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 18 HIS : no HD1:sc= -0.268 K(o=3.4,f=-8.4!) USER MOD Set 1.2: A 54 SER OG : rot 170:sc= 0 USER MOD Set 1.3: A 57 CYS SG : rot -139:sc= 1.16 USER MOD Set 1.4: A 60 CYS SG : rot 22:sc= 2.55 USER MOD Set 2.1: A 46 ASN : amide:sc=-0.00173 X(o=-0.0069,f=-0.048) USER MOD Set 2.2: A 58 GLN : amide:sc=-0.00514 X(o=-0.0069,f=-0.035) USER MOD Set 3.1: A 20 CYS SG : rot 143:sc= 0.782 USER MOD Set 3.2: A 23 CYS SG : rot 76:sc= 1.4 USER MOD Set 3.3: A 26 ASN : amide:sc= -0.941 X(o=1.8,f=1.6!) USER MOD Set 3.4: A 33 THR OG1 : rot 107:sc= 0.524 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -1.37 X(o=-1.4,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 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 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot -172:sc= 0.136 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 CYS SG : rot -101:sc= 0.351 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 K(o=0,f=-0.92!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 HIS : no HD1:sc= -0.522 K(o=-0.52,f=-1.5!) USER MOD Single : A 70 HIS : no HE2:sc= 0.828 K(o=0.83,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 221 N GLY A 16 63.643 -3.329 21.798 1.00 0.00 N ATOM 222 CA GLY A 16 62.891 -2.801 20.663 1.00 0.00 C ATOM 223 C GLY A 16 63.411 -1.440 20.251 1.00 0.00 C ATOM 224 O GLY A 16 62.705 -0.681 19.583 1.00 0.00 O ATOM 0 HA2 GLY A 16 62.963 -3.491 19.822 1.00 0.00 H new ATOM 0 HA3 GLY A 16 61.836 -2.727 20.925 1.00 0.00 H new ATOM 228 N LYS A 17 64.645 -1.130 20.638 1.00 0.00 N ATOM 229 CA LYS A 17 65.226 0.138 20.275 1.00 0.00 C ATOM 230 C LYS A 17 65.377 0.166 18.771 1.00 0.00 C ATOM 231 O LYS A 17 64.979 1.124 18.133 1.00 0.00 O ATOM 232 CB LYS A 17 66.591 0.279 20.957 1.00 0.00 C ATOM 233 CG LYS A 17 66.410 0.402 22.488 1.00 0.00 C ATOM 234 CD LYS A 17 67.778 0.431 23.200 1.00 0.00 C ATOM 235 CE LYS A 17 67.599 0.524 24.723 1.00 0.00 C ATOM 236 NZ LYS A 17 68.939 0.537 25.372 1.00 0.00 N ATOM 0 H LYS A 17 65.247 -1.737 21.195 1.00 0.00 H new ATOM 0 HA LYS A 17 64.594 0.966 20.596 1.00 0.00 H new ATOM 0 HB2 LYS A 17 67.213 -0.585 20.725 1.00 0.00 H new ATOM 0 HB3 LYS A 17 67.109 1.157 20.573 1.00 0.00 H new ATOM 0 HG2 LYS A 17 65.854 1.310 22.721 1.00 0.00 H new ATOM 0 HG3 LYS A 17 65.820 -0.437 22.858 1.00 0.00 H new ATOM 0 HD2 LYS A 17 68.342 -0.467 22.950 1.00 0.00 H new ATOM 0 HD3 LYS A 17 68.360 1.282 22.845 1.00 0.00 H new ATOM 0 HE2 LYS A 17 67.047 1.428 24.982 1.00 0.00 H new ATOM 0 HE3 LYS A 17 67.014 -0.322 25.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 68.824 0.600 26.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 69.449 -0.337 25.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 69.481 1.358 25.033 1.00 0.00 H new ATOM 250 N HIS A 18 65.976 -0.892 18.227 1.00 0.00 N ATOM 251 CA HIS A 18 66.211 -0.993 16.778 1.00 0.00 C ATOM 252 C HIS A 18 64.966 -0.701 15.937 1.00 0.00 C ATOM 253 O HIS A 18 65.107 -0.300 14.783 1.00 0.00 O ATOM 254 CB HIS A 18 66.708 -2.408 16.401 1.00 0.00 C ATOM 255 CG HIS A 18 67.869 -2.370 15.419 1.00 0.00 C ATOM 256 ND1 HIS A 18 68.875 -3.314 15.468 1.00 0.00 N ATOM 257 CD2 HIS A 18 68.218 -1.497 14.433 1.00 0.00 C ATOM 258 CE1 HIS A 18 69.777 -2.980 14.533 1.00 0.00 C ATOM 259 NE2 HIS A 18 69.423 -1.868 13.861 1.00 0.00 N ATOM 0 H HIS A 18 66.309 -1.693 18.763 1.00 0.00 H new ATOM 0 HA HIS A 18 66.963 -0.236 16.557 1.00 0.00 H new ATOM 0 HB2 HIS A 18 67.016 -2.935 17.304 1.00 0.00 H new ATOM 0 HB3 HIS A 18 65.885 -2.976 15.966 1.00 0.00 H new ATOM 0 HD2 HIS A 18 67.636 -0.636 14.139 1.00 0.00 H new ATOM 0 HE1 HIS A 18 70.682 -3.538 14.341 1.00 0.00 H new ATOM 0 HE2 HIS A 18 69.927 -1.405 13.104 1.00 0.00 H new ATOM 266 N ILE A 19 63.775 -0.889 16.524 1.00 0.00 N ATOM 267 CA ILE A 19 62.506 -0.639 15.828 1.00 0.00 C ATOM 268 C ILE A 19 61.852 0.628 16.356 1.00 0.00 C ATOM 269 O ILE A 19 61.418 0.686 17.510 1.00 0.00 O ATOM 270 CB ILE A 19 61.532 -1.837 16.036 1.00 0.00 C ATOM 271 CG1 ILE A 19 62.160 -3.206 15.611 1.00 0.00 C ATOM 272 CG2 ILE A 19 60.172 -1.609 15.324 1.00 0.00 C ATOM 273 CD1 ILE A 19 62.713 -3.237 14.165 1.00 0.00 C ATOM 0 H ILE A 19 63.665 -1.215 17.484 1.00 0.00 H new ATOM 0 HA ILE A 19 62.719 -0.521 14.766 1.00 0.00 H new ATOM 0 HB ILE A 19 61.346 -1.888 17.109 1.00 0.00 H new ATOM 0 HG12 ILE A 19 62.968 -3.451 16.301 1.00 0.00 H new ATOM 0 HG13 ILE A 19 61.405 -3.985 15.715 1.00 0.00 H new ATOM 0 HG21 ILE A 19 59.523 -2.468 15.495 1.00 0.00 H new ATOM 0 HG22 ILE A 19 59.698 -0.712 15.723 1.00 0.00 H new ATOM 0 HG23 ILE A 19 60.338 -1.487 14.254 1.00 0.00 H new ATOM 0 HD11 ILE A 19 63.129 -4.223 13.956 1.00 0.00 H new ATOM 0 HD12 ILE A 19 61.907 -3.027 13.462 1.00 0.00 H new ATOM 0 HD13 ILE A 19 63.493 -2.484 14.058 1.00 0.00 H new ATOM 285 N CYS A 20 61.755 1.629 15.483 1.00 0.00 N ATOM 286 CA CYS A 20 61.115 2.888 15.847 1.00 0.00 C ATOM 287 C CYS A 20 59.600 2.668 15.876 1.00 0.00 C ATOM 288 O CYS A 20 59.088 1.806 15.170 1.00 0.00 O ATOM 289 CB CYS A 20 61.504 3.977 14.839 1.00 0.00 C ATOM 290 SG CYS A 20 60.562 5.485 15.173 1.00 0.00 S ATOM 0 H CYS A 20 62.109 1.592 14.527 1.00 0.00 H new ATOM 0 HA CYS A 20 61.445 3.218 16.832 1.00 0.00 H new ATOM 0 HB2 CYS A 20 62.572 4.182 14.906 1.00 0.00 H new ATOM 0 HB3 CYS A 20 61.308 3.632 13.824 1.00 0.00 H new ATOM 0 HG CYS A 20 61.318 6.523 14.970 1.00 0.00 H new ATOM 295 N ALA A 21 58.891 3.428 16.708 1.00 0.00 N ATOM 296 CA ALA A 21 57.441 3.281 16.830 1.00 0.00 C ATOM 297 C ALA A 21 56.718 3.915 15.645 1.00 0.00 C ATOM 298 O ALA A 21 55.526 3.667 15.445 1.00 0.00 O ATOM 299 CB ALA A 21 56.974 3.962 18.116 1.00 0.00 C ATOM 0 H ALA A 21 59.294 4.149 17.306 1.00 0.00 H new ATOM 0 HA ALA A 21 57.206 2.217 16.850 1.00 0.00 H new ATOM 0 HB1 ALA A 21 55.893 3.856 18.212 1.00 0.00 H new ATOM 0 HB2 ALA A 21 57.462 3.496 18.972 1.00 0.00 H new ATOM 0 HB3 ALA A 21 57.233 5.020 18.082 1.00 0.00 H new ATOM 305 N ILE A 22 57.460 4.754 14.904 1.00 0.00 N ATOM 306 CA ILE A 22 56.943 5.499 13.739 1.00 0.00 C ATOM 307 C ILE A 22 57.639 5.039 12.446 1.00 0.00 C ATOM 308 O ILE A 22 57.050 4.325 11.635 1.00 0.00 O ATOM 309 CB ILE A 22 57.177 7.028 13.972 1.00 0.00 C ATOM 310 CG1 ILE A 22 56.262 7.540 15.121 1.00 0.00 C ATOM 311 CG2 ILE A 22 56.861 7.860 12.695 1.00 0.00 C ATOM 312 CD1 ILE A 22 56.900 8.745 15.843 1.00 0.00 C ATOM 0 H ILE A 22 58.445 4.937 15.097 1.00 0.00 H new ATOM 0 HA ILE A 22 55.876 5.304 13.629 1.00 0.00 H new ATOM 0 HB ILE A 22 58.228 7.155 14.230 1.00 0.00 H new ATOM 0 HG12 ILE A 22 55.291 7.826 14.717 1.00 0.00 H new ATOM 0 HG13 ILE A 22 56.085 6.736 15.835 1.00 0.00 H new ATOM 0 HG21 ILE A 22 57.036 8.917 12.897 1.00 0.00 H new ATOM 0 HG22 ILE A 22 57.507 7.535 11.880 1.00 0.00 H new ATOM 0 HG23 ILE A 22 55.819 7.712 12.413 1.00 0.00 H new ATOM 0 HD11 ILE A 22 56.239 9.082 16.641 1.00 0.00 H new ATOM 0 HD12 ILE A 22 57.859 8.449 16.267 1.00 0.00 H new ATOM 0 HD13 ILE A 22 57.053 9.556 15.131 1.00 0.00 H new ATOM 324 N CYS A 23 58.868 5.512 12.234 1.00 0.00 N ATOM 325 CA CYS A 23 59.625 5.222 11.016 1.00 0.00 C ATOM 326 C CYS A 23 59.934 3.744 10.860 1.00 0.00 C ATOM 327 O CYS A 23 60.364 3.307 9.791 1.00 0.00 O ATOM 328 CB CYS A 23 60.937 6.001 11.040 1.00 0.00 C ATOM 329 SG CYS A 23 60.724 7.563 11.940 1.00 0.00 S ATOM 0 H CYS A 23 59.365 6.105 12.899 1.00 0.00 H new ATOM 0 HA CYS A 23 59.006 5.522 10.171 1.00 0.00 H new ATOM 0 HB2 CYS A 23 61.715 5.403 11.515 1.00 0.00 H new ATOM 0 HB3 CYS A 23 61.267 6.202 10.021 1.00 0.00 H new ATOM 0 HG CYS A 23 60.698 7.327 13.218 1.00 0.00 H new ATOM 334 N GLY A 24 59.708 2.991 11.925 1.00 0.00 N ATOM 335 CA GLY A 24 59.944 1.563 11.916 1.00 0.00 C ATOM 336 C GLY A 24 61.411 1.195 12.115 1.00 0.00 C ATOM 337 O GLY A 24 61.678 0.049 12.448 1.00 0.00 O ATOM 0 H GLY A 24 59.358 3.353 12.812 1.00 0.00 H new ATOM 0 HA2 GLY A 24 59.350 1.098 12.703 1.00 0.00 H new ATOM 0 HA3 GLY A 24 59.598 1.150 10.969 1.00 0.00 H new ATOM 341 N ASN A 25 62.368 2.132 11.904 1.00 0.00 N ATOM 342 CA ASN A 25 63.805 1.778 12.074 1.00 0.00 C ATOM 343 C ASN A 25 64.785 2.991 12.138 1.00 0.00 C ATOM 344 O ASN A 25 66.002 2.795 12.013 1.00 0.00 O ATOM 345 CB ASN A 25 64.219 0.799 10.935 1.00 0.00 C ATOM 346 CG ASN A 25 64.322 -0.628 11.475 1.00 0.00 C ATOM 347 OD1 ASN A 25 65.241 -0.939 12.235 1.00 0.00 O ATOM 348 ND2 ASN A 25 63.434 -1.515 11.125 1.00 0.00 N ATOM 0 H ASN A 25 62.188 3.097 11.628 1.00 0.00 H new ATOM 0 HA ASN A 25 63.891 1.307 13.053 1.00 0.00 H new ATOM 0 HB2 ASN A 25 63.487 0.838 10.128 1.00 0.00 H new ATOM 0 HB3 ASN A 25 65.176 1.105 10.512 1.00 0.00 H new ATOM 0 HD21 ASN A 25 63.499 -2.469 11.480 1.00 0.00 H new ATOM 0 HD22 ASN A 25 62.674 -1.255 10.496 1.00 0.00 H new ATOM 355 N ASN A 26 64.286 4.212 12.412 1.00 0.00 N ATOM 356 CA ASN A 26 65.187 5.402 12.538 1.00 0.00 C ATOM 357 C ASN A 26 65.593 5.642 13.999 1.00 0.00 C ATOM 358 O ASN A 26 66.258 6.631 14.316 1.00 0.00 O ATOM 359 CB ASN A 26 64.539 6.656 11.952 1.00 0.00 C ATOM 360 CG ASN A 26 64.396 6.497 10.437 1.00 0.00 C ATOM 361 OD1 ASN A 26 63.792 5.542 9.957 1.00 0.00 O ATOM 362 ND2 ASN A 26 64.918 7.403 9.654 1.00 0.00 N ATOM 0 H ASN A 26 63.295 4.411 12.549 1.00 0.00 H new ATOM 0 HA ASN A 26 66.088 5.186 11.965 1.00 0.00 H new ATOM 0 HB2 ASN A 26 63.561 6.818 12.405 1.00 0.00 H new ATOM 0 HB3 ASN A 26 65.146 7.532 12.181 1.00 0.00 H new ATOM 0 HD21 ASN A 26 64.824 7.318 8.642 1.00 0.00 H new ATOM 0 HD22 ASN A 26 65.419 8.196 10.055 1.00 0.00 H new ATOM 369 N ALA A 27 65.201 4.712 14.869 1.00 0.00 N ATOM 370 CA ALA A 27 65.524 4.790 16.295 1.00 0.00 C ATOM 371 C ALA A 27 66.957 4.304 16.510 1.00 0.00 C ATOM 372 O ALA A 27 67.207 3.307 17.188 1.00 0.00 O ATOM 373 CB ALA A 27 64.514 3.953 17.102 1.00 0.00 C ATOM 0 H ALA A 27 64.656 3.890 14.610 1.00 0.00 H new ATOM 0 HA ALA A 27 65.455 5.821 16.643 1.00 0.00 H new ATOM 0 HB1 ALA A 27 64.757 4.013 18.163 1.00 0.00 H new ATOM 0 HB2 ALA A 27 63.508 4.339 16.938 1.00 0.00 H new ATOM 0 HB3 ALA A 27 64.561 2.914 16.777 1.00 0.00 H new ATOM 379 N GLU A 28 67.904 5.048 15.935 1.00 0.00 N ATOM 380 CA GLU A 28 69.336 4.736 16.068 1.00 0.00 C ATOM 381 C GLU A 28 70.204 5.837 15.449 1.00 0.00 C ATOM 382 O GLU A 28 71.424 5.831 15.639 1.00 0.00 O ATOM 383 CB GLU A 28 69.713 3.384 15.420 1.00 0.00 C ATOM 384 CG GLU A 28 69.045 3.182 14.054 1.00 0.00 C ATOM 385 CD GLU A 28 69.690 2.001 13.337 1.00 0.00 C ATOM 386 OE1 GLU A 28 69.676 0.912 13.886 1.00 0.00 O ATOM 387 OE2 GLU A 28 70.141 2.195 12.223 1.00 0.00 O ATOM 0 H GLU A 28 67.708 5.874 15.370 1.00 0.00 H new ATOM 0 HA GLU A 28 69.527 4.670 17.139 1.00 0.00 H new ATOM 0 HB2 GLU A 28 70.795 3.330 15.303 1.00 0.00 H new ATOM 0 HB3 GLU A 28 69.423 2.572 16.087 1.00 0.00 H new ATOM 0 HG2 GLU A 28 67.978 3.003 14.183 1.00 0.00 H new ATOM 0 HG3 GLU A 28 69.146 4.085 13.452 1.00 0.00 H new ATOM 394 N ASP A 29 69.576 6.757 14.688 1.00 0.00 N ATOM 395 CA ASP A 29 70.316 7.841 14.017 1.00 0.00 C ATOM 396 C ASP A 29 69.464 9.127 13.911 1.00 0.00 C ATOM 397 O ASP A 29 68.814 9.514 14.882 1.00 0.00 O ATOM 398 CB ASP A 29 70.780 7.341 12.627 1.00 0.00 C ATOM 399 CG ASP A 29 71.937 8.190 12.080 1.00 0.00 C ATOM 400 OD1 ASP A 29 72.145 9.283 12.581 1.00 0.00 O ATOM 401 OD2 ASP A 29 72.626 7.700 11.201 1.00 0.00 O ATOM 0 H ASP A 29 68.569 6.770 14.525 1.00 0.00 H new ATOM 0 HA ASP A 29 71.191 8.104 14.611 1.00 0.00 H new ATOM 0 HB2 ASP A 29 71.094 6.300 12.700 1.00 0.00 H new ATOM 0 HB3 ASP A 29 69.943 7.373 11.930 1.00 0.00 H new ATOM 406 N TYR A 30 69.490 9.795 12.746 1.00 0.00 N ATOM 407 CA TYR A 30 68.747 11.032 12.549 1.00 0.00 C ATOM 408 C TYR A 30 67.258 10.803 12.752 1.00 0.00 C ATOM 409 O TYR A 30 66.698 9.850 12.205 1.00 0.00 O ATOM 410 CB TYR A 30 68.993 11.549 11.128 1.00 0.00 C ATOM 411 CG TYR A 30 70.488 11.832 10.934 1.00 0.00 C ATOM 412 CD1 TYR A 30 71.023 13.030 11.418 1.00 0.00 C ATOM 413 CD2 TYR A 30 71.312 10.912 10.276 1.00 0.00 C ATOM 414 CE1 TYR A 30 72.383 13.310 11.243 1.00 0.00 C ATOM 415 CE2 TYR A 30 72.674 11.191 10.102 1.00 0.00 C ATOM 416 CZ TYR A 30 73.210 12.390 10.586 1.00 0.00 C ATOM 417 OH TYR A 30 74.553 12.660 10.412 1.00 0.00 O ATOM 0 H TYR A 30 70.021 9.491 11.930 1.00 0.00 H new ATOM 0 HA TYR A 30 69.089 11.766 13.279 1.00 0.00 H new ATOM 0 HB2 TYR A 30 68.654 10.813 10.399 1.00 0.00 H new ATOM 0 HB3 TYR A 30 68.415 12.457 10.956 1.00 0.00 H new ATOM 0 HD1 TYR A 30 70.387 13.739 11.927 1.00 0.00 H new ATOM 0 HD2 TYR A 30 70.898 9.987 9.902 1.00 0.00 H new ATOM 0 HE1 TYR A 30 72.795 14.236 11.615 1.00 0.00 H new ATOM 0 HE2 TYR A 30 73.310 10.481 9.594 1.00 0.00 H new ATOM 0 HH TYR A 30 74.978 11.915 9.938 1.00 0.00 H new ATOM 427 N LYS A 31 66.643 11.693 13.547 1.00 0.00 N ATOM 428 CA LYS A 31 65.214 11.629 13.863 1.00 0.00 C ATOM 429 C LYS A 31 64.450 12.615 12.975 1.00 0.00 C ATOM 430 O LYS A 31 63.559 13.330 13.431 1.00 0.00 O ATOM 431 CB LYS A 31 64.997 11.963 15.364 1.00 0.00 C ATOM 432 CG LYS A 31 65.673 10.897 16.276 1.00 0.00 C ATOM 433 CD LYS A 31 65.451 11.231 17.777 1.00 0.00 C ATOM 434 CE LYS A 31 66.123 10.179 18.685 1.00 0.00 C ATOM 435 NZ LYS A 31 65.879 10.539 20.111 1.00 0.00 N ATOM 0 H LYS A 31 67.126 12.476 13.987 1.00 0.00 H new ATOM 0 HA LYS A 31 64.839 10.623 13.673 1.00 0.00 H new ATOM 0 HB2 LYS A 31 65.408 12.948 15.584 1.00 0.00 H new ATOM 0 HB3 LYS A 31 63.929 12.007 15.580 1.00 0.00 H new ATOM 0 HG2 LYS A 31 65.264 9.911 16.054 1.00 0.00 H new ATOM 0 HG3 LYS A 31 66.741 10.855 16.063 1.00 0.00 H new ATOM 0 HD2 LYS A 31 65.857 12.218 17.997 1.00 0.00 H new ATOM 0 HD3 LYS A 31 64.383 11.271 17.990 1.00 0.00 H new ATOM 0 HE2 LYS A 31 65.722 9.188 18.473 1.00 0.00 H new ATOM 0 HE3 LYS A 31 67.194 10.139 18.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 66.329 9.834 20.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 66.282 11.478 20.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 64.855 10.557 20.294 1.00 0.00 H new ATOM 449 N HIS A 32 64.821 12.643 11.694 1.00 0.00 N ATOM 450 CA HIS A 32 64.171 13.537 10.730 1.00 0.00 C ATOM 451 C HIS A 32 62.839 12.968 10.261 1.00 0.00 C ATOM 452 O HIS A 32 61.897 13.718 9.997 1.00 0.00 O ATOM 453 CB HIS A 32 65.071 13.749 9.516 1.00 0.00 C ATOM 454 CG HIS A 32 65.899 14.988 9.712 1.00 0.00 C ATOM 455 ND1 HIS A 32 65.836 16.060 8.838 1.00 0.00 N ATOM 456 CD2 HIS A 32 66.816 15.343 10.674 1.00 0.00 C ATOM 457 CE1 HIS A 32 66.689 17.001 9.283 1.00 0.00 C ATOM 458 NE2 HIS A 32 67.313 16.617 10.399 1.00 0.00 N ATOM 0 H HIS A 32 65.562 12.063 11.301 1.00 0.00 H new ATOM 0 HA HIS A 32 63.993 14.488 11.233 1.00 0.00 H new ATOM 0 HB2 HIS A 32 65.720 12.884 9.376 1.00 0.00 H new ATOM 0 HB3 HIS A 32 64.466 13.843 8.614 1.00 0.00 H new ATOM 0 HD2 HIS A 32 67.107 14.729 11.514 1.00 0.00 H new ATOM 0 HE1 HIS A 32 66.849 17.952 8.796 1.00 0.00 H new ATOM 0 HE2 HIS A 32 68.004 17.142 10.935 1.00 0.00 H new ATOM 466 N THR A 33 62.783 11.644 10.145 1.00 0.00 N ATOM 467 CA THR A 33 61.578 10.961 9.682 1.00 0.00 C ATOM 468 C THR A 33 60.555 10.850 10.804 1.00 0.00 C ATOM 469 O THR A 33 59.395 10.522 10.563 1.00 0.00 O ATOM 470 CB THR A 33 61.934 9.551 9.202 1.00 0.00 C ATOM 471 OG1 THR A 33 62.763 8.934 10.173 1.00 0.00 O ATOM 472 CG2 THR A 33 62.671 9.603 7.858 1.00 0.00 C ATOM 0 H THR A 33 63.560 11.021 10.366 1.00 0.00 H new ATOM 0 HA THR A 33 61.152 11.542 8.864 1.00 0.00 H new ATOM 0 HB THR A 33 61.016 8.978 9.068 1.00 0.00 H new ATOM 0 HG1 THR A 33 62.250 8.253 10.656 1.00 0.00 H new ATOM 0 HG21 THR A 33 62.914 8.590 7.537 1.00 0.00 H new ATOM 0 HG22 THR A 33 62.034 10.077 7.112 1.00 0.00 H new ATOM 0 HG23 THR A 33 63.590 10.178 7.969 1.00 0.00 H new ATOM 480 N ASP A 34 60.991 11.110 12.030 1.00 0.00 N ATOM 481 CA ASP A 34 60.084 11.014 13.173 1.00 0.00 C ATOM 482 C ASP A 34 58.999 12.076 13.074 1.00 0.00 C ATOM 483 O ASP A 34 57.858 11.846 13.475 1.00 0.00 O ATOM 484 CB ASP A 34 60.854 11.180 14.483 1.00 0.00 C ATOM 485 CG ASP A 34 61.497 9.853 14.885 1.00 0.00 C ATOM 486 OD1 ASP A 34 60.768 8.935 15.206 1.00 0.00 O ATOM 487 OD2 ASP A 34 62.711 9.777 14.862 1.00 0.00 O ATOM 0 H ASP A 34 61.946 11.384 12.259 1.00 0.00 H new ATOM 0 HA ASP A 34 59.620 10.028 13.161 1.00 0.00 H new ATOM 0 HB2 ASP A 34 61.622 11.945 14.368 1.00 0.00 H new ATOM 0 HB3 ASP A 34 60.180 11.520 15.270 1.00 0.00 H new ATOM 492 N MET A 35 59.370 13.232 12.535 1.00 0.00 N ATOM 493 CA MET A 35 58.433 14.343 12.378 1.00 0.00 C ATOM 494 C MET A 35 57.483 14.073 11.215 1.00 0.00 C ATOM 495 O MET A 35 57.867 13.467 10.215 1.00 0.00 O ATOM 496 CB MET A 35 59.198 15.650 12.117 1.00 0.00 C ATOM 497 CG MET A 35 59.870 16.160 13.406 1.00 0.00 C ATOM 498 SD MET A 35 58.669 17.066 14.430 1.00 0.00 S ATOM 499 CE MET A 35 59.008 18.750 13.845 1.00 0.00 C ATOM 0 H MET A 35 60.313 13.426 12.199 1.00 0.00 H new ATOM 0 HA MET A 35 57.857 14.439 13.298 1.00 0.00 H new ATOM 0 HB2 MET A 35 59.953 15.487 11.348 1.00 0.00 H new ATOM 0 HB3 MET A 35 58.513 16.407 11.735 1.00 0.00 H new ATOM 0 HG2 MET A 35 60.277 15.320 13.969 1.00 0.00 H new ATOM 0 HG3 MET A 35 60.707 16.811 13.154 1.00 0.00 H new ATOM 0 HE1 MET A 35 58.359 19.454 14.366 1.00 0.00 H new ATOM 0 HE2 MET A 35 60.050 19.002 14.044 1.00 0.00 H new ATOM 0 HE3 MET A 35 58.819 18.808 12.773 1.00 0.00 H new ATOM 509 N ASP A 36 56.241 14.521 11.359 1.00 0.00 N ATOM 510 CA ASP A 36 55.239 14.319 10.318 1.00 0.00 C ATOM 511 C ASP A 36 55.572 15.149 9.084 1.00 0.00 C ATOM 512 O ASP A 36 56.023 16.290 9.213 1.00 0.00 O ATOM 513 CB ASP A 36 53.856 14.715 10.846 1.00 0.00 C ATOM 514 CG ASP A 36 53.498 13.869 12.066 1.00 0.00 C ATOM 515 OD1 ASP A 36 53.503 12.654 11.948 1.00 0.00 O ATOM 516 OD2 ASP A 36 53.240 14.456 13.103 1.00 0.00 O ATOM 0 H ASP A 36 55.905 15.023 12.181 1.00 0.00 H new ATOM 0 HA ASP A 36 55.236 13.265 10.040 1.00 0.00 H new ATOM 0 HB2 ASP A 36 53.849 15.772 11.112 1.00 0.00 H new ATOM 0 HB3 ASP A 36 53.107 14.577 10.066 1.00 0.00 H new ATOM 521 N LEU A 37 55.340 14.548 7.905 1.00 0.00 N ATOM 522 CA LEU A 37 55.597 15.186 6.601 1.00 0.00 C ATOM 523 C LEU A 37 54.326 15.134 5.755 1.00 0.00 C ATOM 524 O LEU A 37 53.546 14.186 5.849 1.00 0.00 O ATOM 525 CB LEU A 37 56.737 14.449 5.852 1.00 0.00 C ATOM 526 CG LEU A 37 58.084 14.448 6.658 1.00 0.00 C ATOM 527 CD1 LEU A 37 59.155 13.620 5.924 1.00 0.00 C ATOM 528 CD2 LEU A 37 58.656 15.869 6.878 1.00 0.00 C ATOM 0 H LEU A 37 54.967 13.602 7.828 1.00 0.00 H new ATOM 0 HA LEU A 37 55.895 16.221 6.768 1.00 0.00 H new ATOM 0 HB2 LEU A 37 56.433 13.420 5.657 1.00 0.00 H new ATOM 0 HB3 LEU A 37 56.897 14.923 4.884 1.00 0.00 H new ATOM 0 HG LEU A 37 57.847 14.012 7.628 1.00 0.00 H new ATOM 0 HD11 LEU A 37 60.081 13.632 6.499 1.00 0.00 H new ATOM 0 HD12 LEU A 37 58.809 12.592 5.815 1.00 0.00 H new ATOM 0 HD13 LEU A 37 59.334 14.049 4.938 1.00 0.00 H new ATOM 0 HD21 LEU A 37 59.587 15.803 7.441 1.00 0.00 H new ATOM 0 HD22 LEU A 37 58.848 16.338 5.913 1.00 0.00 H new ATOM 0 HD23 LEU A 37 57.937 16.469 7.436 1.00 0.00 H new ATOM 540 N THR A 38 54.135 16.172 4.938 1.00 0.00 N ATOM 541 CA THR A 38 52.959 16.279 4.071 1.00 0.00 C ATOM 542 C THR A 38 53.135 15.423 2.819 1.00 0.00 C ATOM 543 O THR A 38 52.271 15.421 1.939 1.00 0.00 O ATOM 544 CB THR A 38 52.747 17.742 3.654 1.00 0.00 C ATOM 545 OG1 THR A 38 53.654 18.063 2.609 1.00 0.00 O ATOM 546 CG2 THR A 38 52.992 18.680 4.844 1.00 0.00 C ATOM 0 H THR A 38 54.784 16.955 4.858 1.00 0.00 H new ATOM 0 HA THR A 38 52.091 15.924 4.627 1.00 0.00 H new ATOM 0 HB THR A 38 51.720 17.869 3.313 1.00 0.00 H new ATOM 0 HG1 THR A 38 53.523 18.995 2.337 1.00 0.00 H new ATOM 0 HG21 THR A 38 52.838 19.713 4.531 1.00 0.00 H new ATOM 0 HG22 THR A 38 52.297 18.437 5.648 1.00 0.00 H new ATOM 0 HG23 THR A 38 54.015 18.558 5.199 1.00 0.00 H new ATOM 554 N TYR A 39 54.264 14.706 2.759 1.00 0.00 N ATOM 555 CA TYR A 39 54.580 13.832 1.622 1.00 0.00 C ATOM 556 C TYR A 39 55.472 12.684 2.091 1.00 0.00 C ATOM 557 O TYR A 39 56.125 12.801 3.130 1.00 0.00 O ATOM 558 CB TYR A 39 55.290 14.634 0.524 1.00 0.00 C ATOM 559 CG TYR A 39 56.677 15.075 1.012 1.00 0.00 C ATOM 560 CD1 TYR A 39 56.793 16.203 1.829 1.00 0.00 C ATOM 561 CD2 TYR A 39 57.821 14.351 0.651 1.00 0.00 C ATOM 562 CE1 TYR A 39 58.052 16.611 2.282 1.00 0.00 C ATOM 563 CE2 TYR A 39 59.078 14.759 1.106 1.00 0.00 C ATOM 564 CZ TYR A 39 59.195 15.887 1.923 1.00 0.00 C ATOM 565 OH TYR A 39 60.434 16.291 2.372 1.00 0.00 O ATOM 0 H TYR A 39 54.977 14.714 3.488 1.00 0.00 H new ATOM 0 HA TYR A 39 53.655 13.424 1.215 1.00 0.00 H new ATOM 0 HB2 TYR A 39 55.388 14.027 -0.376 1.00 0.00 H new ATOM 0 HB3 TYR A 39 54.695 15.507 0.257 1.00 0.00 H new ATOM 0 HD1 TYR A 39 55.911 16.759 2.110 1.00 0.00 H new ATOM 0 HD2 TYR A 39 57.732 13.478 0.021 1.00 0.00 H new ATOM 0 HE1 TYR A 39 58.142 17.485 2.909 1.00 0.00 H new ATOM 0 HE2 TYR A 39 59.960 14.202 0.826 1.00 0.00 H new ATOM 0 HH TYR A 39 61.120 15.679 2.033 1.00 0.00 H new ATOM 575 N THR A 40 55.476 11.588 1.313 1.00 0.00 N ATOM 576 CA THR A 40 56.275 10.389 1.624 1.00 0.00 C ATOM 577 C THR A 40 56.892 9.825 0.351 1.00 0.00 C ATOM 578 O THR A 40 56.450 10.133 -0.756 1.00 0.00 O ATOM 579 CB THR A 40 55.392 9.311 2.277 1.00 0.00 C ATOM 580 OG1 THR A 40 54.482 8.807 1.311 1.00 0.00 O ATOM 581 CG2 THR A 40 54.598 9.888 3.460 1.00 0.00 C ATOM 0 H THR A 40 54.929 11.508 0.456 1.00 0.00 H new ATOM 0 HA THR A 40 57.066 10.676 2.317 1.00 0.00 H new ATOM 0 HB THR A 40 56.037 8.514 2.647 1.00 0.00 H new ATOM 0 HG1 THR A 40 53.918 8.118 1.721 1.00 0.00 H new ATOM 0 HG21 THR A 40 53.983 9.104 3.902 1.00 0.00 H new ATOM 0 HG22 THR A 40 55.290 10.273 4.209 1.00 0.00 H new ATOM 0 HG23 THR A 40 53.958 10.697 3.108 1.00 0.00 H new ATOM 589 N ASP A 41 57.919 8.999 0.520 1.00 0.00 N ATOM 590 CA ASP A 41 58.604 8.393 -0.617 1.00 0.00 C ATOM 591 C ASP A 41 57.669 7.434 -1.353 1.00 0.00 C ATOM 592 O ASP A 41 56.934 6.668 -0.733 1.00 0.00 O ATOM 593 CB ASP A 41 59.845 7.636 -0.129 1.00 0.00 C ATOM 594 CG ASP A 41 60.840 7.440 -1.274 1.00 0.00 C ATOM 595 OD1 ASP A 41 60.399 7.213 -2.386 1.00 0.00 O ATOM 596 OD2 ASP A 41 62.030 7.530 -1.015 1.00 0.00 O ATOM 0 H ASP A 41 58.295 8.734 1.430 1.00 0.00 H new ATOM 0 HA ASP A 41 58.908 9.182 -1.305 1.00 0.00 H new ATOM 0 HB2 ASP A 41 60.319 8.189 0.682 1.00 0.00 H new ATOM 0 HB3 ASP A 41 59.551 6.667 0.275 1.00 0.00 H new ATOM 601 N ARG A 42 57.711 7.484 -2.682 1.00 0.00 N ATOM 602 CA ARG A 42 56.871 6.617 -3.500 1.00 0.00 C ATOM 603 C ARG A 42 57.254 5.155 -3.283 1.00 0.00 C ATOM 604 O ARG A 42 56.384 4.283 -3.225 1.00 0.00 O ATOM 605 CB ARG A 42 57.033 6.975 -4.990 1.00 0.00 C ATOM 606 CG ARG A 42 56.385 8.347 -5.305 1.00 0.00 C ATOM 607 CD ARG A 42 56.708 8.789 -6.745 1.00 0.00 C ATOM 608 NE ARG A 42 58.125 9.107 -6.872 1.00 0.00 N ATOM 609 CZ ARG A 42 58.652 9.483 -8.029 1.00 0.00 C ATOM 610 NH1 ARG A 42 57.893 9.614 -9.082 1.00 0.00 N ATOM 611 NH2 ARG A 42 59.931 9.726 -8.117 1.00 0.00 N ATOM 0 H ARG A 42 58.315 8.112 -3.212 1.00 0.00 H new ATOM 0 HA ARG A 42 55.832 6.763 -3.206 1.00 0.00 H new ATOM 0 HB2 ARG A 42 58.092 7.001 -5.248 1.00 0.00 H new ATOM 0 HB3 ARG A 42 56.573 6.202 -5.606 1.00 0.00 H new ATOM 0 HG2 ARG A 42 55.305 8.282 -5.174 1.00 0.00 H new ATOM 0 HG3 ARG A 42 56.748 9.095 -4.600 1.00 0.00 H new ATOM 0 HD2 ARG A 42 56.442 7.996 -7.444 1.00 0.00 H new ATOM 0 HD3 ARG A 42 56.108 9.660 -7.008 1.00 0.00 H new ATOM 0 HE ARG A 42 58.726 9.039 -6.051 1.00 0.00 H new ATOM 0 HH11 ARG A 42 56.892 9.427 -9.016 1.00 0.00 H new ATOM 0 HH12 ARG A 42 58.300 9.903 -9.971 1.00 0.00 H new ATOM 0 HH21 ARG A 42 60.527 9.627 -7.295 1.00 0.00 H new ATOM 0 HH22 ARG A 42 60.335 10.015 -9.008 1.00 0.00 H new ATOM 625 N ASP A 43 58.563 4.903 -3.159 1.00 0.00 N ATOM 626 CA ASP A 43 59.073 3.546 -2.944 1.00 0.00 C ATOM 627 C ASP A 43 58.930 3.145 -1.479 1.00 0.00 C ATOM 628 O ASP A 43 59.659 3.636 -0.616 1.00 0.00 O ATOM 629 CB ASP A 43 60.551 3.477 -3.345 1.00 0.00 C ATOM 630 CG ASP A 43 60.706 3.730 -4.844 1.00 0.00 C ATOM 631 OD1 ASP A 43 60.124 2.982 -5.613 1.00 0.00 O ATOM 632 OD2 ASP A 43 61.394 4.674 -5.194 1.00 0.00 O ATOM 0 H ASP A 43 59.286 5.621 -3.204 1.00 0.00 H new ATOM 0 HA ASP A 43 58.492 2.858 -3.558 1.00 0.00 H new ATOM 0 HB2 ASP A 43 61.122 4.216 -2.784 1.00 0.00 H new ATOM 0 HB3 ASP A 43 60.959 2.499 -3.090 1.00 0.00 H new ATOM 637 N TYR A 44 57.985 2.252 -1.209 1.00 0.00 N ATOM 638 CA TYR A 44 57.748 1.788 0.156 1.00 0.00 C ATOM 639 C TYR A 44 58.975 1.066 0.702 1.00 0.00 C ATOM 640 O TYR A 44 59.396 1.309 1.834 1.00 0.00 O ATOM 641 CB TYR A 44 56.547 0.839 0.181 1.00 0.00 C ATOM 642 CG TYR A 44 55.295 1.586 -0.292 1.00 0.00 C ATOM 643 CD1 TYR A 44 54.977 1.621 -1.658 1.00 0.00 C ATOM 644 CD2 TYR A 44 54.465 2.233 0.633 1.00 0.00 C ATOM 645 CE1 TYR A 44 53.836 2.301 -2.092 1.00 0.00 C ATOM 646 CE2 TYR A 44 53.321 2.914 0.197 1.00 0.00 C ATOM 647 CZ TYR A 44 53.005 2.949 -1.166 1.00 0.00 C ATOM 648 OH TYR A 44 51.879 3.618 -1.597 1.00 0.00 O ATOM 0 H TYR A 44 57.373 1.836 -1.911 1.00 0.00 H new ATOM 0 HA TYR A 44 57.544 2.656 0.783 1.00 0.00 H new ATOM 0 HB2 TYR A 44 56.736 -0.020 -0.463 1.00 0.00 H new ATOM 0 HB3 TYR A 44 56.395 0.455 1.190 1.00 0.00 H new ATOM 0 HD1 TYR A 44 55.614 1.123 -2.374 1.00 0.00 H new ATOM 0 HD2 TYR A 44 54.708 2.207 1.685 1.00 0.00 H new ATOM 0 HE1 TYR A 44 53.593 2.328 -3.144 1.00 0.00 H new ATOM 0 HE2 TYR A 44 52.683 3.412 0.912 1.00 0.00 H new ATOM 0 HH TYR A 44 51.416 4.009 -0.827 1.00 0.00 H new ATOM 658 N LYS A 45 59.537 0.173 -0.113 1.00 0.00 N ATOM 659 CA LYS A 45 60.714 -0.597 0.287 1.00 0.00 C ATOM 660 C LYS A 45 61.957 0.289 0.272 1.00 0.00 C ATOM 661 O LYS A 45 62.116 1.136 -0.608 1.00 0.00 O ATOM 662 CB LYS A 45 60.928 -1.786 -0.674 1.00 0.00 C ATOM 663 CG LYS A 45 59.777 -2.824 -0.549 1.00 0.00 C ATOM 664 CD LYS A 45 59.976 -3.995 -1.552 1.00 0.00 C ATOM 665 CE LYS A 45 58.851 -5.042 -1.410 1.00 0.00 C ATOM 666 NZ LYS A 45 59.077 -6.142 -2.393 1.00 0.00 N ATOM 0 H LYS A 45 59.197 -0.034 -1.052 1.00 0.00 H new ATOM 0 HA LYS A 45 60.549 -0.972 1.297 1.00 0.00 H new ATOM 0 HB2 LYS A 45 60.983 -1.422 -1.700 1.00 0.00 H new ATOM 0 HB3 LYS A 45 61.881 -2.267 -0.455 1.00 0.00 H new ATOM 0 HG2 LYS A 45 59.742 -3.213 0.469 1.00 0.00 H new ATOM 0 HG3 LYS A 45 58.820 -2.337 -0.737 1.00 0.00 H new ATOM 0 HD2 LYS A 45 59.991 -3.607 -2.571 1.00 0.00 H new ATOM 0 HD3 LYS A 45 60.942 -4.468 -1.377 1.00 0.00 H new ATOM 0 HE2 LYS A 45 58.836 -5.442 -0.396 1.00 0.00 H new ATOM 0 HE3 LYS A 45 57.881 -4.577 -1.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 58.321 -6.850 -2.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 59.071 -5.752 -3.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 59.996 -6.591 -2.206 1.00 0.00 H new ATOM 680 N ASN A 46 62.830 0.080 1.255 1.00 0.00 N ATOM 681 CA ASN A 46 64.063 0.854 1.364 1.00 0.00 C ATOM 682 C ASN A 46 65.067 0.410 0.306 1.00 0.00 C ATOM 683 O ASN A 46 65.074 -0.751 -0.105 1.00 0.00 O ATOM 684 CB ASN A 46 64.669 0.663 2.755 1.00 0.00 C ATOM 685 CG ASN A 46 63.723 1.211 3.817 1.00 0.00 C ATOM 686 OD1 ASN A 46 63.381 2.394 3.798 1.00 0.00 O ATOM 687 ND2 ASN A 46 63.276 0.415 4.752 1.00 0.00 N ATOM 0 H ASN A 46 62.706 -0.619 1.987 1.00 0.00 H new ATOM 0 HA ASN A 46 63.829 1.907 1.207 1.00 0.00 H new ATOM 0 HB2 ASN A 46 64.858 -0.395 2.936 1.00 0.00 H new ATOM 0 HB3 ASN A 46 65.630 1.173 2.815 1.00 0.00 H new ATOM 0 HD21 ASN A 46 62.643 0.773 5.467 1.00 0.00 H new ATOM 0 HD22 ASN A 46 63.560 -0.565 4.767 1.00 0.00 H new ATOM 694 N CYS A 47 65.915 1.342 -0.126 1.00 0.00 N ATOM 695 CA CYS A 47 66.927 1.039 -1.136 1.00 0.00 C ATOM 696 C CYS A 47 68.042 0.191 -0.533 1.00 0.00 C ATOM 697 O CYS A 47 68.686 0.597 0.435 1.00 0.00 O ATOM 698 CB CYS A 47 67.518 2.341 -1.683 1.00 0.00 C ATOM 699 SG CYS A 47 69.037 1.974 -2.597 1.00 0.00 S ATOM 0 H CYS A 47 65.922 2.307 0.205 1.00 0.00 H new ATOM 0 HA CYS A 47 66.455 0.482 -1.946 1.00 0.00 H new ATOM 0 HB2 CYS A 47 66.798 2.834 -2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 47 67.730 3.029 -0.865 1.00 0.00 H new ATOM 0 HG CYS A 47 69.540 3.078 -3.064 1.00 0.00 H new ATOM 705 N GLU A 48 68.256 -0.989 -1.117 1.00 0.00 N ATOM 706 CA GLU A 48 69.290 -1.913 -0.643 1.00 0.00 C ATOM 707 C GLU A 48 70.666 -1.439 -1.105 1.00 0.00 C ATOM 708 O GLU A 48 71.076 -1.702 -2.237 1.00 0.00 O ATOM 709 CB GLU A 48 69.029 -3.326 -1.202 1.00 0.00 C ATOM 710 CG GLU A 48 67.729 -3.926 -0.620 1.00 0.00 C ATOM 711 CD GLU A 48 67.420 -5.277 -1.269 1.00 0.00 C ATOM 712 OE1 GLU A 48 68.265 -5.784 -1.991 1.00 0.00 O ATOM 713 OE2 GLU A 48 66.339 -5.784 -1.023 1.00 0.00 O ATOM 0 H GLU A 48 67.727 -1.329 -1.920 1.00 0.00 H new ATOM 0 HA GLU A 48 69.261 -1.940 0.446 1.00 0.00 H new ATOM 0 HB2 GLU A 48 68.958 -3.283 -2.289 1.00 0.00 H new ATOM 0 HB3 GLU A 48 69.871 -3.976 -0.963 1.00 0.00 H new ATOM 0 HG2 GLU A 48 67.830 -4.049 0.458 1.00 0.00 H new ATOM 0 HG3 GLU A 48 66.899 -3.239 -0.786 1.00 0.00 H new ATOM 720 N SER A 49 71.377 -0.740 -0.229 1.00 0.00 N ATOM 721 CA SER A 49 72.703 -0.238 -0.566 1.00 0.00 C ATOM 722 C SER A 49 73.674 -1.387 -0.808 1.00 0.00 C ATOM 723 O SER A 49 74.443 -1.356 -1.773 1.00 0.00 O ATOM 724 CB SER A 49 73.222 0.644 0.565 1.00 0.00 C ATOM 725 OG SER A 49 73.232 -0.102 1.774 1.00 0.00 O ATOM 0 H SER A 49 71.061 -0.509 0.713 1.00 0.00 H new ATOM 0 HA SER A 49 72.627 0.348 -1.482 1.00 0.00 H new ATOM 0 HB2 SER A 49 74.227 0.998 0.334 1.00 0.00 H new ATOM 0 HB3 SER A 49 72.590 1.526 0.673 1.00 0.00 H new ATOM 0 HG SER A 49 73.441 0.493 2.524 1.00 0.00 H new ATOM 731 N TYR A 50 73.622 -2.393 0.079 1.00 0.00 N ATOM 732 CA TYR A 50 74.484 -3.583 -0.008 1.00 0.00 C ATOM 733 C TYR A 50 73.730 -4.799 0.523 1.00 0.00 C ATOM 734 O TYR A 50 72.866 -4.667 1.389 1.00 0.00 O ATOM 735 CB TYR A 50 75.766 -3.384 0.815 1.00 0.00 C ATOM 736 CG TYR A 50 76.586 -2.216 0.246 1.00 0.00 C ATOM 737 CD1 TYR A 50 77.459 -2.442 -0.827 1.00 0.00 C ATOM 738 CD2 TYR A 50 76.463 -0.931 0.790 1.00 0.00 C ATOM 739 CE1 TYR A 50 78.204 -1.383 -1.356 1.00 0.00 C ATOM 740 CE2 TYR A 50 77.209 0.128 0.256 1.00 0.00 C ATOM 741 CZ TYR A 50 78.081 -0.097 -0.816 1.00 0.00 C ATOM 742 OH TYR A 50 78.818 0.947 -1.336 1.00 0.00 O ATOM 0 H TYR A 50 72.984 -2.405 0.874 1.00 0.00 H new ATOM 0 HA TYR A 50 74.756 -3.739 -1.052 1.00 0.00 H new ATOM 0 HB2 TYR A 50 75.511 -3.186 1.856 1.00 0.00 H new ATOM 0 HB3 TYR A 50 76.361 -4.297 0.801 1.00 0.00 H new ATOM 0 HD1 TYR A 50 77.556 -3.433 -1.245 1.00 0.00 H new ATOM 0 HD2 TYR A 50 75.794 -0.757 1.620 1.00 0.00 H new ATOM 0 HE1 TYR A 50 78.876 -1.558 -2.183 1.00 0.00 H new ATOM 0 HE2 TYR A 50 77.111 1.120 0.672 1.00 0.00 H new ATOM 0 HH TYR A 50 78.611 1.770 -0.845 1.00 0.00 H new ATOM 752 N HIS A 51 74.066 -5.975 -0.005 1.00 0.00 N ATOM 753 CA HIS A 51 73.420 -7.225 0.407 1.00 0.00 C ATOM 754 C HIS A 51 73.993 -7.732 1.737 1.00 0.00 C ATOM 755 O HIS A 51 74.298 -8.919 1.875 1.00 0.00 O ATOM 756 CB HIS A 51 73.628 -8.283 -0.681 1.00 0.00 C ATOM 757 CG HIS A 51 73.133 -7.753 -1.999 1.00 0.00 C ATOM 758 ND1 HIS A 51 71.779 -7.628 -2.286 1.00 0.00 N ATOM 759 CD2 HIS A 51 73.792 -7.320 -3.120 1.00 0.00 C ATOM 760 CE1 HIS A 51 71.675 -7.136 -3.533 1.00 0.00 C ATOM 761 NE2 HIS A 51 72.872 -6.932 -4.086 1.00 0.00 N ATOM 0 H HIS A 51 74.783 -6.091 -0.721 1.00 0.00 H new ATOM 0 HA HIS A 51 72.356 -7.036 0.546 1.00 0.00 H new ATOM 0 HB2 HIS A 51 74.684 -8.541 -0.755 1.00 0.00 H new ATOM 0 HB3 HIS A 51 73.094 -9.197 -0.421 1.00 0.00 H new ATOM 0 HD2 HIS A 51 74.865 -7.286 -3.235 1.00 0.00 H new ATOM 0 HE1 HIS A 51 70.737 -6.931 -4.027 1.00 0.00 H new ATOM 0 HE2 HIS A 51 73.069 -6.569 -5.019 1.00 0.00 H new ATOM 769 N LYS A 52 74.143 -6.828 2.711 1.00 0.00 N ATOM 770 CA LYS A 52 74.685 -7.195 4.016 1.00 0.00 C ATOM 771 C LYS A 52 73.664 -8.042 4.786 1.00 0.00 C ATOM 772 O LYS A 52 73.444 -9.202 4.430 1.00 0.00 O ATOM 773 CB LYS A 52 75.061 -5.915 4.806 1.00 0.00 C ATOM 774 CG LYS A 52 76.267 -5.193 4.159 1.00 0.00 C ATOM 775 CD LYS A 52 77.605 -5.632 4.806 1.00 0.00 C ATOM 776 CE LYS A 52 78.792 -5.146 3.964 1.00 0.00 C ATOM 777 NZ LYS A 52 80.053 -5.386 4.720 1.00 0.00 N ATOM 0 H LYS A 52 73.897 -5.843 2.618 1.00 0.00 H new ATOM 0 HA LYS A 52 75.588 -7.791 3.882 1.00 0.00 H new ATOM 0 HB2 LYS A 52 74.205 -5.241 4.840 1.00 0.00 H new ATOM 0 HB3 LYS A 52 75.301 -6.178 5.836 1.00 0.00 H new ATOM 0 HG2 LYS A 52 76.291 -5.408 3.091 1.00 0.00 H new ATOM 0 HG3 LYS A 52 76.147 -4.115 4.265 1.00 0.00 H new ATOM 0 HD2 LYS A 52 77.678 -5.228 5.816 1.00 0.00 H new ATOM 0 HD3 LYS A 52 77.634 -6.718 4.894 1.00 0.00 H new ATOM 0 HE2 LYS A 52 78.818 -5.674 3.011 1.00 0.00 H new ATOM 0 HE3 LYS A 52 78.684 -4.085 3.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 80.863 -5.059 4.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 80.024 -4.864 5.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 80.154 -6.403 4.914 1.00 0.00 H new ATOM 791 N CYS A 53 73.072 -7.473 5.853 1.00 0.00 N ATOM 792 CA CYS A 53 72.100 -8.186 6.691 1.00 0.00 C ATOM 793 C CYS A 53 71.138 -7.177 7.318 1.00 0.00 C ATOM 794 O CYS A 53 71.050 -6.052 6.822 1.00 0.00 O ATOM 795 CB CYS A 53 72.845 -8.983 7.779 1.00 0.00 C ATOM 796 SG CYS A 53 71.892 -10.462 8.212 1.00 0.00 S ATOM 0 H CYS A 53 73.254 -6.515 6.153 1.00 0.00 H new ATOM 0 HA CYS A 53 71.525 -8.885 6.084 1.00 0.00 H new ATOM 0 HB2 CYS A 53 73.835 -9.268 7.422 1.00 0.00 H new ATOM 0 HB3 CYS A 53 72.992 -8.362 8.662 1.00 0.00 H new ATOM 0 HG CYS A 53 71.251 -10.255 9.324 1.00 0.00 H new ATOM 802 N SER A 54 70.482 -7.575 8.431 1.00 0.00 N ATOM 803 CA SER A 54 69.560 -6.715 9.172 1.00 0.00 C ATOM 804 C SER A 54 68.715 -5.862 8.234 1.00 0.00 C ATOM 805 O SER A 54 68.598 -4.650 8.402 1.00 0.00 O ATOM 806 CB SER A 54 70.360 -5.844 10.127 1.00 0.00 C ATOM 807 OG SER A 54 69.494 -5.304 11.113 1.00 0.00 O ATOM 0 H SER A 54 70.584 -8.506 8.834 1.00 0.00 H new ATOM 0 HA SER A 54 68.869 -7.340 9.739 1.00 0.00 H new ATOM 0 HB2 SER A 54 71.146 -6.432 10.601 1.00 0.00 H new ATOM 0 HB3 SER A 54 70.850 -5.040 9.579 1.00 0.00 H new ATOM 0 HG SER A 54 70.026 -4.878 11.817 1.00 0.00 H new ATOM 813 N ASP A 55 68.158 -6.540 7.233 1.00 0.00 N ATOM 814 CA ASP A 55 67.321 -5.916 6.196 1.00 0.00 C ATOM 815 C ASP A 55 66.268 -4.992 6.812 1.00 0.00 C ATOM 816 O ASP A 55 65.871 -3.995 6.209 1.00 0.00 O ATOM 817 CB ASP A 55 66.639 -7.022 5.375 1.00 0.00 C ATOM 818 CG ASP A 55 66.207 -6.490 4.009 1.00 0.00 C ATOM 819 OD1 ASP A 55 65.805 -5.337 3.946 1.00 0.00 O ATOM 820 OD2 ASP A 55 66.266 -7.241 3.055 1.00 0.00 O ATOM 0 H ASP A 55 68.272 -7.546 7.113 1.00 0.00 H new ATOM 0 HA ASP A 55 67.955 -5.308 5.551 1.00 0.00 H new ATOM 0 HB2 ASP A 55 67.324 -7.860 5.245 1.00 0.00 H new ATOM 0 HB3 ASP A 55 65.771 -7.400 5.915 1.00 0.00 H new ATOM 825 N LEU A 56 65.849 -5.321 8.023 1.00 0.00 N ATOM 826 CA LEU A 56 64.868 -4.518 8.734 1.00 0.00 C ATOM 827 C LEU A 56 65.432 -3.109 8.964 1.00 0.00 C ATOM 828 O LEU A 56 64.745 -2.121 8.688 1.00 0.00 O ATOM 829 CB LEU A 56 64.545 -5.164 10.104 1.00 0.00 C ATOM 830 CG LEU A 56 64.141 -6.680 9.988 1.00 0.00 C ATOM 831 CD1 LEU A 56 63.841 -7.266 11.380 1.00 0.00 C ATOM 832 CD2 LEU A 56 62.895 -6.892 9.100 1.00 0.00 C ATOM 0 H LEU A 56 66.174 -6.141 8.535 1.00 0.00 H new ATOM 0 HA LEU A 56 63.957 -4.462 8.138 1.00 0.00 H new ATOM 0 HB2 LEU A 56 65.414 -5.074 10.756 1.00 0.00 H new ATOM 0 HB3 LEU A 56 63.733 -4.612 10.577 1.00 0.00 H new ATOM 0 HG LEU A 56 64.989 -7.188 9.529 1.00 0.00 H new ATOM 0 HD11 LEU A 56 63.563 -8.315 11.281 1.00 0.00 H new ATOM 0 HD12 LEU A 56 64.728 -7.183 12.008 1.00 0.00 H new ATOM 0 HD13 LEU A 56 63.019 -6.715 11.837 1.00 0.00 H new ATOM 0 HD21 LEU A 56 62.658 -7.955 9.053 1.00 0.00 H new ATOM 0 HD22 LEU A 56 62.049 -6.351 9.524 1.00 0.00 H new ATOM 0 HD23 LEU A 56 63.097 -6.520 8.095 1.00 0.00 H new ATOM 844 N CYS A 57 66.698 -3.040 9.430 1.00 0.00 N ATOM 845 CA CYS A 57 67.390 -1.761 9.665 1.00 0.00 C ATOM 846 C CYS A 57 68.190 -1.393 8.418 1.00 0.00 C ATOM 847 O CYS A 57 69.140 -2.081 8.054 1.00 0.00 O ATOM 848 CB CYS A 57 68.288 -1.899 10.894 1.00 0.00 C ATOM 849 SG CYS A 57 69.363 -0.441 11.092 1.00 0.00 S ATOM 0 H CYS A 57 67.261 -3.861 9.651 1.00 0.00 H new ATOM 0 HA CYS A 57 66.675 -0.961 9.857 1.00 0.00 H new ATOM 0 HB2 CYS A 57 67.673 -2.024 11.785 1.00 0.00 H new ATOM 0 HB3 CYS A 57 68.901 -2.796 10.801 1.00 0.00 H new ATOM 0 HG CYS A 57 70.555 -0.825 11.439 1.00 0.00 H new ATOM 854 N GLN A 58 67.771 -0.329 7.747 1.00 0.00 N ATOM 855 CA GLN A 58 68.433 0.101 6.516 1.00 0.00 C ATOM 856 C GLN A 58 69.818 0.688 6.783 1.00 0.00 C ATOM 857 O GLN A 58 70.728 0.538 5.976 1.00 0.00 O ATOM 858 CB GLN A 58 67.579 1.143 5.766 1.00 0.00 C ATOM 859 CG GLN A 58 66.828 2.068 6.743 1.00 0.00 C ATOM 860 CD GLN A 58 66.390 3.339 6.021 1.00 0.00 C ATOM 861 OE1 GLN A 58 67.230 4.138 5.607 1.00 0.00 O ATOM 862 NE2 GLN A 58 65.121 3.572 5.843 1.00 0.00 N ATOM 0 H GLN A 58 66.981 0.251 8.029 1.00 0.00 H new ATOM 0 HA GLN A 58 68.549 -0.790 5.899 1.00 0.00 H new ATOM 0 HB2 GLN A 58 68.219 1.741 5.117 1.00 0.00 H new ATOM 0 HB3 GLN A 58 66.862 0.632 5.123 1.00 0.00 H new ATOM 0 HG2 GLN A 58 65.958 1.552 7.150 1.00 0.00 H new ATOM 0 HG3 GLN A 58 67.472 2.321 7.585 1.00 0.00 H new ATOM 0 HE21 GLN A 58 64.427 2.908 6.187 1.00 0.00 H new ATOM 0 HE22 GLN A 58 64.821 4.418 5.359 1.00 0.00 H new ATOM 871 N TYR A 59 69.955 1.395 7.892 1.00 0.00 N ATOM 872 CA TYR A 59 71.208 2.054 8.242 1.00 0.00 C ATOM 873 C TYR A 59 72.288 1.063 8.651 1.00 0.00 C ATOM 874 O TYR A 59 73.476 1.346 8.497 1.00 0.00 O ATOM 875 CB TYR A 59 70.958 3.047 9.371 1.00 0.00 C ATOM 876 CG TYR A 59 71.131 4.478 8.842 1.00 0.00 C ATOM 877 CD1 TYR A 59 72.394 5.075 8.859 1.00 0.00 C ATOM 878 CD2 TYR A 59 70.029 5.178 8.341 1.00 0.00 C ATOM 879 CE1 TYR A 59 72.557 6.380 8.374 1.00 0.00 C ATOM 880 CE2 TYR A 59 70.194 6.483 7.859 1.00 0.00 C ATOM 881 CZ TYR A 59 71.454 7.084 7.875 1.00 0.00 C ATOM 882 OH TYR A 59 71.611 8.370 7.400 1.00 0.00 O ATOM 0 H TYR A 59 69.208 1.530 8.573 1.00 0.00 H new ATOM 0 HA TYR A 59 71.569 2.575 7.355 1.00 0.00 H new ATOM 0 HB2 TYR A 59 69.952 2.915 9.770 1.00 0.00 H new ATOM 0 HB3 TYR A 59 71.653 2.864 10.191 1.00 0.00 H new ATOM 0 HD1 TYR A 59 73.244 4.532 9.245 1.00 0.00 H new ATOM 0 HD2 TYR A 59 69.054 4.714 8.326 1.00 0.00 H new ATOM 0 HE1 TYR A 59 73.533 6.842 8.385 1.00 0.00 H new ATOM 0 HE2 TYR A 59 69.344 7.026 7.474 1.00 0.00 H new ATOM 0 HH TYR A 59 70.746 8.712 7.090 1.00 0.00 H new ATOM 892 N CYS A 60 71.879 -0.090 9.179 1.00 0.00 N ATOM 893 CA CYS A 60 72.832 -1.103 9.609 1.00 0.00 C ATOM 894 C CYS A 60 73.707 -1.558 8.442 1.00 0.00 C ATOM 895 O CYS A 60 74.812 -2.058 8.644 1.00 0.00 O ATOM 896 CB CYS A 60 72.097 -2.327 10.143 1.00 0.00 C ATOM 897 SG CYS A 60 71.948 -2.314 11.968 1.00 0.00 S ATOM 0 H CYS A 60 70.900 -0.342 9.317 1.00 0.00 H new ATOM 0 HA CYS A 60 73.452 -0.658 10.388 1.00 0.00 H new ATOM 0 HB2 CYS A 60 71.102 -2.371 9.701 1.00 0.00 H new ATOM 0 HB3 CYS A 60 72.624 -3.228 9.831 1.00 0.00 H new ATOM 0 HG CYS A 60 72.077 -1.097 12.405 1.00 0.00 H new ATOM 902 N ARG A 61 73.180 -1.411 7.227 1.00 0.00 N ATOM 903 CA ARG A 61 73.886 -1.842 6.015 1.00 0.00 C ATOM 904 C ARG A 61 75.266 -1.194 5.915 1.00 0.00 C ATOM 905 O ARG A 61 76.247 -1.859 5.585 1.00 0.00 O ATOM 906 CB ARG A 61 73.071 -1.436 4.774 1.00 0.00 C ATOM 907 CG ARG A 61 71.724 -2.207 4.714 1.00 0.00 C ATOM 908 CD ARG A 61 70.865 -1.724 3.526 1.00 0.00 C ATOM 909 NE ARG A 61 69.577 -2.431 3.493 1.00 0.00 N ATOM 910 CZ ARG A 61 69.441 -3.685 3.074 1.00 0.00 C ATOM 911 NH1 ARG A 61 70.482 -4.343 2.641 1.00 0.00 N ATOM 912 NH2 ARG A 61 68.267 -4.258 3.094 1.00 0.00 N ATOM 0 H ARG A 61 72.265 -0.996 7.053 1.00 0.00 H new ATOM 0 HA ARG A 61 74.004 -2.924 6.065 1.00 0.00 H new ATOM 0 HB2 ARG A 61 72.879 -0.363 4.796 1.00 0.00 H new ATOM 0 HB3 ARG A 61 73.650 -1.638 3.873 1.00 0.00 H new ATOM 0 HG2 ARG A 61 71.916 -3.276 4.618 1.00 0.00 H new ATOM 0 HG3 ARG A 61 71.177 -2.064 5.646 1.00 0.00 H new ATOM 0 HD2 ARG A 61 70.694 -0.651 3.608 1.00 0.00 H new ATOM 0 HD3 ARG A 61 71.401 -1.891 2.592 1.00 0.00 H new ATOM 0 HE ARG A 61 68.744 -1.933 3.808 1.00 0.00 H new ATOM 0 HH11 ARG A 61 71.398 -3.895 2.625 1.00 0.00 H new ATOM 0 HH12 ARG A 61 70.379 -5.305 2.319 1.00 0.00 H new ATOM 0 HH21 ARG A 61 67.454 -3.743 3.431 1.00 0.00 H new ATOM 0 HH22 ARG A 61 68.164 -5.220 2.772 1.00 0.00 H new ATOM 926 N TYR A 62 75.330 0.102 6.209 1.00 0.00 N ATOM 927 CA TYR A 62 76.589 0.844 6.148 1.00 0.00 C ATOM 928 C TYR A 62 77.435 0.591 7.381 1.00 0.00 C ATOM 929 O TYR A 62 78.606 0.224 7.266 1.00 0.00 O ATOM 930 CB TYR A 62 76.305 2.344 6.049 1.00 0.00 C ATOM 931 CG TYR A 62 75.775 2.668 4.650 1.00 0.00 C ATOM 932 CD1 TYR A 62 74.402 2.596 4.391 1.00 0.00 C ATOM 933 CD2 TYR A 62 76.662 3.048 3.631 1.00 0.00 C ATOM 934 CE1 TYR A 62 73.913 2.900 3.115 1.00 0.00 C ATOM 935 CE2 TYR A 62 76.171 3.344 2.356 1.00 0.00 C ATOM 936 CZ TYR A 62 74.800 3.274 2.096 1.00 0.00 C ATOM 937 OH TYR A 62 74.321 3.574 0.838 1.00 0.00 O ATOM 0 H TYR A 62 74.525 0.661 6.492 1.00 0.00 H new ATOM 0 HA TYR A 62 77.133 0.503 5.268 1.00 0.00 H new ATOM 0 HB2 TYR A 62 75.576 2.638 6.804 1.00 0.00 H new ATOM 0 HB3 TYR A 62 77.214 2.912 6.246 1.00 0.00 H new ATOM 0 HD1 TYR A 62 73.719 2.306 5.176 1.00 0.00 H new ATOM 0 HD2 TYR A 62 77.721 3.112 3.831 1.00 0.00 H new ATOM 0 HE1 TYR A 62 72.853 2.846 2.916 1.00 0.00 H new ATOM 0 HE2 TYR A 62 76.854 3.628 1.569 1.00 0.00 H new ATOM 0 HH TYR A 62 75.069 3.815 0.252 1.00 0.00 H new ATOM 947 N GLN A 63 76.822 0.813 8.554 1.00 0.00 N ATOM 948 CA GLN A 63 77.488 0.638 9.853 1.00 0.00 C ATOM 949 C GLN A 63 76.515 0.011 10.833 1.00 0.00 C ATOM 950 O GLN A 63 75.514 0.624 11.180 1.00 0.00 O ATOM 951 CB GLN A 63 77.958 1.997 10.429 1.00 0.00 C ATOM 952 CG GLN A 63 79.138 2.587 9.626 1.00 0.00 C ATOM 953 CD GLN A 63 79.557 3.937 10.197 1.00 0.00 C ATOM 954 OE1 GLN A 63 79.022 4.399 11.206 1.00 0.00 O ATOM 955 NE2 GLN A 63 80.500 4.604 9.594 1.00 0.00 N ATOM 0 H GLN A 63 75.852 1.119 8.628 1.00 0.00 H new ATOM 0 HA GLN A 63 78.357 -0.003 9.705 1.00 0.00 H new ATOM 0 HB2 GLN A 63 77.126 2.701 10.422 1.00 0.00 H new ATOM 0 HB3 GLN A 63 78.256 1.867 11.469 1.00 0.00 H new ATOM 0 HG2 GLN A 63 79.982 1.898 9.651 1.00 0.00 H new ATOM 0 HG3 GLN A 63 78.852 2.702 8.581 1.00 0.00 H new ATOM 0 HE21 GLN A 63 80.942 4.220 8.759 1.00 0.00 H new ATOM 0 HE22 GLN A 63 80.796 5.510 9.957 1.00 0.00 H new ATOM 964 N LYS A 64 76.833 -1.213 11.263 1.00 0.00 N ATOM 965 CA LYS A 64 75.994 -1.959 12.212 1.00 0.00 C ATOM 966 C LYS A 64 75.712 -1.124 13.451 1.00 0.00 C ATOM 967 O LYS A 64 76.611 -0.457 13.970 1.00 0.00 O ATOM 968 CB LYS A 64 76.697 -3.260 12.656 1.00 0.00 C ATOM 969 CG LYS A 64 76.981 -4.245 11.480 1.00 0.00 C ATOM 970 CD LYS A 64 75.693 -4.832 10.836 1.00 0.00 C ATOM 971 CE LYS A 64 76.036 -6.100 10.039 1.00 0.00 C ATOM 972 NZ LYS A 64 74.917 -6.402 9.101 1.00 0.00 N ATOM 0 H LYS A 64 77.671 -1.714 10.968 1.00 0.00 H new ATOM 0 HA LYS A 64 75.059 -2.197 11.704 1.00 0.00 H new ATOM 0 HB2 LYS A 64 77.639 -3.007 13.143 1.00 0.00 H new ATOM 0 HB3 LYS A 64 76.078 -3.763 13.399 1.00 0.00 H new ATOM 0 HG2 LYS A 64 77.557 -3.726 10.713 1.00 0.00 H new ATOM 0 HG3 LYS A 64 77.601 -5.064 11.845 1.00 0.00 H new ATOM 0 HD2 LYS A 64 74.963 -5.066 11.611 1.00 0.00 H new ATOM 0 HD3 LYS A 64 75.235 -4.092 10.179 1.00 0.00 H new ATOM 0 HE2 LYS A 64 76.964 -5.957 9.485 1.00 0.00 H new ATOM 0 HE3 LYS A 64 76.196 -6.939 10.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 75.142 -7.260 8.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 74.042 -6.554 9.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 74.786 -5.603 8.448 1.00 0.00 H new ATOM 986 N ASP A 65 74.447 -1.193 13.899 1.00 0.00 N ATOM 987 CA ASP A 65 73.970 -0.465 15.081 1.00 0.00 C ATOM 988 C ASP A 65 73.453 -1.445 16.134 1.00 0.00 C ATOM 989 O ASP A 65 72.770 -1.045 17.054 1.00 0.00 O ATOM 990 CB ASP A 65 72.830 0.495 14.697 1.00 0.00 C ATOM 991 CG ASP A 65 72.978 0.975 13.228 1.00 0.00 C ATOM 992 OD1 ASP A 65 73.952 1.670 12.992 1.00 0.00 O ATOM 993 OD2 ASP A 65 72.154 0.647 12.364 1.00 0.00 O ATOM 0 H ASP A 65 73.727 -1.757 13.448 1.00 0.00 H new ATOM 0 HA ASP A 65 74.806 0.104 15.487 1.00 0.00 H new ATOM 0 HB2 ASP A 65 71.870 -0.005 14.825 1.00 0.00 H new ATOM 0 HB3 ASP A 65 72.833 1.355 15.366 1.00 0.00 H new ATOM 998 N LEU A 66 73.765 -2.736 16.000 1.00 0.00 N ATOM 999 CA LEU A 66 73.281 -3.757 16.959 1.00 0.00 C ATOM 1000 C LEU A 66 73.683 -3.470 18.428 1.00 0.00 C ATOM 1001 O LEU A 66 73.277 -4.202 19.332 1.00 0.00 O ATOM 1002 CB LEU A 66 73.818 -5.157 16.561 1.00 0.00 C ATOM 1003 CG LEU A 66 73.167 -5.680 15.244 1.00 0.00 C ATOM 1004 CD1 LEU A 66 74.141 -6.606 14.498 1.00 0.00 C ATOM 1005 CD2 LEU A 66 71.892 -6.504 15.533 1.00 0.00 C ATOM 0 H LEU A 66 74.345 -3.107 15.247 1.00 0.00 H new ATOM 0 HA LEU A 66 72.193 -3.724 16.907 1.00 0.00 H new ATOM 0 HB2 LEU A 66 74.900 -5.108 16.436 1.00 0.00 H new ATOM 0 HB3 LEU A 66 73.622 -5.863 17.368 1.00 0.00 H new ATOM 0 HG LEU A 66 72.919 -4.803 14.646 1.00 0.00 H new ATOM 0 HD11 LEU A 66 73.673 -6.963 13.581 1.00 0.00 H new ATOM 0 HD12 LEU A 66 75.049 -6.056 14.251 1.00 0.00 H new ATOM 0 HD13 LEU A 66 74.393 -7.456 15.132 1.00 0.00 H new ATOM 0 HD21 LEU A 66 71.464 -6.853 14.593 1.00 0.00 H new ATOM 0 HD22 LEU A 66 72.146 -7.361 16.157 1.00 0.00 H new ATOM 0 HD23 LEU A 66 71.165 -5.880 16.053 1.00 0.00 H new ATOM 1017 N ALA A 67 74.459 -2.417 18.673 1.00 0.00 N ATOM 1018 CA ALA A 67 74.877 -2.080 20.026 1.00 0.00 C ATOM 1019 C ALA A 67 73.678 -1.738 20.905 1.00 0.00 C ATOM 1020 O ALA A 67 73.620 -2.150 22.061 1.00 0.00 O ATOM 1021 CB ALA A 67 75.837 -0.887 19.985 1.00 0.00 C ATOM 0 H ALA A 67 74.809 -1.785 17.952 1.00 0.00 H new ATOM 0 HA ALA A 67 75.379 -2.948 20.454 1.00 0.00 H new ATOM 0 HB1 ALA A 67 76.149 -0.636 20.999 1.00 0.00 H new ATOM 0 HB2 ALA A 67 76.713 -1.145 19.389 1.00 0.00 H new ATOM 0 HB3 ALA A 67 75.333 -0.030 19.538 1.00 0.00 H new ATOM 1027 N ILE A 68 72.739 -0.958 20.365 1.00 0.00 N ATOM 1028 CA ILE A 68 71.566 -0.553 21.145 1.00 0.00 C ATOM 1029 C ILE A 68 70.747 -1.769 21.619 1.00 0.00 C ATOM 1030 O ILE A 68 70.514 -1.907 22.821 1.00 0.00 O ATOM 1031 CB ILE A 68 70.669 0.441 20.355 1.00 0.00 C ATOM 1032 CG1 ILE A 68 70.647 0.093 18.853 1.00 0.00 C ATOM 1033 CG2 ILE A 68 71.203 1.881 20.488 1.00 0.00 C ATOM 1034 CD1 ILE A 68 69.314 0.455 18.213 1.00 0.00 C ATOM 0 H ILE A 68 72.765 -0.600 19.410 1.00 0.00 H new ATOM 0 HA ILE A 68 71.939 -0.038 22.031 1.00 0.00 H new ATOM 0 HB ILE A 68 69.666 0.365 20.774 1.00 0.00 H new ATOM 0 HG12 ILE A 68 71.452 0.624 18.344 1.00 0.00 H new ATOM 0 HG13 ILE A 68 70.836 -0.973 18.723 1.00 0.00 H new ATOM 0 HG21 ILE A 68 70.561 2.560 19.928 1.00 0.00 H new ATOM 0 HG22 ILE A 68 71.209 2.171 21.539 1.00 0.00 H new ATOM 0 HG23 ILE A 68 72.217 1.931 20.092 1.00 0.00 H new ATOM 0 HD11 ILE A 68 69.336 0.195 17.155 1.00 0.00 H new ATOM 0 HD12 ILE A 68 68.513 -0.096 18.705 1.00 0.00 H new ATOM 0 HD13 ILE A 68 69.138 1.525 18.320 1.00 0.00 H new ATOM 1046 N HIS A 69 70.329 -2.647 20.694 1.00 0.00 N ATOM 1047 CA HIS A 69 69.562 -3.842 21.056 1.00 0.00 C ATOM 1048 C HIS A 69 70.325 -4.683 22.082 1.00 0.00 C ATOM 1049 O HIS A 69 69.740 -5.172 23.048 1.00 0.00 O ATOM 1050 CB HIS A 69 69.295 -4.691 19.805 1.00 0.00 C ATOM 1051 CG HIS A 69 68.457 -5.889 20.173 1.00 0.00 C ATOM 1052 ND1 HIS A 69 69.001 -7.013 20.773 1.00 0.00 N ATOM 1053 CD2 HIS A 69 67.112 -6.143 20.047 1.00 0.00 C ATOM 1054 CE1 HIS A 69 67.996 -7.886 20.981 1.00 0.00 C ATOM 1055 NE2 HIS A 69 66.824 -7.403 20.558 1.00 0.00 N ATOM 0 H HIS A 69 70.510 -2.550 19.695 1.00 0.00 H new ATOM 0 HA HIS A 69 68.616 -3.522 21.493 1.00 0.00 H new ATOM 0 HB2 HIS A 69 68.782 -4.094 19.051 1.00 0.00 H new ATOM 0 HB3 HIS A 69 70.238 -5.016 19.366 1.00 0.00 H new ATOM 0 HD2 HIS A 69 66.389 -5.466 19.616 1.00 0.00 H new ATOM 0 HE1 HIS A 69 68.122 -8.858 21.434 1.00 0.00 H new ATOM 0 HE2 HIS A 69 65.914 -7.861 20.601 1.00 0.00 H new ATOM 1063 N HIS A 70 71.634 -4.831 21.873 1.00 0.00 N ATOM 1064 CA HIS A 70 72.465 -5.600 22.798 1.00 0.00 C ATOM 1065 C HIS A 70 72.650 -4.833 24.103 1.00 0.00 C ATOM 1066 O HIS A 70 72.761 -3.608 24.103 1.00 0.00 O ATOM 1067 CB HIS A 70 73.839 -5.880 22.180 1.00 0.00 C ATOM 1068 CG HIS A 70 73.730 -7.015 21.200 1.00 0.00 C ATOM 1069 ND1 HIS A 70 73.170 -6.861 19.942 1.00 0.00 N ATOM 1070 CD2 HIS A 70 74.111 -8.332 21.281 1.00 0.00 C ATOM 1071 CE1 HIS A 70 73.233 -8.054 19.321 1.00 0.00 C ATOM 1072 NE2 HIS A 70 73.798 -8.984 20.096 1.00 0.00 N ATOM 0 H HIS A 70 72.137 -4.433 21.080 1.00 0.00 H new ATOM 0 HA HIS A 70 71.962 -6.546 22.999 1.00 0.00 H new ATOM 0 HB2 HIS A 70 74.212 -4.987 21.678 1.00 0.00 H new ATOM 0 HB3 HIS A 70 74.557 -6.129 22.962 1.00 0.00 H new ATOM 0 HD1 HIS A 70 72.781 -6.001 19.557 1.00 0.00 H new ATOM 0 HD2 HIS A 70 74.583 -8.791 22.137 1.00 0.00 H new ATOM 0 HE1 HIS A 70 72.871 -8.237 18.320 1.00 0.00 H new