USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=20 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= 0.899 USER MOD Set 1.2: A 64 LYS NZ :NH3+ -131:sc= 1.05 (180deg=-1.32!) USER MOD Set 2.1: A 20 CYS SG : rot 170:sc= 0.916 USER MOD Set 2.2: A 23 CYS SG : rot -154:sc= 0.906 USER MOD Set 2.3: A 26 ASN : amide:sc= -1.68! X(o=1.9!,f=1.7) USER MOD Set 2.4: A 33 THR OG1 : rot -126:sc= 1.25 USER MOD Set 2.5: A 40 THR OG1 : rot 133:sc= 0.525 USER MOD Set 3.1: A 18 HIS : no HD1:sc= -0.677 K(o=3.1,f=-8.8!) USER MOD Set 3.2: A 57 CYS SG : rot -133:sc= 1.2 USER MOD Set 3.3: A 60 CYS SG : rot 25:sc= 2.56 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -1.27 X(o=-1.3,f=-1.2) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0274 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ -164:sc= -0.048 (180deg=-0.302) USER MOD Single : A 46 ASN : amide:sc= -0.282 X(o=-0.28,f=-0.48) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot -140:sc= -0.0231 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HE2:sc= -0.58 K(o=-0.58,f=-3) 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=-0.23) 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=-1.1!) USER MOD Single : A 69 HIS : no HD1:sc=-0.00911 X(o=-0.0091,f=-0.24) USER MOD Single : A 70 HIS : no HD1:sc= 0 X(o=0,f=-0.094) USER MOD ----------------------------------------------------------------- ATOM 221 N GLY A 16 62.050 -2.888 21.438 1.00 0.00 N ATOM 222 CA GLY A 16 63.180 -3.014 20.525 1.00 0.00 C ATOM 223 C GLY A 16 63.687 -1.651 20.107 1.00 0.00 C ATOM 224 O GLY A 16 62.941 -0.845 19.549 1.00 0.00 O ATOM 0 HA2 GLY A 16 63.982 -3.573 21.007 1.00 0.00 H new ATOM 0 HA3 GLY A 16 62.880 -3.581 19.644 1.00 0.00 H new ATOM 228 N LYS A 17 64.955 -1.399 20.374 1.00 0.00 N ATOM 229 CA LYS A 17 65.556 -0.137 20.021 1.00 0.00 C ATOM 230 C LYS A 17 65.649 -0.066 18.521 1.00 0.00 C ATOM 231 O LYS A 17 65.253 0.923 17.928 1.00 0.00 O ATOM 232 CB LYS A 17 66.954 -0.031 20.660 1.00 0.00 C ATOM 233 CG LYS A 17 66.923 -0.343 22.184 1.00 0.00 C ATOM 234 CD LYS A 17 65.988 0.619 22.957 1.00 0.00 C ATOM 235 CE LYS A 17 66.350 0.632 24.433 1.00 0.00 C ATOM 236 NZ LYS A 17 65.229 1.246 25.196 1.00 0.00 N ATOM 0 H LYS A 17 65.585 -2.056 20.835 1.00 0.00 H new ATOM 0 HA LYS A 17 64.953 0.693 20.390 1.00 0.00 H new ATOM 0 HB2 LYS A 17 67.634 -0.723 20.162 1.00 0.00 H new ATOM 0 HB3 LYS A 17 67.349 0.973 20.503 1.00 0.00 H new ATOM 0 HG2 LYS A 17 66.592 -1.370 22.337 1.00 0.00 H new ATOM 0 HG3 LYS A 17 67.932 -0.270 22.589 1.00 0.00 H new ATOM 0 HD2 LYS A 17 66.070 1.625 22.546 1.00 0.00 H new ATOM 0 HD3 LYS A 17 64.951 0.308 22.832 1.00 0.00 H new ATOM 0 HE2 LYS A 17 66.535 -0.383 24.785 1.00 0.00 H new ATOM 0 HE3 LYS A 17 67.269 1.197 24.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 65.465 1.261 26.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 65.074 2.219 24.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 64.363 0.688 25.050 1.00 0.00 H new ATOM 250 N HIS A 18 66.200 -1.119 17.930 1.00 0.00 N ATOM 251 CA HIS A 18 66.388 -1.182 16.480 1.00 0.00 C ATOM 252 C HIS A 18 65.137 -0.812 15.689 1.00 0.00 C ATOM 253 O HIS A 18 65.259 -0.328 14.564 1.00 0.00 O ATOM 254 CB HIS A 18 66.793 -2.606 16.046 1.00 0.00 C ATOM 255 CG HIS A 18 67.938 -2.594 15.055 1.00 0.00 C ATOM 256 ND1 HIS A 18 68.879 -3.604 15.034 1.00 0.00 N ATOM 257 CD2 HIS A 18 68.327 -1.694 14.106 1.00 0.00 C ATOM 258 CE1 HIS A 18 69.785 -3.281 14.097 1.00 0.00 C ATOM 259 NE2 HIS A 18 69.494 -2.114 13.491 1.00 0.00 N ATOM 0 H HIS A 18 66.526 -1.945 18.432 1.00 0.00 H new ATOM 0 HA HIS A 18 67.170 -0.455 16.262 1.00 0.00 H new ATOM 0 HB2 HIS A 18 67.080 -3.185 16.924 1.00 0.00 H new ATOM 0 HB3 HIS A 18 65.934 -3.107 15.601 1.00 0.00 H new ATOM 0 HD2 HIS A 18 67.799 -0.782 13.868 1.00 0.00 H new ATOM 0 HE1 HIS A 18 70.647 -3.886 13.857 1.00 0.00 H new ATOM 0 HE2 HIS A 18 70.014 -1.647 12.749 1.00 0.00 H new ATOM 266 N ILE A 19 63.964 -1.045 16.294 1.00 0.00 N ATOM 267 CA ILE A 19 62.673 -0.755 15.665 1.00 0.00 C ATOM 268 C ILE A 19 62.016 0.419 16.370 1.00 0.00 C ATOM 269 O ILE A 19 61.597 0.309 17.524 1.00 0.00 O ATOM 270 CB ILE A 19 61.744 -2.004 15.749 1.00 0.00 C ATOM 271 CG1 ILE A 19 62.307 -3.151 14.856 1.00 0.00 C ATOM 272 CG2 ILE A 19 60.298 -1.650 15.278 1.00 0.00 C ATOM 273 CD1 ILE A 19 61.853 -4.535 15.373 1.00 0.00 C ATOM 0 H ILE A 19 63.886 -1.439 17.232 1.00 0.00 H new ATOM 0 HA ILE A 19 62.836 -0.505 14.617 1.00 0.00 H new ATOM 0 HB ILE A 19 61.709 -2.331 16.788 1.00 0.00 H new ATOM 0 HG12 ILE A 19 61.969 -3.015 13.829 1.00 0.00 H new ATOM 0 HG13 ILE A 19 63.396 -3.104 14.843 1.00 0.00 H new ATOM 0 HG21 ILE A 19 59.666 -2.536 15.345 1.00 0.00 H new ATOM 0 HG22 ILE A 19 59.890 -0.865 15.914 1.00 0.00 H new ATOM 0 HG23 ILE A 19 60.327 -1.302 14.245 1.00 0.00 H new ATOM 0 HD11 ILE A 19 62.261 -5.315 14.730 1.00 0.00 H new ATOM 0 HD12 ILE A 19 62.213 -4.679 16.392 1.00 0.00 H new ATOM 0 HD13 ILE A 19 60.764 -4.588 15.362 1.00 0.00 H new ATOM 285 N CYS A 20 61.897 1.526 15.659 1.00 0.00 N ATOM 286 CA CYS A 20 61.245 2.699 16.216 1.00 0.00 C ATOM 287 C CYS A 20 59.751 2.392 16.358 1.00 0.00 C ATOM 288 O CYS A 20 59.206 1.614 15.582 1.00 0.00 O ATOM 289 CB CYS A 20 61.485 3.895 15.299 1.00 0.00 C ATOM 290 SG CYS A 20 60.434 5.266 15.811 1.00 0.00 S ATOM 0 H CYS A 20 62.239 1.638 14.705 1.00 0.00 H new ATOM 0 HA CYS A 20 61.651 2.945 17.197 1.00 0.00 H new ATOM 0 HB2 CYS A 20 62.533 4.192 15.338 1.00 0.00 H new ATOM 0 HB3 CYS A 20 61.269 3.624 14.266 1.00 0.00 H new ATOM 0 HG CYS A 20 60.786 6.344 15.175 1.00 0.00 H new ATOM 295 N ALA A 21 59.101 2.976 17.359 1.00 0.00 N ATOM 296 CA ALA A 21 57.677 2.727 17.598 1.00 0.00 C ATOM 297 C ALA A 21 56.807 3.470 16.594 1.00 0.00 C ATOM 298 O ALA A 21 55.602 3.216 16.517 1.00 0.00 O ATOM 299 CB ALA A 21 57.313 3.180 19.010 1.00 0.00 C ATOM 0 H ALA A 21 59.533 3.624 18.018 1.00 0.00 H new ATOM 0 HA ALA A 21 57.496 1.658 17.484 1.00 0.00 H new ATOM 0 HB1 ALA A 21 56.254 2.996 19.190 1.00 0.00 H new ATOM 0 HB2 ALA A 21 57.906 2.623 19.735 1.00 0.00 H new ATOM 0 HB3 ALA A 21 57.519 4.245 19.115 1.00 0.00 H new ATOM 305 N ILE A 22 57.443 4.400 15.869 1.00 0.00 N ATOM 306 CA ILE A 22 56.771 5.254 14.871 1.00 0.00 C ATOM 307 C ILE A 22 57.306 4.994 13.466 1.00 0.00 C ATOM 308 O ILE A 22 56.633 4.369 12.650 1.00 0.00 O ATOM 309 CB ILE A 22 56.968 6.762 15.262 1.00 0.00 C ATOM 310 CG1 ILE A 22 56.272 7.086 16.622 1.00 0.00 C ATOM 311 CG2 ILE A 22 56.446 7.737 14.172 1.00 0.00 C ATOM 312 CD1 ILE A 22 54.722 6.964 16.582 1.00 0.00 C ATOM 0 H ILE A 22 58.442 4.585 15.956 1.00 0.00 H new ATOM 0 HA ILE A 22 55.708 5.013 14.866 1.00 0.00 H new ATOM 0 HB ILE A 22 58.044 6.910 15.357 1.00 0.00 H new ATOM 0 HG12 ILE A 22 56.660 6.413 17.387 1.00 0.00 H new ATOM 0 HG13 ILE A 22 56.539 8.099 16.923 1.00 0.00 H new ATOM 0 HG21 ILE A 22 56.608 8.765 14.496 1.00 0.00 H new ATOM 0 HG22 ILE A 22 56.983 7.561 13.240 1.00 0.00 H new ATOM 0 HG23 ILE A 22 55.380 7.570 14.014 1.00 0.00 H new ATOM 0 HD11 ILE A 22 54.313 7.204 17.563 1.00 0.00 H new ATOM 0 HD12 ILE A 22 54.321 7.657 15.842 1.00 0.00 H new ATOM 0 HD13 ILE A 22 54.444 5.945 16.313 1.00 0.00 H new ATOM 324 N CYS A 23 58.482 5.534 13.165 1.00 0.00 N ATOM 325 CA CYS A 23 59.069 5.427 11.839 1.00 0.00 C ATOM 326 C CYS A 23 59.444 4.002 11.486 1.00 0.00 C ATOM 327 O CYS A 23 59.773 3.714 10.334 1.00 0.00 O ATOM 328 CB CYS A 23 60.314 6.286 11.778 1.00 0.00 C ATOM 329 SG CYS A 23 60.141 7.729 12.860 1.00 0.00 S ATOM 0 H CYS A 23 59.051 6.056 13.832 1.00 0.00 H new ATOM 0 HA CYS A 23 58.321 5.763 11.122 1.00 0.00 H new ATOM 0 HB2 CYS A 23 61.183 5.700 12.079 1.00 0.00 H new ATOM 0 HB3 CYS A 23 60.489 6.612 10.753 1.00 0.00 H new ATOM 0 HG CYS A 23 60.892 8.694 12.419 1.00 0.00 H new ATOM 334 N GLY A 24 59.377 3.120 12.474 1.00 0.00 N ATOM 335 CA GLY A 24 59.682 1.718 12.268 1.00 0.00 C ATOM 336 C GLY A 24 61.173 1.416 12.258 1.00 0.00 C ATOM 337 O GLY A 24 61.536 0.262 12.467 1.00 0.00 O ATOM 0 H GLY A 24 59.112 3.357 13.430 1.00 0.00 H new ATOM 0 HA2 GLY A 24 59.206 1.132 13.054 1.00 0.00 H new ATOM 0 HA3 GLY A 24 59.248 1.395 11.322 1.00 0.00 H new ATOM 341 N ASN A 25 62.052 2.413 12.007 1.00 0.00 N ATOM 342 CA ASN A 25 63.510 2.122 11.982 1.00 0.00 C ATOM 343 C ASN A 25 64.416 3.382 12.000 1.00 0.00 C ATOM 344 O ASN A 25 65.626 3.268 11.756 1.00 0.00 O ATOM 345 CB ASN A 25 63.836 1.233 10.744 1.00 0.00 C ATOM 346 CG ASN A 25 64.079 -0.209 11.184 1.00 0.00 C ATOM 347 OD1 ASN A 25 63.274 -1.093 10.885 1.00 0.00 O ATOM 348 ND2 ASN A 25 65.144 -0.502 11.877 1.00 0.00 N ATOM 0 H ASN A 25 61.798 3.384 11.826 1.00 0.00 H new ATOM 0 HA ASN A 25 63.737 1.593 12.908 1.00 0.00 H new ATOM 0 HB2 ASN A 25 63.011 1.270 10.032 1.00 0.00 H new ATOM 0 HB3 ASN A 25 64.717 1.619 10.231 1.00 0.00 H new ATOM 0 HD21 ASN A 25 65.312 -1.464 12.172 1.00 0.00 H new ATOM 0 HD22 ASN A 25 65.809 0.231 12.124 1.00 0.00 H new ATOM 355 N ASN A 26 63.871 4.551 12.375 1.00 0.00 N ATOM 356 CA ASN A 26 64.696 5.788 12.471 1.00 0.00 C ATOM 357 C ASN A 26 65.211 5.970 13.894 1.00 0.00 C ATOM 358 O ASN A 26 65.788 7.010 14.225 1.00 0.00 O ATOM 359 CB ASN A 26 63.927 7.040 12.036 1.00 0.00 C ATOM 360 CG ASN A 26 63.545 6.929 10.557 1.00 0.00 C ATOM 361 OD1 ASN A 26 63.805 7.848 9.787 1.00 0.00 O ATOM 362 ND2 ASN A 26 62.945 5.854 10.117 1.00 0.00 N ATOM 0 H ASN A 26 62.887 4.675 12.614 1.00 0.00 H new ATOM 0 HA ASN A 26 65.535 5.664 11.787 1.00 0.00 H new ATOM 0 HB2 ASN A 26 63.030 7.156 12.645 1.00 0.00 H new ATOM 0 HB3 ASN A 26 64.539 7.928 12.197 1.00 0.00 H new ATOM 0 HD21 ASN A 26 62.692 5.778 9.132 1.00 0.00 H new ATOM 0 HD22 ASN A 26 62.730 5.091 10.759 1.00 0.00 H new ATOM 369 N ALA A 27 64.962 4.947 14.711 1.00 0.00 N ATOM 370 CA ALA A 27 65.367 4.957 16.115 1.00 0.00 C ATOM 371 C ALA A 27 66.836 5.368 16.201 1.00 0.00 C ATOM 372 O ALA A 27 67.178 6.401 16.781 1.00 0.00 O ATOM 373 CB ALA A 27 65.153 3.574 16.727 1.00 0.00 C ATOM 0 H ALA A 27 64.479 4.097 14.422 1.00 0.00 H new ATOM 0 HA ALA A 27 64.763 5.671 16.674 1.00 0.00 H new ATOM 0 HB1 ALA A 27 65.457 3.588 17.774 1.00 0.00 H new ATOM 0 HB2 ALA A 27 64.099 3.305 16.659 1.00 0.00 H new ATOM 0 HB3 ALA A 27 65.750 2.840 16.186 1.00 0.00 H new ATOM 379 N GLU A 28 67.681 4.561 15.594 1.00 0.00 N ATOM 380 CA GLU A 28 69.120 4.832 15.562 1.00 0.00 C ATOM 381 C GLU A 28 69.434 6.098 14.753 1.00 0.00 C ATOM 382 O GLU A 28 70.229 6.934 15.184 1.00 0.00 O ATOM 383 CB GLU A 28 69.914 3.648 14.951 1.00 0.00 C ATOM 384 CG GLU A 28 69.026 2.741 14.064 1.00 0.00 C ATOM 385 CD GLU A 28 69.879 1.727 13.306 1.00 0.00 C ATOM 386 OE1 GLU A 28 70.416 2.077 12.270 1.00 0.00 O ATOM 387 OE2 GLU A 28 69.941 0.595 13.755 1.00 0.00 O ATOM 0 H GLU A 28 67.404 3.706 15.112 1.00 0.00 H new ATOM 0 HA GLU A 28 69.427 4.974 16.598 1.00 0.00 H new ATOM 0 HB2 GLU A 28 70.741 4.036 14.357 1.00 0.00 H new ATOM 0 HB3 GLU A 28 70.350 3.053 15.754 1.00 0.00 H new ATOM 0 HG2 GLU A 28 68.297 2.219 14.684 1.00 0.00 H new ATOM 0 HG3 GLU A 28 68.465 3.352 13.357 1.00 0.00 H new ATOM 394 N ASP A 29 68.822 6.224 13.577 1.00 0.00 N ATOM 395 CA ASP A 29 69.066 7.381 12.707 1.00 0.00 C ATOM 396 C ASP A 29 68.440 8.652 13.291 1.00 0.00 C ATOM 397 O ASP A 29 67.919 8.633 14.407 1.00 0.00 O ATOM 398 CB ASP A 29 68.493 7.110 11.310 1.00 0.00 C ATOM 399 CG ASP A 29 68.659 5.635 10.959 1.00 0.00 C ATOM 400 OD1 ASP A 29 69.706 5.089 11.272 1.00 0.00 O ATOM 401 OD2 ASP A 29 67.743 5.074 10.382 1.00 0.00 O ATOM 0 H ASP A 29 68.157 5.546 13.203 1.00 0.00 H new ATOM 0 HA ASP A 29 70.143 7.535 12.635 1.00 0.00 H new ATOM 0 HB2 ASP A 29 67.438 7.383 11.281 1.00 0.00 H new ATOM 0 HB3 ASP A 29 69.003 7.728 10.572 1.00 0.00 H new ATOM 406 N TYR A 30 68.516 9.755 12.532 1.00 0.00 N ATOM 407 CA TYR A 30 67.972 11.046 12.973 1.00 0.00 C ATOM 408 C TYR A 30 66.495 10.920 13.328 1.00 0.00 C ATOM 409 O TYR A 30 65.746 10.239 12.625 1.00 0.00 O ATOM 410 CB TYR A 30 68.131 12.080 11.854 1.00 0.00 C ATOM 411 CG TYR A 30 69.622 12.285 11.554 1.00 0.00 C ATOM 412 CD1 TYR A 30 70.357 13.230 12.278 1.00 0.00 C ATOM 413 CD2 TYR A 30 70.243 11.526 10.557 1.00 0.00 C ATOM 414 CE1 TYR A 30 71.717 13.416 12.003 1.00 0.00 C ATOM 415 CE2 TYR A 30 71.603 11.711 10.283 1.00 0.00 C ATOM 416 CZ TYR A 30 72.341 12.658 11.005 1.00 0.00 C ATOM 417 OH TYR A 30 73.683 12.840 10.734 1.00 0.00 O ATOM 0 H TYR A 30 68.950 9.778 11.609 1.00 0.00 H new ATOM 0 HA TYR A 30 68.521 11.364 13.859 1.00 0.00 H new ATOM 0 HB2 TYR A 30 67.612 11.743 10.957 1.00 0.00 H new ATOM 0 HB3 TYR A 30 67.676 13.025 12.150 1.00 0.00 H new ATOM 0 HD1 TYR A 30 69.876 13.815 13.048 1.00 0.00 H new ATOM 0 HD2 TYR A 30 69.674 10.798 9.999 1.00 0.00 H new ATOM 0 HE1 TYR A 30 72.285 14.145 12.561 1.00 0.00 H new ATOM 0 HE2 TYR A 30 72.084 11.124 9.515 1.00 0.00 H new ATOM 0 HH TYR A 30 73.957 12.234 10.014 1.00 0.00 H new ATOM 427 N LYS A 31 66.100 11.575 14.433 1.00 0.00 N ATOM 428 CA LYS A 31 64.720 11.535 14.920 1.00 0.00 C ATOM 429 C LYS A 31 63.895 12.651 14.271 1.00 0.00 C ATOM 430 O LYS A 31 63.072 13.297 14.922 1.00 0.00 O ATOM 431 CB LYS A 31 64.700 11.675 16.469 1.00 0.00 C ATOM 432 CG LYS A 31 65.415 10.472 17.145 1.00 0.00 C ATOM 433 CD LYS A 31 65.417 10.626 18.692 1.00 0.00 C ATOM 434 CE LYS A 31 66.092 9.412 19.364 1.00 0.00 C ATOM 435 NZ LYS A 31 66.081 9.602 20.841 1.00 0.00 N ATOM 0 H LYS A 31 66.726 12.141 15.006 1.00 0.00 H new ATOM 0 HA LYS A 31 64.277 10.577 14.649 1.00 0.00 H new ATOM 0 HB2 LYS A 31 65.190 12.604 16.760 1.00 0.00 H new ATOM 0 HB3 LYS A 31 63.670 11.734 16.819 1.00 0.00 H new ATOM 0 HG2 LYS A 31 64.914 9.544 16.869 1.00 0.00 H new ATOM 0 HG3 LYS A 31 66.440 10.402 16.781 1.00 0.00 H new ATOM 0 HD2 LYS A 31 65.942 11.540 18.970 1.00 0.00 H new ATOM 0 HD3 LYS A 31 64.393 10.724 19.053 1.00 0.00 H new ATOM 0 HE2 LYS A 31 65.565 8.495 19.099 1.00 0.00 H new ATOM 0 HE3 LYS A 31 67.116 9.306 19.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 66.535 8.786 21.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 66.601 10.469 21.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 65.099 9.683 21.173 1.00 0.00 H new ATOM 449 N HIS A 32 64.121 12.858 12.973 1.00 0.00 N ATOM 450 CA HIS A 32 63.394 13.879 12.220 1.00 0.00 C ATOM 451 C HIS A 32 62.037 13.362 11.761 1.00 0.00 C ATOM 452 O HIS A 32 61.073 14.124 11.684 1.00 0.00 O ATOM 453 CB HIS A 32 64.200 14.306 10.995 1.00 0.00 C ATOM 454 CG HIS A 32 65.031 15.514 11.330 1.00 0.00 C ATOM 455 ND1 HIS A 32 66.368 15.422 11.672 1.00 0.00 N ATOM 456 CD2 HIS A 32 64.723 16.854 11.379 1.00 0.00 C ATOM 457 CE1 HIS A 32 66.816 16.667 11.911 1.00 0.00 C ATOM 458 NE2 HIS A 32 65.856 17.580 11.747 1.00 0.00 N ATOM 0 H HIS A 32 64.801 12.333 12.423 1.00 0.00 H new ATOM 0 HA HIS A 32 63.243 14.732 12.882 1.00 0.00 H new ATOM 0 HB2 HIS A 32 64.844 13.489 10.669 1.00 0.00 H new ATOM 0 HB3 HIS A 32 63.528 14.533 10.167 1.00 0.00 H new ATOM 0 HD2 HIS A 32 63.753 17.279 11.165 1.00 0.00 H new ATOM 0 HE1 HIS A 32 67.830 16.900 12.201 1.00 0.00 H new ATOM 0 HE2 HIS A 32 65.934 18.590 11.865 1.00 0.00 H new ATOM 466 N THR A 33 61.980 12.067 11.451 1.00 0.00 N ATOM 467 CA THR A 33 60.747 11.441 10.981 1.00 0.00 C ATOM 468 C THR A 33 59.819 11.137 12.146 1.00 0.00 C ATOM 469 O THR A 33 58.663 10.783 11.946 1.00 0.00 O ATOM 470 CB THR A 33 61.076 10.135 10.252 1.00 0.00 C ATOM 471 OG1 THR A 33 62.029 9.410 11.013 1.00 0.00 O ATOM 472 CG2 THR A 33 61.643 10.431 8.858 1.00 0.00 C ATOM 0 H THR A 33 62.775 11.431 11.517 1.00 0.00 H new ATOM 0 HA THR A 33 60.249 12.133 10.302 1.00 0.00 H new ATOM 0 HB THR A 33 60.166 9.546 10.138 1.00 0.00 H new ATOM 0 HG1 THR A 33 62.802 9.195 10.450 1.00 0.00 H new ATOM 0 HG21 THR A 33 61.872 9.493 8.352 1.00 0.00 H new ATOM 0 HG22 THR A 33 60.907 10.987 8.277 1.00 0.00 H new ATOM 0 HG23 THR A 33 62.553 11.023 8.954 1.00 0.00 H new ATOM 480 N ASP A 34 60.331 11.265 13.364 1.00 0.00 N ATOM 481 CA ASP A 34 59.512 10.986 14.545 1.00 0.00 C ATOM 482 C ASP A 34 58.388 12.011 14.668 1.00 0.00 C ATOM 483 O ASP A 34 57.273 11.682 15.074 1.00 0.00 O ATOM 484 CB ASP A 34 60.376 11.011 15.813 1.00 0.00 C ATOM 485 CG ASP A 34 61.069 9.665 16.017 1.00 0.00 C ATOM 486 OD1 ASP A 34 60.377 8.690 16.233 1.00 0.00 O ATOM 487 OD2 ASP A 34 62.281 9.631 15.941 1.00 0.00 O ATOM 0 H ASP A 34 61.289 11.554 13.562 1.00 0.00 H new ATOM 0 HA ASP A 34 59.076 9.993 14.432 1.00 0.00 H new ATOM 0 HB2 ASP A 34 61.122 11.802 15.736 1.00 0.00 H new ATOM 0 HB3 ASP A 34 59.755 11.241 16.679 1.00 0.00 H new ATOM 492 N MET A 35 58.693 13.254 14.311 1.00 0.00 N ATOM 493 CA MET A 35 57.701 14.327 14.384 1.00 0.00 C ATOM 494 C MET A 35 56.609 14.126 13.337 1.00 0.00 C ATOM 495 O MET A 35 55.424 14.305 13.628 1.00 0.00 O ATOM 496 CB MET A 35 58.381 15.693 14.161 1.00 0.00 C ATOM 497 CG MET A 35 59.281 16.066 15.357 1.00 0.00 C ATOM 498 SD MET A 35 60.202 17.580 14.972 1.00 0.00 S ATOM 499 CE MET A 35 61.338 17.550 16.385 1.00 0.00 C ATOM 0 H MET A 35 59.610 13.544 13.971 1.00 0.00 H new ATOM 0 HA MET A 35 57.247 14.304 15.375 1.00 0.00 H new ATOM 0 HB2 MET A 35 58.977 15.662 13.249 1.00 0.00 H new ATOM 0 HB3 MET A 35 57.622 16.462 14.019 1.00 0.00 H new ATOM 0 HG2 MET A 35 58.674 16.214 16.250 1.00 0.00 H new ATOM 0 HG3 MET A 35 59.973 15.252 15.573 1.00 0.00 H new ATOM 0 HE1 MET A 35 62.003 18.413 16.336 1.00 0.00 H new ATOM 0 HE2 MET A 35 60.766 17.585 17.312 1.00 0.00 H new ATOM 0 HE3 MET A 35 61.929 16.635 16.357 1.00 0.00 H new ATOM 509 N ASP A 36 57.024 13.755 12.123 1.00 0.00 N ATOM 510 CA ASP A 36 56.091 13.531 11.018 1.00 0.00 C ATOM 511 C ASP A 36 55.462 12.147 11.112 1.00 0.00 C ATOM 512 O ASP A 36 56.134 11.187 11.480 1.00 0.00 O ATOM 513 CB ASP A 36 56.831 13.665 9.685 1.00 0.00 C ATOM 514 CG ASP A 36 57.421 15.067 9.547 1.00 0.00 C ATOM 515 OD1 ASP A 36 56.662 16.018 9.644 1.00 0.00 O ATOM 516 OD2 ASP A 36 58.620 15.166 9.338 1.00 0.00 O ATOM 0 H ASP A 36 58.003 13.603 11.881 1.00 0.00 H new ATOM 0 HA ASP A 36 55.299 14.278 11.079 1.00 0.00 H new ATOM 0 HB2 ASP A 36 57.625 12.921 9.625 1.00 0.00 H new ATOM 0 HB3 ASP A 36 56.147 13.468 8.860 1.00 0.00 H new ATOM 521 N LEU A 37 54.175 12.068 10.766 1.00 0.00 N ATOM 522 CA LEU A 37 53.429 10.806 10.800 1.00 0.00 C ATOM 523 C LEU A 37 53.474 10.145 9.429 1.00 0.00 C ATOM 524 O LEU A 37 52.678 9.249 9.143 1.00 0.00 O ATOM 525 CB LEU A 37 51.954 11.060 11.180 1.00 0.00 C ATOM 526 CG LEU A 37 51.802 12.068 12.373 1.00 0.00 C ATOM 527 CD1 LEU A 37 50.331 12.149 12.818 1.00 0.00 C ATOM 528 CD2 LEU A 37 52.649 11.660 13.598 1.00 0.00 C ATOM 0 H LEU A 37 53.624 12.869 10.457 1.00 0.00 H new ATOM 0 HA LEU A 37 53.888 10.156 11.545 1.00 0.00 H new ATOM 0 HB2 LEU A 37 51.421 11.448 10.312 1.00 0.00 H new ATOM 0 HB3 LEU A 37 51.483 10.114 11.447 1.00 0.00 H new ATOM 0 HG LEU A 37 52.153 13.033 12.009 1.00 0.00 H new ATOM 0 HD11 LEU A 37 50.240 12.852 13.646 1.00 0.00 H new ATOM 0 HD12 LEU A 37 49.717 12.489 11.984 1.00 0.00 H new ATOM 0 HD13 LEU A 37 49.993 11.164 13.139 1.00 0.00 H new ATOM 0 HD21 LEU A 37 52.509 12.389 14.396 1.00 0.00 H new ATOM 0 HD22 LEU A 37 52.335 10.676 13.946 1.00 0.00 H new ATOM 0 HD23 LEU A 37 53.702 11.626 13.318 1.00 0.00 H new ATOM 540 N THR A 38 54.424 10.589 8.599 1.00 0.00 N ATOM 541 CA THR A 38 54.595 10.042 7.252 1.00 0.00 C ATOM 542 C THR A 38 55.418 8.756 7.299 1.00 0.00 C ATOM 543 O THR A 38 56.085 8.474 8.295 1.00 0.00 O ATOM 544 CB THR A 38 55.302 11.066 6.353 1.00 0.00 C ATOM 545 OG1 THR A 38 56.416 11.613 7.046 1.00 0.00 O ATOM 546 CG2 THR A 38 54.334 12.192 5.966 1.00 0.00 C ATOM 0 H THR A 38 55.086 11.327 8.838 1.00 0.00 H new ATOM 0 HA THR A 38 53.609 9.820 6.844 1.00 0.00 H new ATOM 0 HB THR A 38 55.642 10.567 5.446 1.00 0.00 H new ATOM 0 HG1 THR A 38 56.870 12.266 6.473 1.00 0.00 H new ATOM 0 HG21 THR A 38 54.848 12.911 5.329 1.00 0.00 H new ATOM 0 HG22 THR A 38 53.484 11.772 5.427 1.00 0.00 H new ATOM 0 HG23 THR A 38 53.981 12.694 6.867 1.00 0.00 H new ATOM 554 N TYR A 39 55.362 7.993 6.206 1.00 0.00 N ATOM 555 CA TYR A 39 56.099 6.736 6.099 1.00 0.00 C ATOM 556 C TYR A 39 57.565 7.007 5.788 1.00 0.00 C ATOM 557 O TYR A 39 57.890 7.987 5.115 1.00 0.00 O ATOM 558 CB TYR A 39 55.498 5.879 4.984 1.00 0.00 C ATOM 559 CG TYR A 39 54.061 5.490 5.351 1.00 0.00 C ATOM 560 CD1 TYR A 39 53.814 4.310 6.066 1.00 0.00 C ATOM 561 CD2 TYR A 39 52.993 6.308 4.966 1.00 0.00 C ATOM 562 CE1 TYR A 39 52.502 3.952 6.393 1.00 0.00 C ATOM 563 CE2 TYR A 39 51.684 5.950 5.293 1.00 0.00 C ATOM 564 CZ TYR A 39 51.436 4.771 6.005 1.00 0.00 C ATOM 565 OH TYR A 39 50.142 4.418 6.328 1.00 0.00 O ATOM 0 H TYR A 39 54.811 8.226 5.380 1.00 0.00 H new ATOM 0 HA TYR A 39 56.027 6.208 7.050 1.00 0.00 H new ATOM 0 HB2 TYR A 39 55.507 6.430 4.043 1.00 0.00 H new ATOM 0 HB3 TYR A 39 56.101 4.983 4.835 1.00 0.00 H new ATOM 0 HD1 TYR A 39 54.637 3.677 6.364 1.00 0.00 H new ATOM 0 HD2 TYR A 39 53.182 7.218 4.415 1.00 0.00 H new ATOM 0 HE1 TYR A 39 52.312 3.043 6.945 1.00 0.00 H new ATOM 0 HE2 TYR A 39 50.861 6.584 4.996 1.00 0.00 H new ATOM 0 HH TYR A 39 49.523 5.096 5.985 1.00 0.00 H new ATOM 575 N THR A 40 58.448 6.141 6.289 1.00 0.00 N ATOM 576 CA THR A 40 59.881 6.310 6.060 1.00 0.00 C ATOM 577 C THR A 40 60.190 6.284 4.566 1.00 0.00 C ATOM 578 O THR A 40 59.802 5.348 3.863 1.00 0.00 O ATOM 579 CB THR A 40 60.667 5.183 6.764 1.00 0.00 C ATOM 580 OG1 THR A 40 60.388 5.209 8.158 1.00 0.00 O ATOM 581 CG2 THR A 40 62.190 5.315 6.532 1.00 0.00 C ATOM 0 H THR A 40 58.199 5.326 6.849 1.00 0.00 H new ATOM 0 HA THR A 40 60.182 7.274 6.470 1.00 0.00 H new ATOM 0 HB THR A 40 60.348 4.232 6.337 1.00 0.00 H new ATOM 0 HG1 THR A 40 60.184 4.302 8.468 1.00 0.00 H new ATOM 0 HG21 THR A 40 62.708 4.503 7.043 1.00 0.00 H new ATOM 0 HG22 THR A 40 62.401 5.264 5.464 1.00 0.00 H new ATOM 0 HG23 THR A 40 62.536 6.271 6.925 1.00 0.00 H new ATOM 589 N ASP A 41 60.893 7.322 4.100 1.00 0.00 N ATOM 590 CA ASP A 41 61.266 7.444 2.689 1.00 0.00 C ATOM 591 C ASP A 41 62.544 6.667 2.398 1.00 0.00 C ATOM 592 O ASP A 41 63.597 6.944 2.971 1.00 0.00 O ATOM 593 CB ASP A 41 61.472 8.920 2.336 1.00 0.00 C ATOM 594 CG ASP A 41 61.808 9.061 0.853 1.00 0.00 C ATOM 595 OD1 ASP A 41 60.989 8.658 0.042 1.00 0.00 O ATOM 596 OD2 ASP A 41 62.872 9.569 0.550 1.00 0.00 O ATOM 0 H ASP A 41 61.216 8.093 4.684 1.00 0.00 H new ATOM 0 HA ASP A 41 60.461 7.029 2.082 1.00 0.00 H new ATOM 0 HB2 ASP A 41 60.571 9.487 2.569 1.00 0.00 H new ATOM 0 HB3 ASP A 41 62.277 9.338 2.941 1.00 0.00 H new ATOM 601 N ARG A 42 62.441 5.691 1.502 1.00 0.00 N ATOM 602 CA ARG A 42 63.591 4.873 1.139 1.00 0.00 C ATOM 603 C ARG A 42 64.606 5.709 0.362 1.00 0.00 C ATOM 604 O ARG A 42 64.236 6.541 -0.467 1.00 0.00 O ATOM 605 CB ARG A 42 63.146 3.673 0.281 1.00 0.00 C ATOM 606 CG ARG A 42 62.251 2.700 1.103 1.00 0.00 C ATOM 607 CD ARG A 42 61.742 1.538 0.227 1.00 0.00 C ATOM 608 NE ARG A 42 62.866 0.751 -0.277 1.00 0.00 N ATOM 609 CZ ARG A 42 62.688 -0.280 -1.092 1.00 0.00 C ATOM 610 NH1 ARG A 42 61.487 -0.598 -1.491 1.00 0.00 N ATOM 611 NH2 ARG A 42 63.713 -0.976 -1.500 1.00 0.00 N ATOM 0 H ARG A 42 61.577 5.448 1.016 1.00 0.00 H new ATOM 0 HA ARG A 42 64.054 4.503 2.054 1.00 0.00 H new ATOM 0 HB2 ARG A 42 62.597 4.029 -0.591 1.00 0.00 H new ATOM 0 HB3 ARG A 42 64.023 3.141 -0.089 1.00 0.00 H new ATOM 0 HG2 ARG A 42 62.818 2.303 1.945 1.00 0.00 H new ATOM 0 HG3 ARG A 42 61.403 3.245 1.518 1.00 0.00 H new ATOM 0 HD2 ARG A 42 61.075 0.901 0.808 1.00 0.00 H new ATOM 0 HD3 ARG A 42 61.161 1.930 -0.608 1.00 0.00 H new ATOM 0 HE ARG A 42 63.813 1.002 0.006 1.00 0.00 H new ATOM 0 HH11 ARG A 42 60.684 -0.053 -1.176 1.00 0.00 H new ATOM 0 HH12 ARG A 42 61.351 -1.391 -2.118 1.00 0.00 H new ATOM 0 HH21 ARG A 42 64.653 -0.728 -1.192 1.00 0.00 H new ATOM 0 HH22 ARG A 42 63.574 -1.769 -2.127 1.00 0.00 H new ATOM 625 N ASP A 43 65.886 5.484 0.647 1.00 0.00 N ATOM 626 CA ASP A 43 66.955 6.223 -0.016 1.00 0.00 C ATOM 627 C ASP A 43 67.057 5.832 -1.486 1.00 0.00 C ATOM 628 O ASP A 43 66.970 4.655 -1.837 1.00 0.00 O ATOM 629 CB ASP A 43 68.286 5.947 0.685 1.00 0.00 C ATOM 630 CG ASP A 43 68.402 6.797 1.948 1.00 0.00 C ATOM 631 OD1 ASP A 43 68.564 7.998 1.816 1.00 0.00 O ATOM 632 OD2 ASP A 43 68.326 6.230 3.027 1.00 0.00 O ATOM 0 H ASP A 43 66.207 4.798 1.330 1.00 0.00 H new ATOM 0 HA ASP A 43 66.724 7.287 0.042 1.00 0.00 H new ATOM 0 HB2 ASP A 43 68.358 4.890 0.941 1.00 0.00 H new ATOM 0 HB3 ASP A 43 69.113 6.169 0.011 1.00 0.00 H new ATOM 637 N TYR A 44 67.246 6.832 -2.341 1.00 0.00 N ATOM 638 CA TYR A 44 67.365 6.597 -3.774 1.00 0.00 C ATOM 639 C TYR A 44 68.578 5.725 -4.083 1.00 0.00 C ATOM 640 O TYR A 44 68.476 4.742 -4.816 1.00 0.00 O ATOM 641 CB TYR A 44 67.499 7.937 -4.498 1.00 0.00 C ATOM 642 CG TYR A 44 67.720 7.699 -5.994 1.00 0.00 C ATOM 643 CD1 TYR A 44 66.621 7.402 -6.814 1.00 0.00 C ATOM 644 CD2 TYR A 44 69.003 7.778 -6.549 1.00 0.00 C ATOM 645 CE1 TYR A 44 66.809 7.184 -8.181 1.00 0.00 C ATOM 646 CE2 TYR A 44 69.190 7.558 -7.920 1.00 0.00 C ATOM 647 CZ TYR A 44 68.094 7.261 -8.738 1.00 0.00 C ATOM 648 OH TYR A 44 68.276 7.046 -10.088 1.00 0.00 O ATOM 0 H TYR A 44 67.320 7.811 -2.066 1.00 0.00 H new ATOM 0 HA TYR A 44 66.471 6.077 -4.117 1.00 0.00 H new ATOM 0 HB2 TYR A 44 66.601 8.535 -4.344 1.00 0.00 H new ATOM 0 HB3 TYR A 44 68.333 8.503 -4.083 1.00 0.00 H new ATOM 0 HD1 TYR A 44 65.630 7.342 -6.389 1.00 0.00 H new ATOM 0 HD2 TYR A 44 69.850 8.009 -5.919 1.00 0.00 H new ATOM 0 HE1 TYR A 44 65.962 6.955 -8.811 1.00 0.00 H new ATOM 0 HE2 TYR A 44 70.181 7.618 -8.346 1.00 0.00 H new ATOM 0 HH TYR A 44 69.226 7.138 -10.309 1.00 0.00 H new ATOM 658 N LYS A 45 69.724 6.092 -3.519 1.00 0.00 N ATOM 659 CA LYS A 45 70.946 5.334 -3.751 1.00 0.00 C ATOM 660 C LYS A 45 70.827 3.954 -3.118 1.00 0.00 C ATOM 661 O LYS A 45 70.425 3.836 -1.959 1.00 0.00 O ATOM 662 CB LYS A 45 72.154 6.076 -3.141 1.00 0.00 C ATOM 663 CG LYS A 45 73.481 5.644 -3.824 1.00 0.00 C ATOM 664 CD LYS A 45 74.687 6.416 -3.228 1.00 0.00 C ATOM 665 CE LYS A 45 76.000 5.973 -3.903 1.00 0.00 C ATOM 666 NZ LYS A 45 76.281 4.550 -3.561 1.00 0.00 N ATOM 0 H LYS A 45 69.831 6.900 -2.905 1.00 0.00 H new ATOM 0 HA LYS A 45 71.095 5.229 -4.826 1.00 0.00 H new ATOM 0 HB2 LYS A 45 72.018 7.152 -3.253 1.00 0.00 H new ATOM 0 HB3 LYS A 45 72.208 5.871 -2.072 1.00 0.00 H new ATOM 0 HG2 LYS A 45 73.630 4.572 -3.693 1.00 0.00 H new ATOM 0 HG3 LYS A 45 73.420 5.829 -4.896 1.00 0.00 H new ATOM 0 HD2 LYS A 45 74.544 7.488 -3.366 1.00 0.00 H new ATOM 0 HD3 LYS A 45 74.745 6.238 -2.154 1.00 0.00 H new ATOM 0 HE2 LYS A 45 75.923 6.090 -4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 45 76.823 6.607 -3.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 77.274 4.330 -3.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 76.106 4.395 -2.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 75.659 3.930 -4.118 1.00 0.00 H new ATOM 680 N ASN A 46 71.173 2.920 -3.899 1.00 0.00 N ATOM 681 CA ASN A 46 71.110 1.524 -3.440 1.00 0.00 C ATOM 682 C ASN A 46 72.175 0.688 -4.147 1.00 0.00 C ATOM 683 O ASN A 46 72.265 -0.525 -3.948 1.00 0.00 O ATOM 684 CB ASN A 46 69.721 0.938 -3.736 1.00 0.00 C ATOM 685 CG ASN A 46 68.662 1.615 -2.871 1.00 0.00 C ATOM 686 OD1 ASN A 46 68.703 1.510 -1.646 1.00 0.00 O ATOM 687 ND2 ASN A 46 67.714 2.310 -3.439 1.00 0.00 N ATOM 0 H ASN A 46 71.502 3.026 -4.859 1.00 0.00 H new ATOM 0 HA ASN A 46 71.292 1.501 -2.366 1.00 0.00 H new ATOM 0 HB2 ASN A 46 69.479 1.073 -4.790 1.00 0.00 H new ATOM 0 HB3 ASN A 46 69.724 -0.135 -3.545 1.00 0.00 H new ATOM 0 HD21 ASN A 46 67.005 2.768 -2.867 1.00 0.00 H new ATOM 0 HD22 ASN A 46 67.683 2.395 -4.455 1.00 0.00 H new ATOM 694 N CYS A 47 72.982 1.342 -4.976 1.00 0.00 N ATOM 695 CA CYS A 47 74.030 0.645 -5.709 1.00 0.00 C ATOM 696 C CYS A 47 75.033 0.009 -4.750 1.00 0.00 C ATOM 697 O CYS A 47 75.399 -1.157 -4.917 1.00 0.00 O ATOM 698 CB CYS A 47 74.756 1.625 -6.631 1.00 0.00 C ATOM 699 SG CYS A 47 73.596 2.264 -7.865 1.00 0.00 S ATOM 0 H CYS A 47 72.931 2.345 -5.155 1.00 0.00 H new ATOM 0 HA CYS A 47 73.567 -0.144 -6.302 1.00 0.00 H new ATOM 0 HB2 CYS A 47 75.174 2.447 -6.049 1.00 0.00 H new ATOM 0 HB3 CYS A 47 75.591 1.127 -7.124 1.00 0.00 H new ATOM 0 HG CYS A 47 74.212 3.099 -8.648 1.00 0.00 H new ATOM 705 N GLU A 48 75.466 0.781 -3.748 1.00 0.00 N ATOM 706 CA GLU A 48 76.427 0.284 -2.760 1.00 0.00 C ATOM 707 C GLU A 48 75.713 -0.618 -1.754 1.00 0.00 C ATOM 708 O GLU A 48 74.607 -0.315 -1.305 1.00 0.00 O ATOM 709 CB GLU A 48 77.095 1.476 -2.032 1.00 0.00 C ATOM 710 CG GLU A 48 78.368 1.044 -1.256 1.00 0.00 C ATOM 711 CD GLU A 48 78.938 2.221 -0.465 1.00 0.00 C ATOM 712 OE1 GLU A 48 78.572 3.350 -0.750 1.00 0.00 O ATOM 713 OE2 GLU A 48 79.755 1.969 0.405 1.00 0.00 O ATOM 0 H GLU A 48 75.168 1.745 -3.601 1.00 0.00 H new ATOM 0 HA GLU A 48 77.199 -0.295 -3.267 1.00 0.00 H new ATOM 0 HB2 GLU A 48 77.357 2.244 -2.759 1.00 0.00 H new ATOM 0 HB3 GLU A 48 76.382 1.923 -1.339 1.00 0.00 H new ATOM 0 HG2 GLU A 48 78.127 0.225 -0.578 1.00 0.00 H new ATOM 0 HG3 GLU A 48 79.117 0.670 -1.954 1.00 0.00 H new ATOM 720 N SER A 49 76.365 -1.723 -1.404 1.00 0.00 N ATOM 721 CA SER A 49 75.803 -2.672 -0.448 1.00 0.00 C ATOM 722 C SER A 49 76.859 -3.691 -0.019 1.00 0.00 C ATOM 723 O SER A 49 77.225 -4.583 -0.789 1.00 0.00 O ATOM 724 CB SER A 49 74.611 -3.387 -1.075 1.00 0.00 C ATOM 725 OG SER A 49 74.583 -4.735 -0.628 1.00 0.00 O ATOM 0 H SER A 49 77.282 -1.983 -1.767 1.00 0.00 H new ATOM 0 HA SER A 49 75.472 -2.126 0.436 1.00 0.00 H new ATOM 0 HB2 SER A 49 73.685 -2.882 -0.802 1.00 0.00 H new ATOM 0 HB3 SER A 49 74.683 -3.354 -2.162 1.00 0.00 H new ATOM 0 HG SER A 49 74.332 -5.321 -1.372 1.00 0.00 H new ATOM 731 N TYR A 50 77.349 -3.532 1.210 1.00 0.00 N ATOM 732 CA TYR A 50 78.378 -4.416 1.752 1.00 0.00 C ATOM 733 C TYR A 50 77.760 -5.734 2.181 1.00 0.00 C ATOM 734 O TYR A 50 78.248 -6.802 1.815 1.00 0.00 O ATOM 735 CB TYR A 50 79.071 -3.743 2.948 1.00 0.00 C ATOM 736 CG TYR A 50 80.469 -4.347 3.145 1.00 0.00 C ATOM 737 CD1 TYR A 50 81.554 -3.841 2.420 1.00 0.00 C ATOM 738 CD2 TYR A 50 80.661 -5.405 4.045 1.00 0.00 C ATOM 739 CE1 TYR A 50 82.831 -4.389 2.597 1.00 0.00 C ATOM 740 CE2 TYR A 50 81.939 -5.949 4.223 1.00 0.00 C ATOM 741 CZ TYR A 50 83.024 -5.443 3.499 1.00 0.00 C ATOM 742 OH TYR A 50 84.284 -5.979 3.672 1.00 0.00 O ATOM 0 H TYR A 50 77.048 -2.797 1.850 1.00 0.00 H new ATOM 0 HA TYR A 50 79.120 -4.612 0.978 1.00 0.00 H new ATOM 0 HB2 TYR A 50 79.149 -2.669 2.778 1.00 0.00 H new ATOM 0 HB3 TYR A 50 78.475 -3.880 3.850 1.00 0.00 H new ATOM 0 HD1 TYR A 50 81.407 -3.028 1.724 1.00 0.00 H new ATOM 0 HD2 TYR A 50 79.823 -5.800 4.601 1.00 0.00 H new ATOM 0 HE1 TYR A 50 83.668 -3.998 2.037 1.00 0.00 H new ATOM 0 HE2 TYR A 50 82.087 -6.760 4.920 1.00 0.00 H new ATOM 0 HH TYR A 50 84.244 -6.701 4.334 1.00 0.00 H new ATOM 752 N HIS A 51 76.679 -5.640 2.955 1.00 0.00 N ATOM 753 CA HIS A 51 75.980 -6.816 3.445 1.00 0.00 C ATOM 754 C HIS A 51 74.595 -6.438 3.947 1.00 0.00 C ATOM 755 O HIS A 51 74.455 -5.871 5.032 1.00 0.00 O ATOM 756 CB HIS A 51 76.769 -7.464 4.590 1.00 0.00 C ATOM 757 CG HIS A 51 77.622 -8.579 4.055 1.00 0.00 C ATOM 758 ND1 HIS A 51 78.987 -8.434 3.843 1.00 0.00 N ATOM 759 CD2 HIS A 51 77.321 -9.862 3.676 1.00 0.00 C ATOM 760 CE1 HIS A 51 79.447 -9.603 3.361 1.00 0.00 C ATOM 761 NE2 HIS A 51 78.472 -10.506 3.238 1.00 0.00 N ATOM 0 H HIS A 51 76.271 -4.754 3.254 1.00 0.00 H new ATOM 0 HA HIS A 51 75.886 -7.524 2.621 1.00 0.00 H new ATOM 0 HB2 HIS A 51 77.395 -6.718 5.080 1.00 0.00 H new ATOM 0 HB3 HIS A 51 76.083 -7.849 5.344 1.00 0.00 H new ATOM 0 HD1 HIS A 51 79.539 -7.595 4.020 1.00 0.00 H new ATOM 0 HD2 HIS A 51 76.337 -10.306 3.712 1.00 0.00 H new ATOM 0 HE1 HIS A 51 80.480 -9.788 3.105 1.00 0.00 H new ATOM 769 N LYS A 52 73.584 -6.759 3.150 1.00 0.00 N ATOM 770 CA LYS A 52 72.197 -6.472 3.515 1.00 0.00 C ATOM 771 C LYS A 52 71.737 -7.460 4.587 1.00 0.00 C ATOM 772 O LYS A 52 70.896 -8.328 4.347 1.00 0.00 O ATOM 773 CB LYS A 52 71.278 -6.591 2.289 1.00 0.00 C ATOM 774 CG LYS A 52 71.636 -5.521 1.225 1.00 0.00 C ATOM 775 CD LYS A 52 70.695 -5.622 -0.003 1.00 0.00 C ATOM 776 CE LYS A 52 71.098 -4.595 -1.079 1.00 0.00 C ATOM 777 NZ LYS A 52 70.114 -4.644 -2.192 1.00 0.00 N ATOM 0 H LYS A 52 73.695 -7.218 2.246 1.00 0.00 H new ATOM 0 HA LYS A 52 72.142 -5.453 3.898 1.00 0.00 H new ATOM 0 HB2 LYS A 52 71.370 -7.587 1.855 1.00 0.00 H new ATOM 0 HB3 LYS A 52 70.239 -6.472 2.595 1.00 0.00 H new ATOM 0 HG2 LYS A 52 71.561 -4.526 1.665 1.00 0.00 H new ATOM 0 HG3 LYS A 52 72.670 -5.651 0.907 1.00 0.00 H new ATOM 0 HD2 LYS A 52 70.737 -6.629 -0.419 1.00 0.00 H new ATOM 0 HD3 LYS A 52 69.664 -5.448 0.306 1.00 0.00 H new ATOM 0 HE2 LYS A 52 71.130 -3.594 -0.650 1.00 0.00 H new ATOM 0 HE3 LYS A 52 72.099 -4.814 -1.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 70.381 -3.953 -2.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 70.105 -5.598 -2.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 69.167 -4.415 -1.828 1.00 0.00 H new ATOM 791 N CYS A 53 72.326 -7.329 5.763 1.00 0.00 N ATOM 792 CA CYS A 53 72.015 -8.212 6.886 1.00 0.00 C ATOM 793 C CYS A 53 70.620 -7.945 7.437 1.00 0.00 C ATOM 794 O CYS A 53 69.715 -8.754 7.231 1.00 0.00 O ATOM 795 CB CYS A 53 73.041 -8.015 8.005 1.00 0.00 C ATOM 796 SG CYS A 53 74.526 -8.988 7.651 1.00 0.00 S ATOM 0 H CYS A 53 73.027 -6.617 5.971 1.00 0.00 H new ATOM 0 HA CYS A 53 72.052 -9.238 6.519 1.00 0.00 H new ATOM 0 HB2 CYS A 53 73.299 -6.960 8.093 1.00 0.00 H new ATOM 0 HB3 CYS A 53 72.614 -8.320 8.960 1.00 0.00 H new ATOM 0 HG CYS A 53 75.395 -8.816 8.603 1.00 0.00 H new ATOM 802 N SER A 54 70.469 -6.807 8.133 1.00 0.00 N ATOM 803 CA SER A 54 69.194 -6.415 8.731 1.00 0.00 C ATOM 804 C SER A 54 68.420 -5.496 7.794 1.00 0.00 C ATOM 805 O SER A 54 68.375 -4.285 7.997 1.00 0.00 O ATOM 806 CB SER A 54 69.452 -5.697 10.051 1.00 0.00 C ATOM 807 OG SER A 54 70.029 -6.609 10.979 1.00 0.00 O ATOM 0 H SER A 54 71.225 -6.141 8.293 1.00 0.00 H new ATOM 0 HA SER A 54 68.600 -7.312 8.907 1.00 0.00 H new ATOM 0 HB2 SER A 54 70.120 -4.850 9.893 1.00 0.00 H new ATOM 0 HB3 SER A 54 68.519 -5.297 10.449 1.00 0.00 H new ATOM 0 HG SER A 54 70.197 -6.149 11.828 1.00 0.00 H new ATOM 813 N ASP A 55 67.832 -6.106 6.764 1.00 0.00 N ATOM 814 CA ASP A 55 67.045 -5.392 5.732 1.00 0.00 C ATOM 815 C ASP A 55 66.016 -4.443 6.359 1.00 0.00 C ATOM 816 O ASP A 55 65.648 -3.428 5.766 1.00 0.00 O ATOM 817 CB ASP A 55 66.321 -6.416 4.830 1.00 0.00 C ATOM 818 CG ASP A 55 67.310 -7.482 4.357 1.00 0.00 C ATOM 819 OD1 ASP A 55 68.493 -7.206 4.400 1.00 0.00 O ATOM 820 OD2 ASP A 55 66.873 -8.567 4.001 1.00 0.00 O ATOM 0 H ASP A 55 67.883 -7.113 6.613 1.00 0.00 H new ATOM 0 HA ASP A 55 67.737 -4.794 5.139 1.00 0.00 H new ATOM 0 HB2 ASP A 55 65.504 -6.884 5.379 1.00 0.00 H new ATOM 0 HB3 ASP A 55 65.880 -5.910 3.971 1.00 0.00 H new ATOM 825 N LEU A 56 65.577 -4.773 7.564 1.00 0.00 N ATOM 826 CA LEU A 56 64.614 -3.948 8.285 1.00 0.00 C ATOM 827 C LEU A 56 65.251 -2.600 8.612 1.00 0.00 C ATOM 828 O LEU A 56 64.619 -1.560 8.420 1.00 0.00 O ATOM 829 CB LEU A 56 64.175 -4.651 9.595 1.00 0.00 C ATOM 830 CG LEU A 56 63.764 -6.149 9.353 1.00 0.00 C ATOM 831 CD1 LEU A 56 63.301 -6.815 10.655 1.00 0.00 C ATOM 832 CD2 LEU A 56 62.628 -6.280 8.320 1.00 0.00 C ATOM 0 H LEU A 56 65.873 -5.610 8.067 1.00 0.00 H new ATOM 0 HA LEU A 56 63.734 -3.797 7.659 1.00 0.00 H new ATOM 0 HB2 LEU A 56 64.990 -4.611 10.318 1.00 0.00 H new ATOM 0 HB3 LEU A 56 63.335 -4.111 10.032 1.00 0.00 H new ATOM 0 HG LEU A 56 64.656 -6.646 8.972 1.00 0.00 H new ATOM 0 HD11 LEU A 56 63.023 -7.850 10.456 1.00 0.00 H new ATOM 0 HD12 LEU A 56 64.111 -6.791 11.384 1.00 0.00 H new ATOM 0 HD13 LEU A 56 62.439 -6.278 11.052 1.00 0.00 H new ATOM 0 HD21 LEU A 56 62.378 -7.332 8.186 1.00 0.00 H new ATOM 0 HD22 LEU A 56 61.750 -5.741 8.675 1.00 0.00 H new ATOM 0 HD23 LEU A 56 62.952 -5.860 7.368 1.00 0.00 H new ATOM 844 N CYS A 57 66.515 -2.631 9.078 1.00 0.00 N ATOM 845 CA CYS A 57 67.271 -1.422 9.405 1.00 0.00 C ATOM 846 C CYS A 57 68.071 -1.001 8.181 1.00 0.00 C ATOM 847 O CYS A 57 68.969 -1.712 7.737 1.00 0.00 O ATOM 848 CB CYS A 57 68.173 -1.729 10.601 1.00 0.00 C ATOM 849 SG CYS A 57 69.406 -0.411 10.879 1.00 0.00 S ATOM 0 H CYS A 57 67.033 -3.496 9.235 1.00 0.00 H new ATOM 0 HA CYS A 57 66.612 -0.597 9.675 1.00 0.00 H new ATOM 0 HB2 CYS A 57 67.562 -1.849 11.495 1.00 0.00 H new ATOM 0 HB3 CYS A 57 68.685 -2.677 10.436 1.00 0.00 H new ATOM 0 HG CYS A 57 70.578 -0.944 11.056 1.00 0.00 H new ATOM 854 N GLN A 58 67.699 0.130 7.609 1.00 0.00 N ATOM 855 CA GLN A 58 68.352 0.621 6.397 1.00 0.00 C ATOM 856 C GLN A 58 69.794 1.052 6.647 1.00 0.00 C ATOM 857 O GLN A 58 70.630 0.972 5.753 1.00 0.00 O ATOM 858 CB GLN A 58 67.570 1.804 5.796 1.00 0.00 C ATOM 859 CG GLN A 58 66.961 2.686 6.899 1.00 0.00 C ATOM 860 CD GLN A 58 66.644 4.069 6.340 1.00 0.00 C ATOM 861 OE1 GLN A 58 66.229 4.195 5.190 1.00 0.00 O ATOM 862 NE2 GLN A 58 66.818 5.119 7.093 1.00 0.00 N ATOM 0 H GLN A 58 66.951 0.728 7.959 1.00 0.00 H new ATOM 0 HA GLN A 58 68.363 -0.212 5.694 1.00 0.00 H new ATOM 0 HB2 GLN A 58 68.234 2.403 5.173 1.00 0.00 H new ATOM 0 HB3 GLN A 58 66.778 1.428 5.148 1.00 0.00 H new ATOM 0 HG2 GLN A 58 66.053 2.224 7.287 1.00 0.00 H new ATOM 0 HG3 GLN A 58 67.657 2.772 7.734 1.00 0.00 H new ATOM 0 HE21 GLN A 58 67.163 5.011 8.047 1.00 0.00 H new ATOM 0 HE22 GLN A 58 66.610 6.048 6.728 1.00 0.00 H new ATOM 871 N TYR A 59 70.067 1.542 7.848 1.00 0.00 N ATOM 872 CA TYR A 59 71.399 2.029 8.202 1.00 0.00 C ATOM 873 C TYR A 59 72.393 0.894 8.443 1.00 0.00 C ATOM 874 O TYR A 59 73.593 1.061 8.221 1.00 0.00 O ATOM 875 CB TYR A 59 71.295 2.905 9.438 1.00 0.00 C ATOM 876 CG TYR A 59 71.661 4.347 9.071 1.00 0.00 C ATOM 877 CD1 TYR A 59 70.699 5.178 8.493 1.00 0.00 C ATOM 878 CD2 TYR A 59 72.949 4.830 9.316 1.00 0.00 C ATOM 879 CE1 TYR A 59 71.027 6.499 8.156 1.00 0.00 C ATOM 880 CE2 TYR A 59 73.278 6.149 8.979 1.00 0.00 C ATOM 881 CZ TYR A 59 72.320 6.984 8.400 1.00 0.00 C ATOM 882 OH TYR A 59 72.643 8.284 8.067 1.00 0.00 O ATOM 0 H TYR A 59 69.381 1.614 8.600 1.00 0.00 H new ATOM 0 HA TYR A 59 71.779 2.606 7.359 1.00 0.00 H new ATOM 0 HB2 TYR A 59 70.283 2.866 9.841 1.00 0.00 H new ATOM 0 HB3 TYR A 59 71.962 2.535 10.217 1.00 0.00 H new ATOM 0 HD1 TYR A 59 69.703 4.804 8.306 1.00 0.00 H new ATOM 0 HD2 TYR A 59 73.691 4.186 9.765 1.00 0.00 H new ATOM 0 HE1 TYR A 59 70.284 7.143 7.709 1.00 0.00 H new ATOM 0 HE2 TYR A 59 74.274 6.521 9.167 1.00 0.00 H new ATOM 0 HH TYR A 59 73.578 8.460 8.303 1.00 0.00 H new ATOM 892 N CYS A 60 71.897 -0.255 8.891 1.00 0.00 N ATOM 893 CA CYS A 60 72.748 -1.402 9.152 1.00 0.00 C ATOM 894 C CYS A 60 73.461 -1.850 7.877 1.00 0.00 C ATOM 895 O CYS A 60 74.491 -2.503 7.936 1.00 0.00 O ATOM 896 CB CYS A 60 71.901 -2.553 9.672 1.00 0.00 C ATOM 897 SG CYS A 60 71.895 -2.604 11.499 1.00 0.00 S ATOM 0 H CYS A 60 70.907 -0.413 9.080 1.00 0.00 H new ATOM 0 HA CYS A 60 73.494 -1.115 9.893 1.00 0.00 H new ATOM 0 HB2 CYS A 60 70.880 -2.449 9.306 1.00 0.00 H new ATOM 0 HB3 CYS A 60 72.286 -3.495 9.281 1.00 0.00 H new ATOM 0 HG CYS A 60 72.138 -1.416 11.967 1.00 0.00 H new ATOM 902 N ARG A 61 72.879 -1.520 6.728 1.00 0.00 N ATOM 903 CA ARG A 61 73.441 -1.927 5.435 1.00 0.00 C ATOM 904 C ARG A 61 74.872 -1.433 5.257 1.00 0.00 C ATOM 905 O ARG A 61 75.688 -2.127 4.644 1.00 0.00 O ATOM 906 CB ARG A 61 72.592 -1.344 4.293 1.00 0.00 C ATOM 907 CG ARG A 61 71.182 -1.983 4.267 1.00 0.00 C ATOM 908 CD ARG A 61 70.282 -1.306 3.222 1.00 0.00 C ATOM 909 NE ARG A 61 68.989 -1.980 3.192 1.00 0.00 N ATOM 910 CZ ARG A 61 67.981 -1.544 2.440 1.00 0.00 C ATOM 911 NH1 ARG A 61 68.144 -0.492 1.687 1.00 0.00 N ATOM 912 NH2 ARG A 61 66.836 -2.170 2.458 1.00 0.00 N ATOM 0 H ARG A 61 72.020 -0.973 6.661 1.00 0.00 H new ATOM 0 HA ARG A 61 73.437 -3.017 5.411 1.00 0.00 H new ATOM 0 HB2 ARG A 61 72.504 -0.265 4.415 1.00 0.00 H new ATOM 0 HB3 ARG A 61 73.091 -1.517 3.339 1.00 0.00 H new ATOM 0 HG2 ARG A 61 71.266 -3.046 4.043 1.00 0.00 H new ATOM 0 HG3 ARG A 61 70.724 -1.900 5.253 1.00 0.00 H new ATOM 0 HD2 ARG A 61 70.150 -0.252 3.467 1.00 0.00 H new ATOM 0 HD3 ARG A 61 70.751 -1.349 2.239 1.00 0.00 H new ATOM 0 HE ARG A 61 68.853 -2.812 3.766 1.00 0.00 H new ATOM 0 HH11 ARG A 61 69.041 -0.007 1.676 1.00 0.00 H new ATOM 0 HH12 ARG A 61 67.374 -0.154 1.109 1.00 0.00 H new ATOM 0 HH21 ARG A 61 66.714 -2.993 3.048 1.00 0.00 H new ATOM 0 HH22 ARG A 61 66.063 -1.836 1.882 1.00 0.00 H new ATOM 926 N TYR A 62 75.153 -0.236 5.782 1.00 0.00 N ATOM 927 CA TYR A 62 76.485 0.376 5.675 1.00 0.00 C ATOM 928 C TYR A 62 77.342 0.059 6.886 1.00 0.00 C ATOM 929 O TYR A 62 78.477 -0.399 6.738 1.00 0.00 O ATOM 930 CB TYR A 62 76.352 1.894 5.561 1.00 0.00 C ATOM 931 CG TYR A 62 75.594 2.246 4.277 1.00 0.00 C ATOM 932 CD1 TYR A 62 74.193 2.287 4.285 1.00 0.00 C ATOM 933 CD2 TYR A 62 76.295 2.524 3.099 1.00 0.00 C ATOM 934 CE1 TYR A 62 73.499 2.615 3.117 1.00 0.00 C ATOM 935 CE2 TYR A 62 75.599 2.845 1.928 1.00 0.00 C ATOM 936 CZ TYR A 62 74.196 2.891 1.937 1.00 0.00 C ATOM 937 OH TYR A 62 73.507 3.207 0.785 1.00 0.00 O ATOM 0 H TYR A 62 74.473 0.332 6.288 1.00 0.00 H new ATOM 0 HA TYR A 62 76.963 -0.035 4.786 1.00 0.00 H new ATOM 0 HB2 TYR A 62 75.823 2.289 6.428 1.00 0.00 H new ATOM 0 HB3 TYR A 62 77.339 2.356 5.552 1.00 0.00 H new ATOM 0 HD1 TYR A 62 73.651 2.065 5.192 1.00 0.00 H new ATOM 0 HD2 TYR A 62 77.374 2.491 3.093 1.00 0.00 H new ATOM 0 HE1 TYR A 62 72.420 2.655 3.126 1.00 0.00 H new ATOM 0 HE2 TYR A 62 76.141 3.057 1.018 1.00 0.00 H new ATOM 0 HH TYR A 62 74.143 3.371 0.058 1.00 0.00 H new ATOM 947 N GLN A 63 76.788 0.345 8.075 1.00 0.00 N ATOM 948 CA GLN A 63 77.483 0.135 9.357 1.00 0.00 C ATOM 949 C GLN A 63 76.530 -0.459 10.371 1.00 0.00 C ATOM 950 O GLN A 63 75.538 0.164 10.725 1.00 0.00 O ATOM 951 CB GLN A 63 78.014 1.473 9.921 1.00 0.00 C ATOM 952 CG GLN A 63 79.151 2.047 9.052 1.00 0.00 C ATOM 953 CD GLN A 63 79.630 3.379 9.615 1.00 0.00 C ATOM 954 OE1 GLN A 63 79.198 3.809 10.686 1.00 0.00 O ATOM 955 NE2 GLN A 63 80.510 4.065 8.944 1.00 0.00 N ATOM 0 H GLN A 63 75.848 0.728 8.176 1.00 0.00 H new ATOM 0 HA GLN A 63 78.317 -0.542 9.176 1.00 0.00 H new ATOM 0 HB2 GLN A 63 77.198 2.194 9.976 1.00 0.00 H new ATOM 0 HB3 GLN A 63 78.375 1.322 10.938 1.00 0.00 H new ATOM 0 HG2 GLN A 63 79.981 1.341 9.015 1.00 0.00 H new ATOM 0 HG3 GLN A 63 78.802 2.182 8.028 1.00 0.00 H new ATOM 0 HE21 GLN A 63 80.867 3.708 8.058 1.00 0.00 H new ATOM 0 HE22 GLN A 63 80.843 4.959 9.305 1.00 0.00 H new ATOM 964 N LYS A 64 76.852 -1.667 10.816 1.00 0.00 N ATOM 965 CA LYS A 64 76.032 -2.387 11.791 1.00 0.00 C ATOM 966 C LYS A 64 75.802 -1.550 13.041 1.00 0.00 C ATOM 967 O LYS A 64 76.727 -0.898 13.535 1.00 0.00 O ATOM 968 CB LYS A 64 76.721 -3.701 12.217 1.00 0.00 C ATOM 969 CG LYS A 64 77.236 -4.551 11.023 1.00 0.00 C ATOM 970 CD LYS A 64 76.144 -4.820 9.966 1.00 0.00 C ATOM 971 CE LYS A 64 76.547 -6.011 9.079 1.00 0.00 C ATOM 972 NZ LYS A 64 75.784 -5.957 7.802 1.00 0.00 N ATOM 0 H LYS A 64 77.683 -2.176 10.515 1.00 0.00 H new ATOM 0 HA LYS A 64 75.077 -2.600 11.310 1.00 0.00 H new ATOM 0 HB2 LYS A 64 77.560 -3.465 12.872 1.00 0.00 H new ATOM 0 HB3 LYS A 64 76.019 -4.297 12.800 1.00 0.00 H new ATOM 0 HG2 LYS A 64 78.073 -4.037 10.551 1.00 0.00 H new ATOM 0 HG3 LYS A 64 77.616 -5.502 11.397 1.00 0.00 H new ATOM 0 HD2 LYS A 64 75.194 -5.029 10.458 1.00 0.00 H new ATOM 0 HD3 LYS A 64 75.996 -3.932 9.351 1.00 0.00 H new ATOM 0 HE2 LYS A 64 77.618 -5.982 8.877 1.00 0.00 H new ATOM 0 HE3 LYS A 64 76.345 -6.949 9.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 75.363 -6.888 7.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 75.029 -5.245 7.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 76.425 -5.699 7.025 1.00 0.00 H new ATOM 986 N ASP A 65 74.547 -1.595 13.524 1.00 0.00 N ATOM 987 CA ASP A 65 74.111 -0.863 14.727 1.00 0.00 C ATOM 988 C ASP A 65 73.499 -1.831 15.754 1.00 0.00 C ATOM 989 O ASP A 65 72.730 -1.434 16.619 1.00 0.00 O ATOM 990 CB ASP A 65 73.064 0.213 14.360 1.00 0.00 C ATOM 991 CG ASP A 65 73.187 0.658 12.883 1.00 0.00 C ATOM 992 OD1 ASP A 65 74.185 1.302 12.608 1.00 0.00 O ATOM 993 OD2 ASP A 65 72.330 0.345 12.047 1.00 0.00 O ATOM 0 H ASP A 65 73.804 -2.142 13.089 1.00 0.00 H new ATOM 0 HA ASP A 65 74.987 -0.380 15.161 1.00 0.00 H new ATOM 0 HB2 ASP A 65 72.063 -0.179 14.539 1.00 0.00 H new ATOM 0 HB3 ASP A 65 73.189 1.078 15.011 1.00 0.00 H new ATOM 998 N LEU A 66 73.837 -3.115 15.668 1.00 0.00 N ATOM 999 CA LEU A 66 73.275 -4.117 16.602 1.00 0.00 C ATOM 1000 C LEU A 66 73.657 -3.856 18.077 1.00 0.00 C ATOM 1001 O LEU A 66 73.264 -4.615 18.967 1.00 0.00 O ATOM 1002 CB LEU A 66 73.757 -5.535 16.200 1.00 0.00 C ATOM 1003 CG LEU A 66 73.111 -6.011 14.863 1.00 0.00 C ATOM 1004 CD1 LEU A 66 74.056 -6.980 14.132 1.00 0.00 C ATOM 1005 CD2 LEU A 66 71.792 -6.775 15.114 1.00 0.00 C ATOM 0 H LEU A 66 74.485 -3.493 14.977 1.00 0.00 H new ATOM 0 HA LEU A 66 72.190 -4.037 16.528 1.00 0.00 H new ATOM 0 HB2 LEU A 66 74.842 -5.534 16.099 1.00 0.00 H new ATOM 0 HB3 LEU A 66 73.511 -6.241 16.994 1.00 0.00 H new ATOM 0 HG LEU A 66 72.920 -5.117 14.269 1.00 0.00 H new ATOM 0 HD11 LEU A 66 73.594 -7.305 13.200 1.00 0.00 H new ATOM 0 HD12 LEU A 66 74.997 -6.475 13.913 1.00 0.00 H new ATOM 0 HD13 LEU A 66 74.248 -7.847 14.764 1.00 0.00 H new ATOM 0 HD21 LEU A 66 71.368 -7.092 14.161 1.00 0.00 H new ATOM 0 HD22 LEU A 66 71.991 -7.650 15.732 1.00 0.00 H new ATOM 0 HD23 LEU A 66 71.085 -6.122 15.626 1.00 0.00 H new ATOM 1017 N ALA A 67 74.401 -2.787 18.348 1.00 0.00 N ATOM 1018 CA ALA A 67 74.795 -2.467 19.708 1.00 0.00 C ATOM 1019 C ALA A 67 73.595 -2.018 20.532 1.00 0.00 C ATOM 1020 O ALA A 67 73.430 -2.442 21.676 1.00 0.00 O ATOM 1021 CB ALA A 67 75.840 -1.353 19.683 1.00 0.00 C ATOM 0 H ALA A 67 74.740 -2.132 17.643 1.00 0.00 H new ATOM 0 HA ALA A 67 75.213 -3.363 20.168 1.00 0.00 H new ATOM 0 HB1 ALA A 67 76.138 -1.111 20.703 1.00 0.00 H new ATOM 0 HB2 ALA A 67 76.712 -1.685 19.120 1.00 0.00 H new ATOM 0 HB3 ALA A 67 75.417 -0.468 19.208 1.00 0.00 H new ATOM 1027 N ILE A 68 72.771 -1.140 19.957 1.00 0.00 N ATOM 1028 CA ILE A 68 71.614 -0.628 20.681 1.00 0.00 C ATOM 1029 C ILE A 68 70.630 -1.748 21.040 1.00 0.00 C ATOM 1030 O ILE A 68 70.123 -1.774 22.163 1.00 0.00 O ATOM 1031 CB ILE A 68 70.911 0.514 19.904 1.00 0.00 C ATOM 1032 CG1 ILE A 68 70.832 0.196 18.390 1.00 0.00 C ATOM 1033 CG2 ILE A 68 71.694 1.829 20.081 1.00 0.00 C ATOM 1034 CD1 ILE A 68 69.607 0.867 17.748 1.00 0.00 C ATOM 0 H ILE A 68 72.882 -0.776 19.011 1.00 0.00 H new ATOM 0 HA ILE A 68 71.983 -0.206 21.616 1.00 0.00 H new ATOM 0 HB ILE A 68 69.902 0.612 20.304 1.00 0.00 H new ATOM 0 HG12 ILE A 68 71.740 0.540 17.895 1.00 0.00 H new ATOM 0 HG13 ILE A 68 70.778 -0.883 18.244 1.00 0.00 H new ATOM 0 HG21 ILE A 68 71.194 2.627 19.532 1.00 0.00 H new ATOM 0 HG22 ILE A 68 71.736 2.088 21.139 1.00 0.00 H new ATOM 0 HG23 ILE A 68 72.707 1.704 19.697 1.00 0.00 H new ATOM 0 HD11 ILE A 68 69.576 0.627 16.685 1.00 0.00 H new ATOM 0 HD12 ILE A 68 68.699 0.503 18.229 1.00 0.00 H new ATOM 0 HD13 ILE A 68 69.676 1.947 17.874 1.00 0.00 H new ATOM 1046 N HIS A 69 70.366 -2.667 20.105 1.00 0.00 N ATOM 1047 CA HIS A 69 69.454 -3.775 20.363 1.00 0.00 C ATOM 1048 C HIS A 69 69.934 -4.600 21.556 1.00 0.00 C ATOM 1049 O HIS A 69 69.146 -4.929 22.442 1.00 0.00 O ATOM 1050 CB HIS A 69 69.372 -4.681 19.132 1.00 0.00 C ATOM 1051 CG HIS A 69 68.320 -5.732 19.354 1.00 0.00 C ATOM 1052 ND1 HIS A 69 68.624 -6.989 19.856 1.00 0.00 N ATOM 1053 CD2 HIS A 69 66.960 -5.724 19.153 1.00 0.00 C ATOM 1054 CE1 HIS A 69 67.469 -7.680 19.934 1.00 0.00 C ATOM 1055 NE2 HIS A 69 66.427 -6.955 19.520 1.00 0.00 N ATOM 0 H HIS A 69 70.771 -2.662 19.169 1.00 0.00 H new ATOM 0 HA HIS A 69 68.470 -3.362 20.585 1.00 0.00 H new ATOM 0 HB2 HIS A 69 69.131 -4.091 18.248 1.00 0.00 H new ATOM 0 HB3 HIS A 69 70.338 -5.151 18.948 1.00 0.00 H new ATOM 0 HD2 HIS A 69 66.392 -4.889 18.769 1.00 0.00 H new ATOM 0 HE1 HIS A 69 67.395 -8.697 20.289 1.00 0.00 H new ATOM 0 HE2 HIS A 69 65.449 -7.243 19.481 1.00 0.00 H new ATOM 1063 N HIS A 70 71.233 -4.917 21.575 1.00 0.00 N ATOM 1064 CA HIS A 70 71.814 -5.693 22.672 1.00 0.00 C ATOM 1065 C HIS A 70 71.989 -4.822 23.911 1.00 0.00 C ATOM 1066 O HIS A 70 72.534 -3.720 23.836 1.00 0.00 O ATOM 1067 CB HIS A 70 73.172 -6.262 22.257 1.00 0.00 C ATOM 1068 CG HIS A 70 72.970 -7.560 21.524 1.00 0.00 C ATOM 1069 ND1 HIS A 70 72.553 -8.714 22.167 1.00 0.00 N ATOM 1070 CD2 HIS A 70 73.119 -7.900 20.202 1.00 0.00 C ATOM 1071 CE1 HIS A 70 72.462 -9.684 21.237 1.00 0.00 C ATOM 1072 NE2 HIS A 70 72.797 -9.238 20.023 1.00 0.00 N ATOM 0 H HIS A 70 71.897 -4.650 20.848 1.00 0.00 H new ATOM 0 HA HIS A 70 71.134 -6.512 22.906 1.00 0.00 H new ATOM 0 HB2 HIS A 70 73.697 -5.550 21.620 1.00 0.00 H new ATOM 0 HB3 HIS A 70 73.795 -6.422 23.137 1.00 0.00 H new ATOM 0 HD2 HIS A 70 73.439 -7.228 19.420 1.00 0.00 H new ATOM 0 HE1 HIS A 70 72.156 -10.698 21.447 1.00 0.00 H new ATOM 0 HE2 HIS A 70 72.813 -9.767 19.151 1.00 0.00 H new