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 180:sc= 0.491 USER MOD Set 1.2: A 64 LYS NZ :NH3+ -143:sc= 0.414 (180deg=-0.262) USER MOD Set 2.1: A 20 CYS SG : rot 145:sc= 0.757 USER MOD Set 2.2: A 23 CYS SG : rot 75:sc= 1.31 USER MOD Set 2.3: A 26 ASN : amide:sc= -1.15 X(o=1.4,f=1.1!) USER MOD Set 2.4: A 33 THR OG1 : rot 73:sc= 0.475 USER MOD Set 3.1: A 18 HIS : no HD1:sc= -0.707 K(o=2.9,f=-8.5!) USER MOD Set 3.2: A 57 CYS SG : rot -136:sc= 1.47 USER MOD Set 3.3: A 60 CYS SG : rot 28:sc= 2.19 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -1.65 X(o=-1.7,f=-1.6) 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= 0.00539 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0178 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= -0.629 K(o=-0.63,f=-2.9!) 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= -0.313 X(o=-0.31,f=-0.32) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 HIS : no HD1:sc= -0.677 K(o=-0.68,f=-1.5) USER MOD Single : A 70 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 221 N GLY A 16 61.815 -2.863 21.611 1.00 0.00 N ATOM 222 CA GLY A 16 62.662 -2.965 20.424 1.00 0.00 C ATOM 223 C GLY A 16 63.251 -1.616 20.052 1.00 0.00 C ATOM 224 O GLY A 16 62.585 -0.799 19.416 1.00 0.00 O ATOM 0 HA2 GLY A 16 63.466 -3.678 20.608 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.078 -3.352 19.589 1.00 0.00 H new ATOM 228 N LYS A 17 64.502 -1.385 20.442 1.00 0.00 N ATOM 229 CA LYS A 17 65.156 -0.132 20.128 1.00 0.00 C ATOM 230 C LYS A 17 65.299 -0.022 18.618 1.00 0.00 C ATOM 231 O LYS A 17 64.923 0.977 18.030 1.00 0.00 O ATOM 232 CB LYS A 17 66.550 -0.107 20.775 1.00 0.00 C ATOM 233 CG LYS A 17 66.443 -0.166 22.320 1.00 0.00 C ATOM 234 CD LYS A 17 67.849 -0.241 22.960 1.00 0.00 C ATOM 235 CE LYS A 17 67.751 -0.318 24.493 1.00 0.00 C ATOM 236 NZ LYS A 17 69.125 -0.405 25.062 1.00 0.00 N ATOM 0 H LYS A 17 65.072 -2.045 20.970 1.00 0.00 H new ATOM 0 HA LYS A 17 64.566 0.702 20.509 1.00 0.00 H new ATOM 0 HB2 LYS A 17 67.138 -0.951 20.415 1.00 0.00 H new ATOM 0 HB3 LYS A 17 67.077 0.799 20.477 1.00 0.00 H new ATOM 0 HG2 LYS A 17 65.917 0.715 22.687 1.00 0.00 H new ATOM 0 HG3 LYS A 17 65.856 -1.035 22.616 1.00 0.00 H new ATOM 0 HD2 LYS A 17 68.379 -1.115 22.581 1.00 0.00 H new ATOM 0 HD3 LYS A 17 68.431 0.635 22.672 1.00 0.00 H new ATOM 0 HE2 LYS A 17 67.237 0.561 24.882 1.00 0.00 H new ATOM 0 HE3 LYS A 17 67.165 -1.188 24.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 69.069 -0.458 26.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 69.598 -1.256 24.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 69.669 0.438 24.787 1.00 0.00 H new ATOM 250 N HIS A 18 65.894 -1.057 18.021 1.00 0.00 N ATOM 251 CA HIS A 18 66.152 -1.099 16.573 1.00 0.00 C ATOM 252 C HIS A 18 64.920 -0.752 15.728 1.00 0.00 C ATOM 253 O HIS A 18 65.072 -0.289 14.597 1.00 0.00 O ATOM 254 CB HIS A 18 66.617 -2.511 16.158 1.00 0.00 C ATOM 255 CG HIS A 18 67.778 -2.483 15.176 1.00 0.00 C ATOM 256 ND1 HIS A 18 68.747 -3.463 15.193 1.00 0.00 N ATOM 257 CD2 HIS A 18 68.135 -1.613 14.183 1.00 0.00 C ATOM 258 CE1 HIS A 18 69.639 -3.156 14.236 1.00 0.00 C ATOM 259 NE2 HIS A 18 69.310 -2.025 13.580 1.00 0.00 N ATOM 0 H HIS A 18 66.211 -1.888 18.521 1.00 0.00 H new ATOM 0 HA HIS A 18 66.921 -0.350 16.386 1.00 0.00 H new ATOM 0 HB2 HIS A 18 66.912 -3.068 17.047 1.00 0.00 H new ATOM 0 HB3 HIS A 18 65.781 -3.047 15.710 1.00 0.00 H new ATOM 0 HD2 HIS A 18 67.578 -0.729 13.908 1.00 0.00 H new ATOM 0 HE1 HIS A 18 70.517 -3.746 14.018 1.00 0.00 H new ATOM 0 HE2 HIS A 18 69.812 -1.576 12.814 1.00 0.00 H new ATOM 266 N ILE A 19 63.726 -0.979 16.299 1.00 0.00 N ATOM 267 CA ILE A 19 62.451 -0.700 15.622 1.00 0.00 C ATOM 268 C ILE A 19 61.794 0.518 16.256 1.00 0.00 C ATOM 269 O ILE A 19 61.373 0.470 17.413 1.00 0.00 O ATOM 270 CB ILE A 19 61.499 -1.927 15.733 1.00 0.00 C ATOM 271 CG1 ILE A 19 62.051 -3.111 14.895 1.00 0.00 C ATOM 272 CG2 ILE A 19 60.069 -1.579 15.219 1.00 0.00 C ATOM 273 CD1 ILE A 19 61.597 -4.463 15.481 1.00 0.00 C ATOM 0 H ILE A 19 63.618 -1.360 17.239 1.00 0.00 H new ATOM 0 HA ILE A 19 62.646 -0.503 14.568 1.00 0.00 H new ATOM 0 HB ILE A 19 61.443 -2.205 16.786 1.00 0.00 H new ATOM 0 HG12 ILE A 19 61.707 -3.023 13.865 1.00 0.00 H new ATOM 0 HG13 ILE A 19 63.140 -3.068 14.872 1.00 0.00 H new ATOM 0 HG21 ILE A 19 59.427 -2.455 15.309 1.00 0.00 H new ATOM 0 HG22 ILE A 19 59.657 -0.764 15.814 1.00 0.00 H new ATOM 0 HG23 ILE A 19 60.122 -1.274 14.174 1.00 0.00 H new ATOM 0 HD11 ILE A 19 61.998 -5.275 14.875 1.00 0.00 H new ATOM 0 HD12 ILE A 19 61.964 -4.558 16.503 1.00 0.00 H new ATOM 0 HD13 ILE A 19 60.508 -4.513 15.480 1.00 0.00 H new ATOM 285 N CYS A 20 61.680 1.588 15.474 1.00 0.00 N ATOM 286 CA CYS A 20 61.033 2.804 15.954 1.00 0.00 C ATOM 287 C CYS A 20 59.520 2.555 16.014 1.00 0.00 C ATOM 288 O CYS A 20 59.001 1.738 15.259 1.00 0.00 O ATOM 289 CB CYS A 20 61.372 3.970 15.019 1.00 0.00 C ATOM 290 SG CYS A 20 60.438 5.437 15.507 1.00 0.00 S ATOM 0 H CYS A 20 62.024 1.638 14.515 1.00 0.00 H new ATOM 0 HA CYS A 20 61.389 3.064 16.951 1.00 0.00 H new ATOM 0 HB2 CYS A 20 62.441 4.179 15.056 1.00 0.00 H new ATOM 0 HB3 CYS A 20 61.135 3.703 13.989 1.00 0.00 H new ATOM 0 HG CYS A 20 61.164 6.498 15.313 1.00 0.00 H new ATOM 295 N ALA A 21 58.824 3.240 16.920 1.00 0.00 N ATOM 296 CA ALA A 21 57.375 3.063 17.076 1.00 0.00 C ATOM 297 C ALA A 21 56.608 3.798 15.983 1.00 0.00 C ATOM 298 O ALA A 21 55.408 3.568 15.807 1.00 0.00 O ATOM 299 CB ALA A 21 56.945 3.606 18.437 1.00 0.00 C ATOM 0 H ALA A 21 59.236 3.922 17.557 1.00 0.00 H new ATOM 0 HA ALA A 21 57.151 1.999 17.001 1.00 0.00 H new ATOM 0 HB1 ALA A 21 55.869 3.477 18.557 1.00 0.00 H new ATOM 0 HB2 ALA A 21 57.466 3.064 19.226 1.00 0.00 H new ATOM 0 HB3 ALA A 21 57.192 4.666 18.501 1.00 0.00 H new ATOM 305 N ILE A 22 57.323 4.693 15.289 1.00 0.00 N ATOM 306 CA ILE A 22 56.766 5.532 14.211 1.00 0.00 C ATOM 307 C ILE A 22 57.417 5.167 12.868 1.00 0.00 C ATOM 308 O ILE A 22 56.804 4.503 12.034 1.00 0.00 O ATOM 309 CB ILE A 22 57.016 7.039 14.553 1.00 0.00 C ATOM 310 CG1 ILE A 22 56.145 7.460 15.770 1.00 0.00 C ATOM 311 CG2 ILE A 22 56.661 7.970 13.357 1.00 0.00 C ATOM 312 CD1 ILE A 22 56.808 8.604 16.559 1.00 0.00 C ATOM 0 H ILE A 22 58.315 4.859 15.459 1.00 0.00 H new ATOM 0 HA ILE A 22 55.693 5.357 14.127 1.00 0.00 H new ATOM 0 HB ILE A 22 58.077 7.144 14.781 1.00 0.00 H new ATOM 0 HG12 ILE A 22 55.161 7.776 15.424 1.00 0.00 H new ATOM 0 HG13 ILE A 22 55.993 6.603 16.426 1.00 0.00 H new ATOM 0 HG21 ILE A 22 56.848 9.007 13.635 1.00 0.00 H new ATOM 0 HG22 ILE A 22 57.277 7.708 12.497 1.00 0.00 H new ATOM 0 HG23 ILE A 22 55.609 7.848 13.101 1.00 0.00 H new ATOM 0 HD11 ILE A 22 56.176 8.877 17.404 1.00 0.00 H new ATOM 0 HD12 ILE A 22 57.782 8.277 16.925 1.00 0.00 H new ATOM 0 HD13 ILE A 22 56.936 9.469 15.908 1.00 0.00 H new ATOM 324 N CYS A 23 58.639 5.660 12.647 1.00 0.00 N ATOM 325 CA CYS A 23 59.361 5.456 11.388 1.00 0.00 C ATOM 326 C CYS A 23 59.669 3.994 11.116 1.00 0.00 C ATOM 327 O CYS A 23 60.109 3.646 10.019 1.00 0.00 O ATOM 328 CB CYS A 23 60.673 6.229 11.426 1.00 0.00 C ATOM 329 SG CYS A 23 60.489 7.736 12.414 1.00 0.00 S ATOM 0 H CYS A 23 59.154 6.210 13.334 1.00 0.00 H new ATOM 0 HA CYS A 23 58.713 5.815 10.588 1.00 0.00 H new ATOM 0 HB2 CYS A 23 61.459 5.603 11.848 1.00 0.00 H new ATOM 0 HB3 CYS A 23 60.980 6.486 10.412 1.00 0.00 H new ATOM 0 HG CYS A 23 60.462 7.427 13.676 1.00 0.00 H new ATOM 334 N GLY A 24 59.428 3.154 12.109 1.00 0.00 N ATOM 335 CA GLY A 24 59.663 1.732 11.976 1.00 0.00 C ATOM 336 C GLY A 24 61.135 1.353 12.120 1.00 0.00 C ATOM 337 O GLY A 24 61.411 0.184 12.364 1.00 0.00 O ATOM 0 H GLY A 24 59.068 3.438 13.020 1.00 0.00 H new ATOM 0 HA2 GLY A 24 59.082 1.201 12.730 1.00 0.00 H new ATOM 0 HA3 GLY A 24 59.302 1.399 11.003 1.00 0.00 H new ATOM 341 N ASN A 25 62.086 2.310 11.953 1.00 0.00 N ATOM 342 CA ASN A 25 63.530 1.955 12.065 1.00 0.00 C ATOM 343 C ASN A 25 64.515 3.163 12.197 1.00 0.00 C ATOM 344 O ASN A 25 65.723 2.971 12.016 1.00 0.00 O ATOM 345 CB ASN A 25 63.912 1.074 10.839 1.00 0.00 C ATOM 346 CG ASN A 25 63.986 -0.398 11.241 1.00 0.00 C ATOM 347 OD1 ASN A 25 64.867 -0.795 12.007 1.00 0.00 O ATOM 348 ND2 ASN A 25 63.100 -1.231 10.774 1.00 0.00 N ATOM 0 H ASN A 25 61.895 3.291 11.749 1.00 0.00 H new ATOM 0 HA ASN A 25 63.643 1.417 13.006 1.00 0.00 H new ATOM 0 HB2 ASN A 25 63.175 1.204 10.046 1.00 0.00 H new ATOM 0 HB3 ASN A 25 64.873 1.396 10.437 1.00 0.00 H new ATOM 0 HD21 ASN A 25 63.134 -2.215 11.042 1.00 0.00 H new ATOM 0 HD22 ASN A 25 62.372 -0.900 10.141 1.00 0.00 H new ATOM 355 N ASN A 26 64.040 4.370 12.572 1.00 0.00 N ATOM 356 CA ASN A 26 64.964 5.542 12.750 1.00 0.00 C ATOM 357 C ASN A 26 65.415 5.706 14.211 1.00 0.00 C ATOM 358 O ASN A 26 66.045 6.705 14.571 1.00 0.00 O ATOM 359 CB ASN A 26 64.320 6.831 12.240 1.00 0.00 C ATOM 360 CG ASN A 26 64.108 6.726 10.729 1.00 0.00 C ATOM 361 OD1 ASN A 26 63.490 5.778 10.250 1.00 0.00 O ATOM 362 ND2 ASN A 26 64.577 7.663 9.949 1.00 0.00 N ATOM 0 H ASN A 26 63.057 4.569 12.756 1.00 0.00 H new ATOM 0 HA ASN A 26 65.853 5.338 12.154 1.00 0.00 H new ATOM 0 HB2 ASN A 26 63.367 6.998 12.742 1.00 0.00 H new ATOM 0 HB3 ASN A 26 64.956 7.685 12.471 1.00 0.00 H new ATOM 0 HD21 ASN A 26 64.430 7.608 8.941 1.00 0.00 H new ATOM 0 HD22 ASN A 26 65.090 8.449 10.348 1.00 0.00 H new ATOM 369 N ALA A 27 65.094 4.706 15.031 1.00 0.00 N ATOM 370 CA ALA A 27 65.452 4.698 16.453 1.00 0.00 C ATOM 371 C ALA A 27 66.857 4.122 16.619 1.00 0.00 C ATOM 372 O ALA A 27 67.045 3.052 17.204 1.00 0.00 O ATOM 373 CB ALA A 27 64.412 3.880 17.239 1.00 0.00 C ATOM 0 H ALA A 27 64.579 3.878 14.731 1.00 0.00 H new ATOM 0 HA ALA A 27 65.452 5.714 16.847 1.00 0.00 H new ATOM 0 HB1 ALA A 27 64.678 3.874 18.296 1.00 0.00 H new ATOM 0 HB2 ALA A 27 63.427 4.329 17.115 1.00 0.00 H new ATOM 0 HB3 ALA A 27 64.394 2.857 16.863 1.00 0.00 H new ATOM 379 N GLU A 28 67.835 4.871 16.090 1.00 0.00 N ATOM 380 CA GLU A 28 69.262 4.502 16.147 1.00 0.00 C ATOM 381 C GLU A 28 70.105 5.744 16.411 1.00 0.00 C ATOM 382 O GLU A 28 71.065 5.686 17.182 1.00 0.00 O ATOM 383 CB GLU A 28 69.734 3.873 14.817 1.00 0.00 C ATOM 384 CG GLU A 28 68.801 2.737 14.374 1.00 0.00 C ATOM 385 CD GLU A 28 69.530 1.783 13.439 1.00 0.00 C ATOM 386 OE1 GLU A 28 69.847 2.179 12.331 1.00 0.00 O ATOM 387 OE2 GLU A 28 69.752 0.655 13.848 1.00 0.00 O ATOM 0 H GLU A 28 67.661 5.753 15.608 1.00 0.00 H new ATOM 0 HA GLU A 28 69.382 3.775 16.950 1.00 0.00 H new ATOM 0 HB2 GLU A 28 69.770 4.639 14.043 1.00 0.00 H new ATOM 0 HB3 GLU A 28 70.748 3.489 14.933 1.00 0.00 H new ATOM 0 HG2 GLU A 28 68.439 2.194 15.247 1.00 0.00 H new ATOM 0 HG3 GLU A 28 67.927 3.151 13.871 1.00 0.00 H new ATOM 394 N ASP A 29 69.744 6.858 15.756 1.00 0.00 N ATOM 395 CA ASP A 29 70.493 8.123 15.922 1.00 0.00 C ATOM 396 C ASP A 29 69.673 9.362 15.541 1.00 0.00 C ATOM 397 O ASP A 29 69.338 10.168 16.412 1.00 0.00 O ATOM 398 CB ASP A 29 71.769 8.089 15.079 1.00 0.00 C ATOM 399 CG ASP A 29 72.935 7.586 15.923 1.00 0.00 C ATOM 400 OD1 ASP A 29 73.449 8.362 16.708 1.00 0.00 O ATOM 401 OD2 ASP A 29 73.282 6.421 15.783 1.00 0.00 O ATOM 0 H ASP A 29 68.952 6.914 15.116 1.00 0.00 H new ATOM 0 HA ASP A 29 70.733 8.204 16.982 1.00 0.00 H new ATOM 0 HB2 ASP A 29 71.627 7.440 14.215 1.00 0.00 H new ATOM 0 HB3 ASP A 29 71.989 9.086 14.696 1.00 0.00 H new ATOM 406 N TYR A 30 69.377 9.523 14.245 1.00 0.00 N ATOM 407 CA TYR A 30 68.628 10.676 13.760 1.00 0.00 C ATOM 408 C TYR A 30 67.144 10.481 14.018 1.00 0.00 C ATOM 409 O TYR A 30 66.637 9.367 13.869 1.00 0.00 O ATOM 410 CB TYR A 30 68.879 10.850 12.260 1.00 0.00 C ATOM 411 CG TYR A 30 70.357 11.202 12.030 1.00 0.00 C ATOM 412 CD1 TYR A 30 71.304 10.183 11.923 1.00 0.00 C ATOM 413 CD2 TYR A 30 70.751 12.543 11.925 1.00 0.00 C ATOM 414 CE1 TYR A 30 72.651 10.495 11.714 1.00 0.00 C ATOM 415 CE2 TYR A 30 72.102 12.856 11.713 1.00 0.00 C ATOM 416 CZ TYR A 30 73.053 11.835 11.606 1.00 0.00 C ATOM 417 OH TYR A 30 74.381 12.147 11.403 1.00 0.00 O ATOM 0 H TYR A 30 69.648 8.864 13.516 1.00 0.00 H new ATOM 0 HA TYR A 30 68.960 11.569 14.289 1.00 0.00 H new ATOM 0 HB2 TYR A 30 68.625 9.933 11.728 1.00 0.00 H new ATOM 0 HB3 TYR A 30 68.239 11.638 11.861 1.00 0.00 H new ATOM 0 HD1 TYR A 30 70.996 9.151 12.002 1.00 0.00 H new ATOM 0 HD2 TYR A 30 70.018 13.332 12.007 1.00 0.00 H new ATOM 0 HE1 TYR A 30 73.382 9.704 11.636 1.00 0.00 H new ATOM 0 HE2 TYR A 30 72.409 13.888 11.632 1.00 0.00 H new ATOM 0 HH TYR A 30 74.484 13.120 11.351 1.00 0.00 H new ATOM 427 N LYS A 31 66.478 11.577 14.416 1.00 0.00 N ATOM 428 CA LYS A 31 65.039 11.576 14.724 1.00 0.00 C ATOM 429 C LYS A 31 64.335 12.642 13.887 1.00 0.00 C ATOM 430 O LYS A 31 63.475 13.380 14.378 1.00 0.00 O ATOM 431 CB LYS A 31 64.820 11.843 16.236 1.00 0.00 C ATOM 432 CG LYS A 31 65.437 10.708 17.102 1.00 0.00 C ATOM 433 CD LYS A 31 65.208 10.984 18.615 1.00 0.00 C ATOM 434 CE LYS A 31 65.811 9.860 19.483 1.00 0.00 C ATOM 435 NZ LYS A 31 65.555 10.169 20.918 1.00 0.00 N ATOM 0 H LYS A 31 66.922 12.488 14.533 1.00 0.00 H new ATOM 0 HA LYS A 31 64.618 10.601 14.480 1.00 0.00 H new ATOM 0 HB2 LYS A 31 65.270 12.798 16.508 1.00 0.00 H new ATOM 0 HB3 LYS A 31 63.753 11.923 16.443 1.00 0.00 H new ATOM 0 HG2 LYS A 31 64.989 9.752 16.830 1.00 0.00 H new ATOM 0 HG3 LYS A 31 66.505 10.629 16.899 1.00 0.00 H new ATOM 0 HD2 LYS A 31 65.659 11.938 18.886 1.00 0.00 H new ATOM 0 HD3 LYS A 31 64.140 11.068 18.815 1.00 0.00 H new ATOM 0 HE2 LYS A 31 65.367 8.900 19.219 1.00 0.00 H new ATOM 0 HE3 LYS A 31 66.882 9.776 19.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 65.958 9.417 21.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 65.998 11.078 21.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 64.530 10.229 21.083 1.00 0.00 H new ATOM 449 N HIS A 32 64.713 12.710 12.613 1.00 0.00 N ATOM 450 CA HIS A 32 64.113 13.684 11.691 1.00 0.00 C ATOM 451 C HIS A 32 62.763 13.208 11.169 1.00 0.00 C ATOM 452 O HIS A 32 61.855 14.015 10.958 1.00 0.00 O ATOM 453 CB HIS A 32 65.035 13.928 10.503 1.00 0.00 C ATOM 454 CG HIS A 32 65.971 15.060 10.820 1.00 0.00 C ATOM 455 ND1 HIS A 32 65.749 16.354 10.383 1.00 0.00 N ATOM 456 CD2 HIS A 32 67.147 15.098 11.527 1.00 0.00 C ATOM 457 CE1 HIS A 32 66.767 17.114 10.828 1.00 0.00 C ATOM 458 NE2 HIS A 32 67.649 16.399 11.529 1.00 0.00 N ATOM 0 H HIS A 32 65.424 12.111 12.194 1.00 0.00 H new ATOM 0 HA HIS A 32 63.969 14.608 12.252 1.00 0.00 H new ATOM 0 HB2 HIS A 32 65.602 13.025 10.278 1.00 0.00 H new ATOM 0 HB3 HIS A 32 64.448 14.165 9.616 1.00 0.00 H new ATOM 0 HD2 HIS A 32 67.612 14.250 12.008 1.00 0.00 H new ATOM 0 HE1 HIS A 32 66.859 18.174 10.640 1.00 0.00 H new ATOM 0 HE2 HIS A 32 68.506 16.732 11.971 1.00 0.00 H new ATOM 466 N THR A 33 62.649 11.902 10.947 1.00 0.00 N ATOM 467 CA THR A 33 61.416 11.311 10.425 1.00 0.00 C ATOM 468 C THR A 33 60.385 11.141 11.529 1.00 0.00 C ATOM 469 O THR A 33 59.216 10.862 11.263 1.00 0.00 O ATOM 470 CB THR A 33 61.719 9.940 9.816 1.00 0.00 C ATOM 471 OG1 THR A 33 62.524 9.208 10.725 1.00 0.00 O ATOM 472 CG2 THR A 33 62.457 10.090 8.477 1.00 0.00 C ATOM 0 H THR A 33 63.396 11.229 11.120 1.00 0.00 H new ATOM 0 HA THR A 33 61.014 11.981 9.665 1.00 0.00 H new ATOM 0 HB THR A 33 60.782 9.414 9.631 1.00 0.00 H new ATOM 0 HG1 THR A 33 61.977 8.913 11.482 1.00 0.00 H new ATOM 0 HG21 THR A 33 62.662 9.103 8.062 1.00 0.00 H new ATOM 0 HG22 THR A 33 61.837 10.654 7.781 1.00 0.00 H new ATOM 0 HG23 THR A 33 63.397 10.619 8.637 1.00 0.00 H new ATOM 480 N ASP A 34 60.825 11.290 12.771 1.00 0.00 N ATOM 481 CA ASP A 34 59.916 11.126 13.903 1.00 0.00 C ATOM 482 C ASP A 34 58.851 12.217 13.888 1.00 0.00 C ATOM 483 O ASP A 34 57.700 11.978 14.252 1.00 0.00 O ATOM 484 CB ASP A 34 60.688 11.183 15.229 1.00 0.00 C ATOM 485 CG ASP A 34 61.278 9.814 15.578 1.00 0.00 C ATOM 486 OD1 ASP A 34 60.517 8.877 15.724 1.00 0.00 O ATOM 487 OD2 ASP A 34 62.489 9.718 15.652 1.00 0.00 O ATOM 0 H ASP A 34 61.787 11.520 13.021 1.00 0.00 H new ATOM 0 HA ASP A 34 59.436 10.152 13.814 1.00 0.00 H new ATOM 0 HB2 ASP A 34 61.488 11.920 15.157 1.00 0.00 H new ATOM 0 HB3 ASP A 34 60.023 11.511 16.028 1.00 0.00 H new ATOM 492 N MET A 35 59.245 13.413 13.472 1.00 0.00 N ATOM 493 CA MET A 35 58.310 14.534 13.421 1.00 0.00 C ATOM 494 C MET A 35 57.241 14.292 12.358 1.00 0.00 C ATOM 495 O MET A 35 56.063 14.569 12.584 1.00 0.00 O ATOM 496 CB MET A 35 59.049 15.847 13.108 1.00 0.00 C ATOM 497 CG MET A 35 60.076 16.193 14.212 1.00 0.00 C ATOM 498 SD MET A 35 60.876 17.778 13.824 1.00 0.00 S ATOM 499 CE MET A 35 62.349 17.163 12.960 1.00 0.00 C ATOM 0 H MET A 35 60.193 13.633 13.168 1.00 0.00 H new ATOM 0 HA MET A 35 57.835 14.616 14.399 1.00 0.00 H new ATOM 0 HB2 MET A 35 59.559 15.759 12.149 1.00 0.00 H new ATOM 0 HB3 MET A 35 58.328 16.659 13.013 1.00 0.00 H new ATOM 0 HG2 MET A 35 59.579 16.252 15.180 1.00 0.00 H new ATOM 0 HG3 MET A 35 60.825 15.405 14.286 1.00 0.00 H new ATOM 0 HE1 MET A 35 62.965 18.006 12.645 1.00 0.00 H new ATOM 0 HE2 MET A 35 62.924 16.524 13.630 1.00 0.00 H new ATOM 0 HE3 MET A 35 62.044 16.589 12.085 1.00 0.00 H new ATOM 509 N ASP A 36 57.666 13.776 11.202 1.00 0.00 N ATOM 510 CA ASP A 36 56.745 13.499 10.096 1.00 0.00 C ATOM 511 C ASP A 36 57.398 12.586 9.061 1.00 0.00 C ATOM 512 O ASP A 36 58.568 12.762 8.716 1.00 0.00 O ATOM 513 CB ASP A 36 56.324 14.805 9.411 1.00 0.00 C ATOM 514 CG ASP A 36 55.451 14.501 8.199 1.00 0.00 C ATOM 515 OD1 ASP A 36 54.466 13.797 8.358 1.00 0.00 O ATOM 516 OD2 ASP A 36 55.779 14.978 7.125 1.00 0.00 O ATOM 0 H ASP A 36 58.640 13.542 11.007 1.00 0.00 H new ATOM 0 HA ASP A 36 55.868 13.002 10.511 1.00 0.00 H new ATOM 0 HB2 ASP A 36 55.778 15.434 10.114 1.00 0.00 H new ATOM 0 HB3 ASP A 36 57.207 15.364 9.102 1.00 0.00 H new ATOM 521 N LEU A 37 56.628 11.618 8.569 1.00 0.00 N ATOM 522 CA LEU A 37 57.123 10.676 7.564 1.00 0.00 C ATOM 523 C LEU A 37 57.243 11.390 6.221 1.00 0.00 C ATOM 524 O LEU A 37 56.453 12.286 5.918 1.00 0.00 O ATOM 525 CB LEU A 37 56.156 9.480 7.396 1.00 0.00 C ATOM 526 CG LEU A 37 55.794 8.795 8.758 1.00 0.00 C ATOM 527 CD1 LEU A 37 54.842 7.608 8.535 1.00 0.00 C ATOM 528 CD2 LEU A 37 57.037 8.279 9.515 1.00 0.00 C ATOM 0 H LEU A 37 55.659 11.464 8.849 1.00 0.00 H new ATOM 0 HA LEU A 37 58.093 10.305 7.895 1.00 0.00 H new ATOM 0 HB2 LEU A 37 55.241 9.824 6.913 1.00 0.00 H new ATOM 0 HB3 LEU A 37 56.609 8.743 6.733 1.00 0.00 H new ATOM 0 HG LEU A 37 55.314 9.565 9.361 1.00 0.00 H new ATOM 0 HD11 LEU A 37 54.604 7.147 9.494 1.00 0.00 H new ATOM 0 HD12 LEU A 37 53.924 7.961 8.064 1.00 0.00 H new ATOM 0 HD13 LEU A 37 55.322 6.873 7.889 1.00 0.00 H new ATOM 0 HD21 LEU A 37 56.726 7.814 10.451 1.00 0.00 H new ATOM 0 HD22 LEU A 37 57.558 7.545 8.901 1.00 0.00 H new ATOM 0 HD23 LEU A 37 57.705 9.113 9.729 1.00 0.00 H new ATOM 540 N THR A 38 58.234 10.982 5.428 1.00 0.00 N ATOM 541 CA THR A 38 58.464 11.581 4.109 1.00 0.00 C ATOM 542 C THR A 38 57.463 11.026 3.093 1.00 0.00 C ATOM 543 O THR A 38 57.342 9.813 2.923 1.00 0.00 O ATOM 544 CB THR A 38 59.903 11.272 3.649 1.00 0.00 C ATOM 545 OG1 THR A 38 60.755 11.238 4.786 1.00 0.00 O ATOM 546 CG2 THR A 38 60.416 12.339 2.666 1.00 0.00 C ATOM 0 H THR A 38 58.890 10.241 5.673 1.00 0.00 H new ATOM 0 HA THR A 38 58.328 12.660 4.179 1.00 0.00 H new ATOM 0 HB THR A 38 59.903 10.308 3.140 1.00 0.00 H new ATOM 0 HG1 THR A 38 61.672 11.040 4.502 1.00 0.00 H new ATOM 0 HG21 THR A 38 61.433 12.093 2.360 1.00 0.00 H new ATOM 0 HG22 THR A 38 59.770 12.366 1.789 1.00 0.00 H new ATOM 0 HG23 THR A 38 60.409 13.315 3.152 1.00 0.00 H new ATOM 554 N TYR A 39 56.744 11.924 2.427 1.00 0.00 N ATOM 555 CA TYR A 39 55.752 11.513 1.436 1.00 0.00 C ATOM 556 C TYR A 39 56.411 10.780 0.270 1.00 0.00 C ATOM 557 O TYR A 39 55.964 9.702 -0.122 1.00 0.00 O ATOM 558 CB TYR A 39 55.011 12.747 0.918 1.00 0.00 C ATOM 559 CG TYR A 39 54.043 12.345 -0.203 1.00 0.00 C ATOM 560 CD1 TYR A 39 52.792 11.799 0.123 1.00 0.00 C ATOM 561 CD2 TYR A 39 54.390 12.534 -1.547 1.00 0.00 C ATOM 562 CE1 TYR A 39 51.902 11.442 -0.890 1.00 0.00 C ATOM 563 CE2 TYR A 39 53.496 12.177 -2.559 1.00 0.00 C ATOM 564 CZ TYR A 39 52.250 11.630 -2.233 1.00 0.00 C ATOM 565 OH TYR A 39 51.365 11.276 -3.233 1.00 0.00 O ATOM 0 H TYR A 39 56.827 12.933 2.553 1.00 0.00 H new ATOM 0 HA TYR A 39 55.049 10.830 1.912 1.00 0.00 H new ATOM 0 HB2 TYR A 39 54.462 13.220 1.732 1.00 0.00 H new ATOM 0 HB3 TYR A 39 55.726 13.481 0.547 1.00 0.00 H new ATOM 0 HD1 TYR A 39 52.518 11.655 1.158 1.00 0.00 H new ATOM 0 HD2 TYR A 39 55.351 12.957 -1.801 1.00 0.00 H new ATOM 0 HE1 TYR A 39 50.941 11.019 -0.637 1.00 0.00 H new ATOM 0 HE2 TYR A 39 53.767 12.323 -3.594 1.00 0.00 H new ATOM 0 HH TYR A 39 51.763 11.473 -4.107 1.00 0.00 H new ATOM 575 N THR A 40 57.476 11.370 -0.272 1.00 0.00 N ATOM 576 CA THR A 40 58.194 10.766 -1.396 1.00 0.00 C ATOM 577 C THR A 40 59.014 9.570 -0.916 1.00 0.00 C ATOM 578 O THR A 40 59.735 9.674 0.079 1.00 0.00 O ATOM 579 CB THR A 40 59.124 11.816 -2.028 1.00 0.00 C ATOM 580 OG1 THR A 40 58.511 13.094 -1.929 1.00 0.00 O ATOM 581 CG2 THR A 40 59.394 11.500 -3.509 1.00 0.00 C ATOM 0 H THR A 40 57.860 12.260 0.046 1.00 0.00 H new ATOM 0 HA THR A 40 57.474 10.421 -2.138 1.00 0.00 H new ATOM 0 HB THR A 40 60.075 11.803 -1.495 1.00 0.00 H new ATOM 0 HG1 THR A 40 59.098 13.770 -2.328 1.00 0.00 H new ATOM 0 HG21 THR A 40 60.054 12.259 -3.929 1.00 0.00 H new ATOM 0 HG22 THR A 40 59.867 10.522 -3.592 1.00 0.00 H new ATOM 0 HG23 THR A 40 58.452 11.495 -4.058 1.00 0.00 H new ATOM 589 N ASP A 41 58.886 8.440 -1.636 1.00 0.00 N ATOM 590 CA ASP A 41 59.608 7.198 -1.307 1.00 0.00 C ATOM 591 C ASP A 41 60.001 6.465 -2.593 1.00 0.00 C ATOM 592 O ASP A 41 60.333 5.280 -2.570 1.00 0.00 O ATOM 593 CB ASP A 41 58.714 6.285 -0.448 1.00 0.00 C ATOM 594 CG ASP A 41 58.339 6.981 0.858 1.00 0.00 C ATOM 595 OD1 ASP A 41 59.245 7.399 1.566 1.00 0.00 O ATOM 596 OD2 ASP A 41 57.160 7.084 1.130 1.00 0.00 O ATOM 0 H ASP A 41 58.284 8.363 -2.456 1.00 0.00 H new ATOM 0 HA ASP A 41 60.509 7.451 -0.748 1.00 0.00 H new ATOM 0 HB2 ASP A 41 57.811 6.025 -1.001 1.00 0.00 H new ATOM 0 HB3 ASP A 41 59.236 5.352 -0.233 1.00 0.00 H new ATOM 601 N ARG A 42 59.978 7.187 -3.710 1.00 0.00 N ATOM 602 CA ARG A 42 60.349 6.600 -4.994 1.00 0.00 C ATOM 603 C ARG A 42 61.845 6.310 -5.021 1.00 0.00 C ATOM 604 O ARG A 42 62.279 5.275 -5.527 1.00 0.00 O ATOM 605 CB ARG A 42 59.986 7.560 -6.143 1.00 0.00 C ATOM 606 CG ARG A 42 58.447 7.647 -6.316 1.00 0.00 C ATOM 607 CD ARG A 42 58.065 8.688 -7.386 1.00 0.00 C ATOM 608 NE ARG A 42 56.613 8.700 -7.559 1.00 0.00 N ATOM 609 CZ ARG A 42 56.021 9.534 -8.399 1.00 0.00 C ATOM 610 NH1 ARG A 42 56.736 10.359 -9.111 1.00 0.00 N ATOM 611 NH2 ARG A 42 54.723 9.529 -8.516 1.00 0.00 N ATOM 0 H ARG A 42 59.709 8.170 -3.753 1.00 0.00 H new ATOM 0 HA ARG A 42 59.800 5.667 -5.124 1.00 0.00 H new ATOM 0 HB2 ARG A 42 60.391 8.551 -5.938 1.00 0.00 H new ATOM 0 HB3 ARG A 42 60.443 7.215 -7.071 1.00 0.00 H new ATOM 0 HG2 ARG A 42 58.054 6.670 -6.598 1.00 0.00 H new ATOM 0 HG3 ARG A 42 57.986 7.913 -5.365 1.00 0.00 H new ATOM 0 HD2 ARG A 42 58.414 9.676 -7.088 1.00 0.00 H new ATOM 0 HD3 ARG A 42 58.552 8.449 -8.331 1.00 0.00 H new ATOM 0 HE ARG A 42 56.042 8.050 -7.019 1.00 0.00 H new ATOM 0 HH11 ARG A 42 57.752 10.362 -9.021 1.00 0.00 H new ATOM 0 HH12 ARG A 42 56.280 11.002 -9.758 1.00 0.00 H new ATOM 0 HH21 ARG A 42 54.163 8.882 -7.960 1.00 0.00 H new ATOM 0 HH22 ARG A 42 54.267 10.172 -9.163 1.00 0.00 H new ATOM 625 N ASP A 43 62.627 7.234 -4.468 1.00 0.00 N ATOM 626 CA ASP A 43 64.076 7.076 -4.427 1.00 0.00 C ATOM 627 C ASP A 43 64.467 5.982 -3.438 1.00 0.00 C ATOM 628 O ASP A 43 63.779 5.759 -2.442 1.00 0.00 O ATOM 629 CB ASP A 43 64.730 8.399 -4.019 1.00 0.00 C ATOM 630 CG ASP A 43 66.247 8.303 -4.162 1.00 0.00 C ATOM 631 OD1 ASP A 43 66.704 8.125 -5.276 1.00 0.00 O ATOM 632 OD2 ASP A 43 66.925 8.415 -3.150 1.00 0.00 O ATOM 0 H ASP A 43 62.283 8.096 -4.044 1.00 0.00 H new ATOM 0 HA ASP A 43 64.423 6.790 -5.420 1.00 0.00 H new ATOM 0 HB2 ASP A 43 64.349 9.209 -4.642 1.00 0.00 H new ATOM 0 HB3 ASP A 43 64.469 8.640 -2.988 1.00 0.00 H new ATOM 637 N TYR A 44 65.574 5.301 -3.724 1.00 0.00 N ATOM 638 CA TYR A 44 66.049 4.230 -2.856 1.00 0.00 C ATOM 639 C TYR A 44 66.585 4.794 -1.545 1.00 0.00 C ATOM 640 O TYR A 44 67.192 5.865 -1.517 1.00 0.00 O ATOM 641 CB TYR A 44 67.154 3.441 -3.555 1.00 0.00 C ATOM 642 CG TYR A 44 66.568 2.710 -4.769 1.00 0.00 C ATOM 643 CD1 TYR A 44 66.023 1.429 -4.617 1.00 0.00 C ATOM 644 CD2 TYR A 44 66.577 3.320 -6.029 1.00 0.00 C ATOM 645 CE1 TYR A 44 65.486 0.757 -5.726 1.00 0.00 C ATOM 646 CE2 TYR A 44 66.043 2.650 -7.135 1.00 0.00 C ATOM 647 CZ TYR A 44 65.496 1.365 -6.983 1.00 0.00 C ATOM 648 OH TYR A 44 64.970 0.707 -8.075 1.00 0.00 O ATOM 0 H TYR A 44 66.155 5.471 -4.545 1.00 0.00 H new ATOM 0 HA TYR A 44 65.208 3.571 -2.639 1.00 0.00 H new ATOM 0 HB2 TYR A 44 67.952 4.113 -3.872 1.00 0.00 H new ATOM 0 HB3 TYR A 44 67.597 2.724 -2.864 1.00 0.00 H new ATOM 0 HD1 TYR A 44 66.016 0.958 -3.645 1.00 0.00 H new ATOM 0 HD2 TYR A 44 66.996 4.308 -6.147 1.00 0.00 H new ATOM 0 HE1 TYR A 44 65.065 -0.230 -5.607 1.00 0.00 H new ATOM 0 HE2 TYR A 44 66.051 3.121 -8.107 1.00 0.00 H new ATOM 0 HH TYR A 44 65.056 1.273 -8.871 1.00 0.00 H new ATOM 658 N LYS A 45 66.349 4.064 -0.461 1.00 0.00 N ATOM 659 CA LYS A 45 66.805 4.493 0.856 1.00 0.00 C ATOM 660 C LYS A 45 68.329 4.570 0.891 1.00 0.00 C ATOM 661 O LYS A 45 68.891 5.508 1.460 1.00 0.00 O ATOM 662 CB LYS A 45 66.319 3.501 1.933 1.00 0.00 C ATOM 663 CG LYS A 45 64.771 3.546 2.074 1.00 0.00 C ATOM 664 CD LYS A 45 64.281 2.492 3.102 1.00 0.00 C ATOM 665 CE LYS A 45 62.748 2.547 3.265 1.00 0.00 C ATOM 666 NZ LYS A 45 62.328 1.501 4.239 1.00 0.00 N ATOM 0 H LYS A 45 65.847 3.176 -0.467 1.00 0.00 H new ATOM 0 HA LYS A 45 66.392 5.481 1.059 1.00 0.00 H new ATOM 0 HB2 LYS A 45 66.635 2.491 1.671 1.00 0.00 H new ATOM 0 HB3 LYS A 45 66.782 3.742 2.890 1.00 0.00 H new ATOM 0 HG2 LYS A 45 64.459 4.541 2.390 1.00 0.00 H new ATOM 0 HG3 LYS A 45 64.307 3.359 1.105 1.00 0.00 H new ATOM 0 HD2 LYS A 45 64.580 1.496 2.777 1.00 0.00 H new ATOM 0 HD3 LYS A 45 64.759 2.669 4.065 1.00 0.00 H new ATOM 0 HE2 LYS A 45 62.441 3.533 3.615 1.00 0.00 H new ATOM 0 HE3 LYS A 45 62.261 2.384 2.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 61.295 1.530 4.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 62.610 0.564 3.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 62.785 1.677 5.156 1.00 0.00 H new ATOM 680 N ASN A 46 68.984 3.573 0.283 1.00 0.00 N ATOM 681 CA ASN A 46 70.448 3.518 0.239 1.00 0.00 C ATOM 682 C ASN A 46 70.915 2.663 -0.936 1.00 0.00 C ATOM 683 O ASN A 46 70.822 1.435 -0.903 1.00 0.00 O ATOM 684 CB ASN A 46 70.984 2.937 1.555 1.00 0.00 C ATOM 685 CG ASN A 46 72.503 2.792 1.502 1.00 0.00 C ATOM 686 OD1 ASN A 46 73.176 3.502 0.757 1.00 0.00 O ATOM 687 ND2 ASN A 46 73.085 1.888 2.248 1.00 0.00 N ATOM 0 H ASN A 46 68.522 2.794 -0.185 1.00 0.00 H new ATOM 0 HA ASN A 46 70.834 4.529 0.107 1.00 0.00 H new ATOM 0 HB2 ASN A 46 70.704 3.586 2.385 1.00 0.00 H new ATOM 0 HB3 ASN A 46 70.527 1.965 1.742 1.00 0.00 H new ATOM 0 HD21 ASN A 46 74.098 1.772 2.212 1.00 0.00 H new ATOM 0 HD22 ASN A 46 72.526 1.300 2.866 1.00 0.00 H new ATOM 694 N CYS A 47 71.420 3.324 -1.975 1.00 0.00 N ATOM 695 CA CYS A 47 71.902 2.619 -3.160 1.00 0.00 C ATOM 696 C CYS A 47 73.123 1.770 -2.822 1.00 0.00 C ATOM 697 O CYS A 47 73.258 0.643 -3.301 1.00 0.00 O ATOM 698 CB CYS A 47 72.273 3.624 -4.252 1.00 0.00 C ATOM 699 SG CYS A 47 70.783 4.475 -4.825 1.00 0.00 S ATOM 0 H CYS A 47 71.506 4.339 -2.021 1.00 0.00 H new ATOM 0 HA CYS A 47 71.105 1.967 -3.517 1.00 0.00 H new ATOM 0 HB2 CYS A 47 72.991 4.347 -3.866 1.00 0.00 H new ATOM 0 HB3 CYS A 47 72.754 3.111 -5.085 1.00 0.00 H new ATOM 0 HG CYS A 47 71.101 5.330 -5.751 1.00 0.00 H new ATOM 705 N GLU A 48 74.008 2.321 -1.997 1.00 0.00 N ATOM 706 CA GLU A 48 75.222 1.612 -1.600 1.00 0.00 C ATOM 707 C GLU A 48 74.874 0.448 -0.677 1.00 0.00 C ATOM 708 O GLU A 48 73.885 0.504 0.055 1.00 0.00 O ATOM 709 CB GLU A 48 76.184 2.572 -0.872 1.00 0.00 C ATOM 710 CG GLU A 48 76.729 3.651 -1.832 1.00 0.00 C ATOM 711 CD GLU A 48 77.596 4.661 -1.077 1.00 0.00 C ATOM 712 OE1 GLU A 48 77.865 4.435 0.089 1.00 0.00 O ATOM 713 OE2 GLU A 48 77.970 5.650 -1.687 1.00 0.00 O ATOM 0 H GLU A 48 73.909 3.252 -1.591 1.00 0.00 H new ATOM 0 HA GLU A 48 75.707 1.228 -2.497 1.00 0.00 H new ATOM 0 HB2 GLU A 48 75.665 3.050 -0.041 1.00 0.00 H new ATOM 0 HB3 GLU A 48 77.014 2.007 -0.447 1.00 0.00 H new ATOM 0 HG2 GLU A 48 77.315 3.180 -2.621 1.00 0.00 H new ATOM 0 HG3 GLU A 48 75.899 4.167 -2.316 1.00 0.00 H new ATOM 720 N SER A 49 75.695 -0.605 -0.728 1.00 0.00 N ATOM 721 CA SER A 49 75.481 -1.791 0.102 1.00 0.00 C ATOM 722 C SER A 49 76.764 -2.607 0.210 1.00 0.00 C ATOM 723 O SER A 49 77.681 -2.441 -0.596 1.00 0.00 O ATOM 724 CB SER A 49 74.371 -2.656 -0.492 1.00 0.00 C ATOM 725 OG SER A 49 74.673 -2.938 -1.853 1.00 0.00 O ATOM 0 H SER A 49 76.513 -0.659 -1.335 1.00 0.00 H new ATOM 0 HA SER A 49 75.187 -1.463 1.099 1.00 0.00 H new ATOM 0 HB2 SER A 49 74.277 -3.584 0.071 1.00 0.00 H new ATOM 0 HB3 SER A 49 73.414 -2.140 -0.419 1.00 0.00 H new ATOM 0 HG SER A 49 73.964 -3.494 -2.237 1.00 0.00 H new ATOM 731 N TYR A 50 76.807 -3.486 1.216 1.00 0.00 N ATOM 732 CA TYR A 50 77.965 -4.352 1.460 1.00 0.00 C ATOM 733 C TYR A 50 77.527 -5.608 2.203 1.00 0.00 C ATOM 734 O TYR A 50 78.024 -6.702 1.919 1.00 0.00 O ATOM 735 CB TYR A 50 79.015 -3.607 2.293 1.00 0.00 C ATOM 736 CG TYR A 50 80.388 -3.717 1.617 1.00 0.00 C ATOM 737 CD1 TYR A 50 80.767 -2.775 0.652 1.00 0.00 C ATOM 738 CD2 TYR A 50 81.265 -4.756 1.965 1.00 0.00 C ATOM 739 CE1 TYR A 50 82.019 -2.871 0.037 1.00 0.00 C ATOM 740 CE2 TYR A 50 82.518 -4.846 1.348 1.00 0.00 C ATOM 741 CZ TYR A 50 82.899 -3.903 0.385 1.00 0.00 C ATOM 742 OH TYR A 50 84.135 -3.994 -0.223 1.00 0.00 O ATOM 0 H TYR A 50 76.045 -3.617 1.881 1.00 0.00 H new ATOM 0 HA TYR A 50 78.400 -4.632 0.501 1.00 0.00 H new ATOM 0 HB2 TYR A 50 78.734 -2.559 2.397 1.00 0.00 H new ATOM 0 HB3 TYR A 50 79.060 -4.026 3.298 1.00 0.00 H new ATOM 0 HD1 TYR A 50 80.093 -1.975 0.383 1.00 0.00 H new ATOM 0 HD2 TYR A 50 80.974 -5.484 2.707 1.00 0.00 H new ATOM 0 HE1 TYR A 50 82.308 -2.146 -0.709 1.00 0.00 H new ATOM 0 HE2 TYR A 50 83.193 -5.645 1.615 1.00 0.00 H new ATOM 0 HH TYR A 50 84.620 -4.767 0.135 1.00 0.00 H new ATOM 752 N HIS A 51 76.600 -5.428 3.155 1.00 0.00 N ATOM 753 CA HIS A 51 76.065 -6.532 3.966 1.00 0.00 C ATOM 754 C HIS A 51 74.609 -6.257 4.342 1.00 0.00 C ATOM 755 O HIS A 51 74.335 -5.640 5.373 1.00 0.00 O ATOM 756 CB HIS A 51 76.890 -6.707 5.244 1.00 0.00 C ATOM 757 CG HIS A 51 78.279 -7.178 4.910 1.00 0.00 C ATOM 758 ND1 HIS A 51 78.535 -8.452 4.420 1.00 0.00 N ATOM 759 CD2 HIS A 51 79.503 -6.567 5.017 1.00 0.00 C ATOM 760 CE1 HIS A 51 79.866 -8.562 4.250 1.00 0.00 C ATOM 761 NE2 HIS A 51 80.502 -7.439 4.600 1.00 0.00 N ATOM 0 H HIS A 51 76.201 -4.517 3.384 1.00 0.00 H new ATOM 0 HA HIS A 51 76.121 -7.445 3.374 1.00 0.00 H new ATOM 0 HB2 HIS A 51 76.940 -5.762 5.785 1.00 0.00 H new ATOM 0 HB3 HIS A 51 76.404 -7.426 5.903 1.00 0.00 H new ATOM 0 HD2 HIS A 51 79.666 -5.560 5.372 1.00 0.00 H new ATOM 0 HE1 HIS A 51 80.359 -9.448 3.877 1.00 0.00 H new ATOM 0 HE2 HIS A 51 81.506 -7.260 4.568 1.00 0.00 H new ATOM 769 N LYS A 52 73.692 -6.715 3.491 1.00 0.00 N ATOM 770 CA LYS A 52 72.257 -6.521 3.711 1.00 0.00 C ATOM 771 C LYS A 52 71.755 -7.514 4.761 1.00 0.00 C ATOM 772 O LYS A 52 70.923 -8.379 4.489 1.00 0.00 O ATOM 773 CB LYS A 52 71.491 -6.746 2.399 1.00 0.00 C ATOM 774 CG LYS A 52 71.923 -5.732 1.308 1.00 0.00 C ATOM 775 CD LYS A 52 71.134 -5.977 -0.006 1.00 0.00 C ATOM 776 CE LYS A 52 71.566 -4.982 -1.098 1.00 0.00 C ATOM 777 NZ LYS A 52 70.783 -5.252 -2.336 1.00 0.00 N ATOM 0 H LYS A 52 73.918 -7.226 2.638 1.00 0.00 H new ATOM 0 HA LYS A 52 72.089 -5.502 4.060 1.00 0.00 H new ATOM 0 HB2 LYS A 52 71.666 -7.761 2.044 1.00 0.00 H new ATOM 0 HB3 LYS A 52 70.420 -6.652 2.581 1.00 0.00 H new ATOM 0 HG2 LYS A 52 71.749 -4.715 1.659 1.00 0.00 H new ATOM 0 HG3 LYS A 52 72.993 -5.825 1.120 1.00 0.00 H new ATOM 0 HD2 LYS A 52 71.301 -6.997 -0.351 1.00 0.00 H new ATOM 0 HD3 LYS A 52 70.065 -5.876 0.182 1.00 0.00 H new ATOM 0 HE2 LYS A 52 71.399 -3.958 -0.762 1.00 0.00 H new ATOM 0 HE3 LYS A 52 72.633 -5.082 -1.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 71.069 -4.584 -3.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 70.964 -6.225 -2.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 69.769 -5.136 -2.137 1.00 0.00 H new ATOM 791 N CYS A 53 72.292 -7.387 5.957 1.00 0.00 N ATOM 792 CA CYS A 53 71.932 -8.274 7.060 1.00 0.00 C ATOM 793 C CYS A 53 70.505 -8.026 7.546 1.00 0.00 C ATOM 794 O CYS A 53 69.633 -8.882 7.363 1.00 0.00 O ATOM 795 CB CYS A 53 72.898 -8.056 8.222 1.00 0.00 C ATOM 796 SG CYS A 53 74.374 -9.075 7.977 1.00 0.00 S ATOM 0 H CYS A 53 72.983 -6.677 6.197 1.00 0.00 H new ATOM 0 HA CYS A 53 71.994 -9.300 6.696 1.00 0.00 H new ATOM 0 HB2 CYS A 53 73.176 -7.004 8.286 1.00 0.00 H new ATOM 0 HB3 CYS A 53 72.415 -8.316 9.164 1.00 0.00 H new ATOM 0 HG CYS A 53 75.199 -8.889 8.965 1.00 0.00 H new ATOM 802 N SER A 54 70.295 -6.854 8.166 1.00 0.00 N ATOM 803 CA SER A 54 68.996 -6.456 8.708 1.00 0.00 C ATOM 804 C SER A 54 68.288 -5.513 7.762 1.00 0.00 C ATOM 805 O SER A 54 68.325 -4.295 7.934 1.00 0.00 O ATOM 806 CB SER A 54 69.175 -5.757 10.051 1.00 0.00 C ATOM 807 OG SER A 54 69.661 -6.687 11.007 1.00 0.00 O ATOM 0 H SER A 54 71.027 -6.157 8.303 1.00 0.00 H new ATOM 0 HA SER A 54 68.398 -7.358 8.836 1.00 0.00 H new ATOM 0 HB2 SER A 54 69.872 -4.925 9.950 1.00 0.00 H new ATOM 0 HB3 SER A 54 68.225 -5.339 10.385 1.00 0.00 H new ATOM 0 HG SER A 54 69.778 -6.238 11.870 1.00 0.00 H new ATOM 813 N ASP A 55 67.659 -6.100 6.761 1.00 0.00 N ATOM 814 CA ASP A 55 66.922 -5.347 5.741 1.00 0.00 C ATOM 815 C ASP A 55 65.900 -4.404 6.377 1.00 0.00 C ATOM 816 O ASP A 55 65.547 -3.379 5.797 1.00 0.00 O ATOM 817 CB ASP A 55 66.175 -6.317 4.822 1.00 0.00 C ATOM 818 CG ASP A 55 67.116 -7.379 4.263 1.00 0.00 C ATOM 819 OD1 ASP A 55 68.270 -7.055 4.017 1.00 0.00 O ATOM 820 OD2 ASP A 55 66.658 -8.482 4.056 1.00 0.00 O ATOM 0 H ASP A 55 67.639 -7.111 6.625 1.00 0.00 H new ATOM 0 HA ASP A 55 67.646 -4.760 5.175 1.00 0.00 H new ATOM 0 HB2 ASP A 55 65.367 -6.797 5.374 1.00 0.00 H new ATOM 0 HB3 ASP A 55 65.716 -5.765 4.002 1.00 0.00 H new ATOM 825 N LEU A 56 65.437 -4.755 7.572 1.00 0.00 N ATOM 826 CA LEU A 56 64.468 -3.930 8.278 1.00 0.00 C ATOM 827 C LEU A 56 65.099 -2.575 8.597 1.00 0.00 C ATOM 828 O LEU A 56 64.470 -1.537 8.381 1.00 0.00 O ATOM 829 CB LEU A 56 64.033 -4.602 9.606 1.00 0.00 C ATOM 830 CG LEU A 56 63.636 -6.109 9.426 1.00 0.00 C ATOM 831 CD1 LEU A 56 63.110 -6.689 10.752 1.00 0.00 C ATOM 832 CD2 LEU A 56 62.544 -6.307 8.357 1.00 0.00 C ATOM 0 H LEU A 56 65.716 -5.601 8.069 1.00 0.00 H new ATOM 0 HA LEU A 56 63.592 -3.805 7.641 1.00 0.00 H new ATOM 0 HB2 LEU A 56 64.847 -4.530 10.328 1.00 0.00 H new ATOM 0 HB3 LEU A 56 63.187 -4.056 10.024 1.00 0.00 H new ATOM 0 HG LEU A 56 64.541 -6.626 9.106 1.00 0.00 H new ATOM 0 HD11 LEU A 56 62.839 -7.735 10.609 1.00 0.00 H new ATOM 0 HD12 LEU A 56 63.886 -6.616 11.514 1.00 0.00 H new ATOM 0 HD13 LEU A 56 62.232 -6.127 11.072 1.00 0.00 H new ATOM 0 HD21 LEU A 56 62.306 -7.367 8.272 1.00 0.00 H new ATOM 0 HD22 LEU A 56 61.649 -5.756 8.645 1.00 0.00 H new ATOM 0 HD23 LEU A 56 62.904 -5.938 7.397 1.00 0.00 H new ATOM 844 N CYS A 57 66.353 -2.609 9.088 1.00 0.00 N ATOM 845 CA CYS A 57 67.106 -1.399 9.424 1.00 0.00 C ATOM 846 C CYS A 57 67.941 -0.972 8.220 1.00 0.00 C ATOM 847 O CYS A 57 68.803 -1.705 7.749 1.00 0.00 O ATOM 848 CB CYS A 57 67.969 -1.693 10.648 1.00 0.00 C ATOM 849 SG CYS A 57 69.192 -0.371 10.908 1.00 0.00 S ATOM 0 H CYS A 57 66.865 -3.474 9.260 1.00 0.00 H new ATOM 0 HA CYS A 57 66.437 -0.573 9.666 1.00 0.00 H new ATOM 0 HB2 CYS A 57 67.336 -1.788 11.530 1.00 0.00 H new ATOM 0 HB3 CYS A 57 68.480 -2.647 10.518 1.00 0.00 H new ATOM 0 HG CYS A 57 70.345 -0.897 11.197 1.00 0.00 H new ATOM 854 N GLN A 58 67.628 0.194 7.690 1.00 0.00 N ATOM 855 CA GLN A 58 68.302 0.701 6.498 1.00 0.00 C ATOM 856 C GLN A 58 69.787 1.039 6.709 1.00 0.00 C ATOM 857 O GLN A 58 70.594 0.835 5.806 1.00 0.00 O ATOM 858 CB GLN A 58 67.544 1.934 5.964 1.00 0.00 C ATOM 859 CG GLN A 58 67.632 3.129 6.938 1.00 0.00 C ATOM 860 CD GLN A 58 66.486 4.101 6.665 1.00 0.00 C ATOM 861 OE1 GLN A 58 65.327 3.790 6.929 1.00 0.00 O ATOM 862 NE2 GLN A 58 66.752 5.279 6.174 1.00 0.00 N ATOM 0 H GLN A 58 66.909 0.814 8.063 1.00 0.00 H new ATOM 0 HA GLN A 58 68.286 -0.107 5.767 1.00 0.00 H new ATOM 0 HB2 GLN A 58 67.956 2.223 4.997 1.00 0.00 H new ATOM 0 HB3 GLN A 58 66.498 1.675 5.801 1.00 0.00 H new ATOM 0 HG2 GLN A 58 67.584 2.775 7.968 1.00 0.00 H new ATOM 0 HG3 GLN A 58 68.589 3.637 6.820 1.00 0.00 H new ATOM 0 HE21 GLN A 58 67.715 5.535 5.956 1.00 0.00 H new ATOM 0 HE22 GLN A 58 65.997 5.945 6.008 1.00 0.00 H new ATOM 871 N TYR A 59 70.135 1.576 7.875 1.00 0.00 N ATOM 872 CA TYR A 59 71.526 1.968 8.152 1.00 0.00 C ATOM 873 C TYR A 59 72.421 0.756 8.393 1.00 0.00 C ATOM 874 O TYR A 59 73.627 0.809 8.142 1.00 0.00 O ATOM 875 CB TYR A 59 71.588 2.893 9.367 1.00 0.00 C ATOM 876 CG TYR A 59 70.776 4.169 9.090 1.00 0.00 C ATOM 877 CD1 TYR A 59 71.344 5.190 8.324 1.00 0.00 C ATOM 878 CD2 TYR A 59 69.479 4.309 9.589 1.00 0.00 C ATOM 879 CE1 TYR A 59 70.611 6.352 8.048 1.00 0.00 C ATOM 880 CE2 TYR A 59 68.744 5.473 9.318 1.00 0.00 C ATOM 881 CZ TYR A 59 69.314 6.495 8.548 1.00 0.00 C ATOM 882 OH TYR A 59 68.592 7.642 8.276 1.00 0.00 O ATOM 0 H TYR A 59 69.485 1.751 8.641 1.00 0.00 H new ATOM 0 HA TYR A 59 71.893 2.493 7.270 1.00 0.00 H new ATOM 0 HB2 TYR A 59 71.193 2.382 10.245 1.00 0.00 H new ATOM 0 HB3 TYR A 59 72.624 3.150 9.587 1.00 0.00 H new ATOM 0 HD1 TYR A 59 72.349 5.084 7.944 1.00 0.00 H new ATOM 0 HD2 TYR A 59 69.042 3.521 10.184 1.00 0.00 H new ATOM 0 HE1 TYR A 59 71.048 7.137 7.449 1.00 0.00 H new ATOM 0 HE2 TYR A 59 67.741 5.581 9.702 1.00 0.00 H new ATOM 0 HH TYR A 59 67.709 7.580 8.697 1.00 0.00 H new ATOM 892 N CYS A 60 71.838 -0.335 8.875 1.00 0.00 N ATOM 893 CA CYS A 60 72.597 -1.544 9.139 1.00 0.00 C ATOM 894 C CYS A 60 73.210 -2.103 7.858 1.00 0.00 C ATOM 895 O CYS A 60 74.102 -2.944 7.905 1.00 0.00 O ATOM 896 CB CYS A 60 71.680 -2.589 9.736 1.00 0.00 C ATOM 897 SG CYS A 60 71.703 -2.523 11.560 1.00 0.00 S ATOM 0 H CYS A 60 70.843 -0.404 9.090 1.00 0.00 H new ATOM 0 HA CYS A 60 73.401 -1.296 9.832 1.00 0.00 H new ATOM 0 HB2 CYS A 60 70.663 -2.432 9.377 1.00 0.00 H new ATOM 0 HB3 CYS A 60 71.987 -3.580 9.401 1.00 0.00 H new ATOM 0 HG CYS A 60 71.977 -1.312 11.947 1.00 0.00 H new ATOM 902 N ARG A 61 72.705 -1.667 6.716 1.00 0.00 N ATOM 903 CA ARG A 61 73.196 -2.168 5.439 1.00 0.00 C ATOM 904 C ARG A 61 74.680 -1.859 5.236 1.00 0.00 C ATOM 905 O ARG A 61 75.415 -2.716 4.737 1.00 0.00 O ATOM 906 CB ARG A 61 72.400 -1.530 4.288 1.00 0.00 C ATOM 907 CG ARG A 61 70.934 -2.040 4.283 1.00 0.00 C ATOM 908 CD ARG A 61 70.094 -1.301 3.218 1.00 0.00 C ATOM 909 NE ARG A 61 68.710 -1.811 3.201 1.00 0.00 N ATOM 910 CZ ARG A 61 68.370 -2.973 2.657 1.00 0.00 C ATOM 911 NH1 ARG A 61 69.272 -3.690 2.045 1.00 0.00 N ATOM 912 NH2 ARG A 61 67.140 -3.397 2.735 1.00 0.00 N ATOM 0 H ARG A 61 71.961 -0.973 6.644 1.00 0.00 H new ATOM 0 HA ARG A 61 73.066 -3.250 5.444 1.00 0.00 H new ATOM 0 HB2 ARG A 61 72.412 -0.445 4.389 1.00 0.00 H new ATOM 0 HB3 ARG A 61 72.875 -1.767 3.336 1.00 0.00 H new ATOM 0 HG2 ARG A 61 70.919 -3.112 4.084 1.00 0.00 H new ATOM 0 HG3 ARG A 61 70.491 -1.892 5.268 1.00 0.00 H new ATOM 0 HD2 ARG A 61 70.090 -0.231 3.428 1.00 0.00 H new ATOM 0 HD3 ARG A 61 70.547 -1.431 2.235 1.00 0.00 H new ATOM 0 HE ARG A 61 67.978 -1.243 3.628 1.00 0.00 H new ATOM 0 HH11 ARG A 61 70.234 -3.357 1.986 1.00 0.00 H new ATOM 0 HH12 ARG A 61 69.015 -4.584 1.626 1.00 0.00 H new ATOM 0 HH21 ARG A 61 66.436 -2.836 3.215 1.00 0.00 H new ATOM 0 HH22 ARG A 61 66.881 -4.290 2.316 1.00 0.00 H new ATOM 926 N TYR A 62 75.090 -0.631 5.600 1.00 0.00 N ATOM 927 CA TYR A 62 76.485 -0.167 5.438 1.00 0.00 C ATOM 928 C TYR A 62 77.191 0.039 6.779 1.00 0.00 C ATOM 929 O TYR A 62 78.358 -0.334 6.914 1.00 0.00 O ATOM 930 CB TYR A 62 76.489 1.155 4.672 1.00 0.00 C ATOM 931 CG TYR A 62 77.781 1.273 3.849 1.00 0.00 C ATOM 932 CD1 TYR A 62 78.947 1.765 4.446 1.00 0.00 C ATOM 933 CD2 TYR A 62 77.792 0.889 2.498 1.00 0.00 C ATOM 934 CE1 TYR A 62 80.123 1.879 3.696 1.00 0.00 C ATOM 935 CE2 TYR A 62 78.964 1.014 1.749 1.00 0.00 C ATOM 936 CZ TYR A 62 80.130 1.503 2.343 1.00 0.00 C ATOM 937 OH TYR A 62 81.290 1.613 1.602 1.00 0.00 O ATOM 0 H TYR A 62 74.470 0.066 6.013 1.00 0.00 H new ATOM 0 HA TYR A 62 77.025 -0.940 4.891 1.00 0.00 H new ATOM 0 HB2 TYR A 62 75.621 1.208 4.014 1.00 0.00 H new ATOM 0 HB3 TYR A 62 76.412 1.990 5.368 1.00 0.00 H new ATOM 0 HD1 TYR A 62 78.939 2.057 5.486 1.00 0.00 H new ATOM 0 HD2 TYR A 62 76.896 0.498 2.039 1.00 0.00 H new ATOM 0 HE1 TYR A 62 81.024 2.256 4.157 1.00 0.00 H new ATOM 0 HE2 TYR A 62 78.969 0.732 0.707 1.00 0.00 H new ATOM 0 HH TYR A 62 81.123 1.310 0.685 1.00 0.00 H new ATOM 947 N GLN A 63 76.473 0.647 7.741 1.00 0.00 N ATOM 948 CA GLN A 63 77.012 0.942 9.088 1.00 0.00 C ATOM 949 C GLN A 63 76.249 0.157 10.145 1.00 0.00 C ATOM 950 O GLN A 63 75.102 0.468 10.438 1.00 0.00 O ATOM 951 CB GLN A 63 76.870 2.443 9.406 1.00 0.00 C ATOM 952 CG GLN A 63 77.786 3.294 8.508 1.00 0.00 C ATOM 953 CD GLN A 63 77.536 4.775 8.776 1.00 0.00 C ATOM 954 OE1 GLN A 63 76.435 5.276 8.541 1.00 0.00 O ATOM 955 NE2 GLN A 63 78.501 5.514 9.246 1.00 0.00 N ATOM 0 H GLN A 63 75.507 0.948 7.611 1.00 0.00 H new ATOM 0 HA GLN A 63 78.064 0.657 9.098 1.00 0.00 H new ATOM 0 HB2 GLN A 63 75.833 2.750 9.267 1.00 0.00 H new ATOM 0 HB3 GLN A 63 77.117 2.620 10.453 1.00 0.00 H new ATOM 0 HG2 GLN A 63 78.830 3.050 8.703 1.00 0.00 H new ATOM 0 HG3 GLN A 63 77.596 3.067 7.459 1.00 0.00 H new ATOM 0 HE21 GLN A 63 79.412 5.099 9.441 1.00 0.00 H new ATOM 0 HE22 GLN A 63 78.345 6.507 9.419 1.00 0.00 H new ATOM 964 N LYS A 64 76.899 -0.856 10.714 1.00 0.00 N ATOM 965 CA LYS A 64 76.263 -1.685 11.739 1.00 0.00 C ATOM 966 C LYS A 64 75.944 -0.881 12.988 1.00 0.00 C ATOM 967 O LYS A 64 76.791 -0.147 13.501 1.00 0.00 O ATOM 968 CB LYS A 64 77.169 -2.860 12.147 1.00 0.00 C ATOM 969 CG LYS A 64 77.570 -3.779 10.956 1.00 0.00 C ATOM 970 CD LYS A 64 76.355 -4.449 10.259 1.00 0.00 C ATOM 971 CE LYS A 64 76.815 -5.682 9.468 1.00 0.00 C ATOM 972 NZ LYS A 64 75.747 -6.075 8.508 1.00 0.00 N ATOM 0 H LYS A 64 77.857 -1.122 10.486 1.00 0.00 H new ATOM 0 HA LYS A 64 75.339 -2.062 11.300 1.00 0.00 H new ATOM 0 HB2 LYS A 64 78.073 -2.467 12.612 1.00 0.00 H new ATOM 0 HB3 LYS A 64 76.657 -3.458 12.901 1.00 0.00 H new ATOM 0 HG2 LYS A 64 78.122 -3.191 10.222 1.00 0.00 H new ATOM 0 HG3 LYS A 64 78.246 -4.554 11.316 1.00 0.00 H new ATOM 0 HD2 LYS A 64 75.614 -4.740 11.003 1.00 0.00 H new ATOM 0 HD3 LYS A 64 75.872 -3.737 9.590 1.00 0.00 H new ATOM 0 HE2 LYS A 64 77.739 -5.462 8.933 1.00 0.00 H new ATOM 0 HE3 LYS A 64 77.030 -6.506 10.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 75.704 -7.112 8.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 74.831 -5.710 8.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 75.959 -5.677 7.571 1.00 0.00 H new ATOM 986 N ASP A 65 74.695 -1.057 13.444 1.00 0.00 N ATOM 987 CA ASP A 65 74.154 -0.389 14.637 1.00 0.00 C ATOM 988 C ASP A 65 73.804 -1.414 15.720 1.00 0.00 C ATOM 989 O ASP A 65 73.140 -1.079 16.688 1.00 0.00 O ATOM 990 CB ASP A 65 72.865 0.355 14.278 1.00 0.00 C ATOM 991 CG ASP A 65 72.899 0.831 12.809 1.00 0.00 C ATOM 992 OD1 ASP A 65 73.854 1.522 12.491 1.00 0.00 O ATOM 993 OD2 ASP A 65 72.002 0.510 12.016 1.00 0.00 O ATOM 0 H ASP A 65 74.024 -1.675 12.989 1.00 0.00 H new ATOM 0 HA ASP A 65 74.914 0.301 15.004 1.00 0.00 H new ATOM 0 HB2 ASP A 65 72.007 -0.299 14.434 1.00 0.00 H new ATOM 0 HB3 ASP A 65 72.737 1.212 14.940 1.00 0.00 H new ATOM 998 N LEU A 66 74.216 -2.668 15.537 1.00 0.00 N ATOM 999 CA LEU A 66 73.896 -3.761 16.488 1.00 0.00 C ATOM 1000 C LEU A 66 74.308 -3.479 17.956 1.00 0.00 C ATOM 1001 O LEU A 66 74.033 -4.295 18.838 1.00 0.00 O ATOM 1002 CB LEU A 66 74.578 -5.070 16.015 1.00 0.00 C ATOM 1003 CG LEU A 66 73.895 -5.655 14.738 1.00 0.00 C ATOM 1004 CD1 LEU A 66 74.917 -6.449 13.907 1.00 0.00 C ATOM 1005 CD2 LEU A 66 72.759 -6.636 15.103 1.00 0.00 C ATOM 0 H LEU A 66 74.776 -2.965 14.738 1.00 0.00 H new ATOM 0 HA LEU A 66 72.809 -3.848 16.487 1.00 0.00 H new ATOM 0 HB2 LEU A 66 75.630 -4.876 15.807 1.00 0.00 H new ATOM 0 HB3 LEU A 66 74.542 -5.808 16.816 1.00 0.00 H new ATOM 0 HG LEU A 66 73.496 -4.809 14.179 1.00 0.00 H new ATOM 0 HD11 LEU A 66 74.430 -6.852 13.019 1.00 0.00 H new ATOM 0 HD12 LEU A 66 75.732 -5.790 13.606 1.00 0.00 H new ATOM 0 HD13 LEU A 66 75.315 -7.268 14.506 1.00 0.00 H new ATOM 0 HD21 LEU A 66 72.306 -7.024 14.191 1.00 0.00 H new ATOM 0 HD22 LEU A 66 73.165 -7.462 15.686 1.00 0.00 H new ATOM 0 HD23 LEU A 66 72.003 -6.115 15.690 1.00 0.00 H new ATOM 1017 N ALA A 67 74.939 -2.345 18.235 1.00 0.00 N ATOM 1018 CA ALA A 67 75.336 -2.026 19.595 1.00 0.00 C ATOM 1019 C ALA A 67 74.114 -1.870 20.490 1.00 0.00 C ATOM 1020 O ALA A 67 74.086 -2.388 21.607 1.00 0.00 O ATOM 1021 CB ALA A 67 76.126 -0.723 19.603 1.00 0.00 C ATOM 0 H ALA A 67 75.184 -1.638 17.542 1.00 0.00 H new ATOM 0 HA ALA A 67 75.952 -2.841 19.975 1.00 0.00 H new ATOM 0 HB1 ALA A 67 76.424 -0.484 20.624 1.00 0.00 H new ATOM 0 HB2 ALA A 67 77.015 -0.833 18.982 1.00 0.00 H new ATOM 0 HB3 ALA A 67 75.505 0.081 19.209 1.00 0.00 H new ATOM 1027 N ILE A 68 73.119 -1.130 20.007 1.00 0.00 N ATOM 1028 CA ILE A 68 71.918 -0.893 20.800 1.00 0.00 C ATOM 1029 C ILE A 68 71.188 -2.205 21.127 1.00 0.00 C ATOM 1030 O ILE A 68 71.399 -2.775 22.199 1.00 0.00 O ATOM 1031 CB ILE A 68 70.964 0.137 20.115 1.00 0.00 C ATOM 1032 CG1 ILE A 68 70.977 -0.014 18.568 1.00 0.00 C ATOM 1033 CG2 ILE A 68 71.410 1.576 20.460 1.00 0.00 C ATOM 1034 CD1 ILE A 68 69.641 0.449 17.953 1.00 0.00 C ATOM 0 H ILE A 68 73.120 -0.691 19.086 1.00 0.00 H new ATOM 0 HA ILE A 68 72.240 -0.455 21.745 1.00 0.00 H new ATOM 0 HB ILE A 68 69.957 -0.057 20.485 1.00 0.00 H new ATOM 0 HG12 ILE A 68 71.796 0.571 18.149 1.00 0.00 H new ATOM 0 HG13 ILE A 68 71.161 -1.055 18.303 1.00 0.00 H new ATOM 0 HG21 ILE A 68 70.741 2.289 19.979 1.00 0.00 H new ATOM 0 HG22 ILE A 68 71.377 1.718 21.540 1.00 0.00 H new ATOM 0 HG23 ILE A 68 72.428 1.737 20.104 1.00 0.00 H new ATOM 0 HD11 ILE A 68 69.679 0.332 16.870 1.00 0.00 H new ATOM 0 HD12 ILE A 68 68.827 -0.154 18.355 1.00 0.00 H new ATOM 0 HD13 ILE A 68 69.471 1.497 18.199 1.00 0.00 H new ATOM 1046 N HIS A 69 70.336 -2.678 20.228 1.00 0.00 N ATOM 1047 CA HIS A 69 69.595 -3.913 20.465 1.00 0.00 C ATOM 1048 C HIS A 69 70.530 -5.123 20.450 1.00 0.00 C ATOM 1049 O HIS A 69 71.324 -5.294 19.524 1.00 0.00 O ATOM 1050 CB HIS A 69 68.526 -4.086 19.388 1.00 0.00 C ATOM 1051 CG HIS A 69 67.947 -5.470 19.469 1.00 0.00 C ATOM 1052 ND1 HIS A 69 67.091 -5.856 20.489 1.00 0.00 N ATOM 1053 CD2 HIS A 69 68.090 -6.573 18.659 1.00 0.00 C ATOM 1054 CE1 HIS A 69 66.760 -7.144 20.271 1.00 0.00 C ATOM 1055 NE2 HIS A 69 67.340 -7.627 19.166 1.00 0.00 N ATOM 0 H HIS A 69 70.140 -2.230 19.333 1.00 0.00 H new ATOM 0 HA HIS A 69 69.126 -3.848 21.447 1.00 0.00 H new ATOM 0 HB2 HIS A 69 67.739 -3.344 19.520 1.00 0.00 H new ATOM 0 HB3 HIS A 69 68.959 -3.919 18.402 1.00 0.00 H new ATOM 0 HD2 HIS A 69 68.694 -6.613 17.764 1.00 0.00 H new ATOM 0 HE1 HIS A 69 66.106 -7.717 20.911 1.00 0.00 H new ATOM 0 HE2 HIS A 69 67.251 -8.567 18.779 1.00 0.00 H new ATOM 1063 N HIS A 70 70.425 -5.954 21.487 1.00 0.00 N ATOM 1064 CA HIS A 70 71.257 -7.151 21.597 1.00 0.00 C ATOM 1065 C HIS A 70 70.799 -8.218 20.606 1.00 0.00 C ATOM 1066 O HIS A 70 69.600 -8.442 20.440 1.00 0.00 O ATOM 1067 CB HIS A 70 71.171 -7.715 23.017 1.00 0.00 C ATOM 1068 CG HIS A 70 71.720 -6.716 23.995 1.00 0.00 C ATOM 1069 ND1 HIS A 70 73.079 -6.451 24.099 1.00 0.00 N ATOM 1070 CD2 HIS A 70 71.113 -5.919 24.931 1.00 0.00 C ATOM 1071 CE1 HIS A 70 73.237 -5.523 25.063 1.00 0.00 C ATOM 1072 NE2 HIS A 70 72.070 -5.167 25.601 1.00 0.00 N ATOM 0 H HIS A 70 69.774 -5.820 22.261 1.00 0.00 H new ATOM 0 HA HIS A 70 72.287 -6.874 21.371 1.00 0.00 H new ATOM 0 HB2 HIS A 70 70.135 -7.948 23.264 1.00 0.00 H new ATOM 0 HB3 HIS A 70 71.731 -8.648 23.082 1.00 0.00 H new ATOM 0 HD2 HIS A 70 70.050 -5.881 25.119 1.00 0.00 H new ATOM 0 HE1 HIS A 70 74.192 -5.117 25.363 1.00 0.00 H new ATOM 0 HE2 HIS A 70 71.913 -4.488 26.346 1.00 0.00 H new