00 H new ATOM 0 HE21 GLN A 63 81.777 3.124 8.423 1.00 0.00 H new ATOM 0 HE22 GLN A 63 81.856 4.320 9.721 1.00 0.00 H new ATOM 964 N LYS A 64 76.971 -1.772 10.826 1.00 0.00 N ATOM 965 CA LYS A 64 76.048 -2.420 11.772 1.00 0.00 C ATOM 966 C LYS A 64 75.878 -1.598 13.050 1.00 0.00 C ATOM 967 O LYS A 64 76.849 -1.050 13.575 1.00 0.00 O ATOM 968 CB LYS A 64 76.571 -3.821 12.155 1.00 0.00 C ATOM 969 CG LYS A 64 76.715 -4.789 10.937 1.00 0.00 C ATOM 970 CD LYS A 64 75.359 -5.160 10.268 1.00 0.00 C ATOM 971 CE LYS A 64 75.524 -6.434 9.424 1.00 0.00 C ATOM 972 NZ LYS A 64 74.383 -6.547 8.471 1.00 0.00 N ATOM 0 H LYS A 64 77.729 -2.375 10.507 1.00 0.00 H new ATOM 0 HA LYS A 64 75.082 -2.499 11.273 1.00 0.00 H new ATOM 0 HB2 LYS A 64 77.540 -3.717 12.643 1.00 0.00 H new ATOM 0 HB3 LYS A 64 75.894 -4.266 12.884 1.00 0.00 H new ATOM 0 HG2 LYS A 64 77.363 -4.327 10.192 1.00 0.00 H new ATOM 0 HG3 LYS A 64 77.209 -5.703 11.267 1.00 0.00 H new ATOM 0 HD2 LYS A 64 74.597 -5.315 11.032 1.00 0.00 H new ATOM 0 HD3 LYS A 64 75.017 -4.338 9.639 1.00 0.00 H new ATOM 0 HE2 LYS A 64 76.467 -6.402 8.878 1.00 0.00 H new ATOM 0 HE3 LYS A 64 75.560 -7.310 10.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 74.493 -7.408 7.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 73.490 -6.596 9.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 74.369 -5.716 7.846 1.00 0.00 H new ATOM 986 N ASP A 65 74.611 -1.540 13.518 1.00 0.00 N ATOM 987 CA ASP A 65 74.217 -0.803 14.734 1.00 0.00 C ATOM 988 C ASP A 65 73.490 -1.742 15.721 1.00 0.00 C ATOM 989 O ASP A 65 72.597 -1.334 16.468 1.00 0.00 O ATOM 990 CB ASP A 65 73.297 0.380 14.359 1.00 0.00 C ATOM 991 CG ASP A 65 73.512 0.831 12.892 1.00 0.00 C ATOM 992 OD1 ASP A 65 74.550 1.433 12.672 1.00 0.00 O ATOM 993 OD2 ASP A 65 72.667 0.595 12.021 1.00 0.00 O ATOM 0 H ASP A 65 73.830 -2.007 13.058 1.00 0.00 H new ATOM 0 HA ASP A 65 75.116 -0.418 15.215 1.00 0.00 H new ATOM 0 HB2 ASP A 65 72.256 0.091 14.502 1.00 0.00 H new ATOM 0 HB3 ASP A 65 73.490 1.218 15.029 1.00 0.00 H new ATOM 998 N LEU A 66 73.897 -3.011 15.743 1.00 0.00 N ATOM 999 CA LEU A 66 73.280 -3.999 16.642 1.00 0.00 C ATOM 1000 C LEU A 66 73.646 -3.730 18.115 1.00 0.00 C ATOM 1001 O LEU A 66 73.233 -4.470 19.012 1.00 0.00 O ATOM 1002 CB LEU A 66 73.756 -5.425 16.249 1.00 0.00 C ATOM 1003 CG LEU A 66 73.049 -5.941 14.960 1.00 0.00 C ATOM 1004 CD1 LEU A 66 73.948 -6.954 14.230 1.00 0.00 C ATOM 1005 CD2 LEU A 66 71.731 -6.677 15.291 1.00 0.00 C ATOM 0 H LEU A 66 74.644 -3.382 15.156 1.00 0.00 H new ATOM 0 HA LEU A 66 72.198 -3.918 16.539 1.00 0.00 H new ATOM 0 HB2 LEU A 66 74.835 -5.417 16.093 1.00 0.00 H new ATOM 0 HB3 LEU A 66 73.558 -6.113 17.071 1.00 0.00 H new ATOM 0 HG LEU A 66 72.847 -5.066 14.342 1.00 0.00 H new ATOM 0 HD11 LEU A 66 73.443 -7.307 13.331 1.00 0.00 H new ATOM 0 HD12 LEU A 66 74.887 -6.474 13.954 1.00 0.00 H new ATOM 0 HD13 LEU A 66 74.152 -7.799 14.887 1.00 0.00 H new ATOM 0 HD21 LEU A 66 71.266 -7.023 14.368 1.00 0.00 H new ATOM 0 HD22 LEU A 66 71.943 -7.532 15.933 1.00 0.00 H new ATOM 0 HD23 LEU A 66 71.053 -5.996 15.806 1.00 0.00 H new ATOM 1017 N ALA A 67 74.405 -2.670 18.373 1.00 0.00 N ATOM 1018 CA ALA A 67 74.794 -2.344 19.733 1.00 0.00 C ATOM 1019 C ALA A 67 73.579 -1.959 20.565 1.00 0.00 C ATOM 1020 O ALA A 67 73.409 -2.444 21.684 1.00 0.00 O ATOM 1021 CB ALA A 67 75.797 -1.188 19.727 1.00 0.00 C ATOM 0 H ALA A 67 74.759 -2.029 17.662 1.00 0.00 H new ATOM 0 HA ALA A 67 75.256 -3.226 20.177 1.00 0.00 H new ATOM 0 HB1 ALA A 67 76.084 -0.950 20.751 1.00 0.00 H new ATOM 0 HB2 ALA A 67 76.682 -1.477 19.160 1.00 0.00 H new ATOM 0 HB3 ALA A 67 75.341 -0.313 19.265 1.00 0.00 H new ATOM 1027 N ILE A 68 72.755 -1.056 20.035 1.00 0.00 N ATOM 1028 CA ILE A 68 71.590 -0.596 20.780 1.00 0.00 C ATOM 1029 C ILE A 68 70.610 -1.737 21.083 1.00 0.00 C ATOM 1030 O ILE A 68 70.177 -1.879 22.227 1.00 0.00 O ATOM 1031 CB ILE A 68 70.884 0.580 20.056 1.00 0.00 C ATOM 1032 CG1 ILE A 68 70.881 0.363 18.518 1.00 0.00 C ATOM 1033 CG2 ILE A 68 71.622 1.903 20.373 1.00 0.00 C ATOM 1034 CD1 ILE A 68 69.697 1.102 17.865 1.00 0.00 C ATOM 0 H ILE A 68 72.870 -0.637 19.112 1.00 0.00 H new ATOM 0 HA ILE A 68 71.952 -0.226 21.739 1.00 0.00 H new ATOM 0 HB ILE A 68 69.854 0.628 20.409 1.00 0.00 H new ATOM 0 HG12 ILE A 68 71.819 0.722 18.093 1.00 0.00 H new ATOM 0 HG13 ILE A 68 70.818 -0.702 18.296 1.00 0.00 H new ATOM 0 HG21 ILE A 68 71.125 2.728 19.863 1.00 0.00 H new ATOM 0 HG22 ILE A 68 71.607 2.079 21.449 1.00 0.00 H new ATOM 0 HG23 ILE A 68 72.655 1.835 20.031 1.00 0.00 H new ATOM 0 HD11 ILE A 68 69.714 0.936 16.788 1.00 0.00 H new ATOM 0 HD12 ILE A 68 68.761 0.723 18.275 1.00 0.00 H new ATOM 0 HD13 ILE A 68 69.777 2.170 18.069 1.00 0.00 H new ATOM 1046 N HIS A 69 70.276 -2.556 20.093 1.00 0.00 N ATOM 1047 CA HIS A 69 69.373 -3.677 20.324 1.00 0.00 C ATOM 1048 C HIS A 69 70.005 -4.661 21.303 1.00 0.00 C ATOM 1049 O HIS A 69 71.155 -5.065 21.129 1.00 0.00 O ATOM 1050 CB HIS A 69 69.088 -4.393 19.004 1.00 0.00 C ATOM 1051 CG HIS A 69 67.767 -5.116 19.086 1.00 0.00 C ATOM 1052 ND1 HIS A 69 67.697 -6.496 19.190 1.00 0.00 N ATOM 1053 CD2 HIS A 69 66.467 -4.672 19.077 1.00 0.00 C ATOM 1054 CE1 HIS A 69 66.394 -6.831 19.236 1.00 0.00 C ATOM 1055 NE2 HIS A 69 65.603 -5.756 19.171 1.00 0.00 N ATOM 0 H HIS A 69 70.612 -2.467 19.134 1.00 0.00 H new ATOM 0 HA HIS A 69 68.441 -3.298 20.742 1.00 0.00 H new ATOM 0 HB2 HIS A 69 69.068 -3.672 18.187 1.00 0.00 H new ATOM 0 HB3 HIS A 69 69.887 -5.101 18.785 1.00 0.00 H new ATOM 0 HD2 HIS A 69 66.163 -3.638 19.007 1.00 0.00 H new ATOM 0 HE1 HIS A 69 66.032 -7.845 19.316 1.00 0.00 H new ATOM 0 HE2 HIS A 69 64.583 -5.736 19.187 1.00 0.00 H new ATOM 1063 N HIS A 70 69.243 -5.030 22.334 1.00 0.00 N ATOM 1064 CA HIS A 70 69.723 -5.964 23.353 1.00 0.00 C ATOM 1065 C HIS A 70 68.544 -6.565 24.110 1.00 0.00 C ATOM 1066 O HIS A 70 67.623 -5.853 24.512 1.00 0.00 O ATOM 1067 CB HIS A 70 70.652 -5.240 24.336 1.00 0.00 C ATOM 1068 CG HIS A 70 71.115 -6.206 25.391 1.00 0.00 C ATOM 1069 ND1 HIS A 70 72.005 -7.230 25.114 1.00 0.00 N ATOM 1070 CD2 HIS A 70 70.819 -6.317 26.727 1.00 0.00 C ATOM 1071 CE1 HIS A 70 72.212 -7.905 26.260 1.00 0.00 C ATOM 1072 NE2 HIS A 70 71.511 -7.388 27.272 1.00 0.00 N ATOM 0 H HIS A 70 68.291 -4.696 22.485 1.00 0.00 H new ATOM 0 HA HIS A 70 70.277 -6.764 22.861 1.00 0.00 H new ATOM 0 HB2 HIS A 70 71.509 -4.826 23.805 1.00 0.00 H new ATOM 0 HB3 HIS A 70 70.129 -4.403 24.798 1.00 0.00 H new ATOM 0 HD2 HIS A 70 70.149 -5.668 27.271 1.00 0.00 H new ATOM 0 HE1 HIS A 70 72.865 -8.760 26.350 1.00 0.00 H new ATOM 0 HE2 HIS A 70 71.489 -7.712 28.239 1.00 0.00 H new