USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 417 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 33 CYS SG : rot 16:sc= 0.396 USER MOD Set 1.2: A 35 SER OG : rot -130:sc= 0 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -0.164 X(o=0.73,f=0.65) USER MOD Set 1.4: A 61 CYS SG : rot 49:sc= -0.743 USER MOD Set 1.5: A 63 SER OG : rot -90:sc= 0.62 USER MOD Set 1.6: A 67 CYS SG : rot 104:sc= 0.617 USER MOD Set 2.1: A 18 CYS SG : rot 19:sc= 1.55 USER MOD Set 2.2: A 21 CYS SG : rot 54:sc= 0.322 USER MOD Set 2.3: A 42 CYS SG : rot -4:sc= -1.4! USER MOD Set 2.4: A 45 CYS SG : rot 167:sc= -0.573 USER MOD Set 3.1: A 17 CYS SG : rot 29:sc= 0.111 USER MOD Set 3.2: A 22 HIS : no HD1:sc= -0.0419 X(o=0.069,f=0.098) USER MOD Single : A 19 THR OG1 : rot -78:sc= 0.946 USER MOD Single : A 32 GLN : amide:sc= -0.374! K(o=-0.37!,f=-1.3) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 80:sc= -0.679 USER MOD Single : A 49 SER OG : rot 110:sc= -0.786 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -5.9! C(o=-5.9!,f=-12!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot -5:sc= 0.2 USER MOD Single : A 66 LYS NZ :NH3+ -129:sc= -0.0735 (180deg=-1.13) USER MOD Single : A 79 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 GLN : amide:sc= -1.69! C(o=-1.7!,f=-1.3!) USER MOD Single : A 85 THR OG1 : rot 69:sc= 0.218 USER MOD ----------------------------------------------------------------- ATOM 183 N CYS A 17 -6.871 7.934 3.430 1.00 0.00 N ATOM 184 CA CYS A 17 -7.473 7.382 2.222 1.00 0.00 C ATOM 185 C CYS A 17 -6.407 6.802 1.298 1.00 0.00 C ATOM 186 O CYS A 17 -5.390 7.442 1.027 1.00 0.00 O ATOM 187 CB CYS A 17 -8.270 8.460 1.486 1.00 0.00 C ATOM 188 SG CYS A 17 -7.286 9.890 0.981 1.00 0.00 S ATOM 0 HA CYS A 17 -8.148 6.579 2.517 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.729 8.017 0.602 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.081 8.800 2.130 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.057 9.520 0.775 1.00 0.00 H new ATOM 194 N CYS A 18 -6.644 5.586 0.819 1.00 0.00 N ATOM 195 CA CYS A 18 -5.704 4.917 -0.072 1.00 0.00 C ATOM 196 C CYS A 18 -5.078 5.911 -1.047 1.00 0.00 C ATOM 197 O CYS A 18 -5.643 6.971 -1.319 1.00 0.00 O ATOM 198 CB CYS A 18 -6.408 3.801 -0.846 1.00 0.00 C ATOM 199 SG CYS A 18 -5.290 2.778 -1.858 1.00 0.00 S ATOM 0 H CYS A 18 -7.480 5.043 1.033 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.911 4.483 0.537 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.932 3.158 -0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.164 4.244 -1.494 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.069 2.921 -1.435 1.00 0.00 H new ATOM 204 N THR A 19 -3.907 5.561 -1.569 1.00 0.00 N ATOM 205 CA THR A 19 -3.203 6.421 -2.512 1.00 0.00 C ATOM 206 C THR A 19 -3.683 6.180 -3.939 1.00 0.00 C ATOM 207 O THR A 19 -3.661 7.086 -4.772 1.00 0.00 O ATOM 208 CB THR A 19 -1.681 6.196 -2.450 1.00 0.00 C ATOM 209 OG1 THR A 19 -1.188 6.537 -1.149 1.00 0.00 O ATOM 210 CG2 THR A 19 -0.966 7.030 -3.502 1.00 0.00 C ATOM 0 H THR A 19 -3.426 4.688 -1.355 1.00 0.00 H new ATOM 0 HA THR A 19 -3.422 7.450 -2.226 1.00 0.00 H new ATOM 0 HB THR A 19 -1.484 5.143 -2.649 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.120 7.511 -1.070 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.108 6.854 -3.438 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.322 6.748 -4.493 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.171 8.087 -3.330 1.00 0.00 H new ATOM 218 N ILE A 20 -4.115 4.954 -4.214 1.00 0.00 N ATOM 219 CA ILE A 20 -4.602 4.596 -5.541 1.00 0.00 C ATOM 220 C ILE A 20 -6.116 4.751 -5.631 1.00 0.00 C ATOM 221 O ILE A 20 -6.637 5.314 -6.595 1.00 0.00 O ATOM 222 CB ILE A 20 -4.222 3.149 -5.908 1.00 0.00 C ATOM 223 CG1 ILE A 20 -2.704 3.015 -6.041 1.00 0.00 C ATOM 224 CG2 ILE A 20 -4.912 2.732 -7.198 1.00 0.00 C ATOM 225 CD1 ILE A 20 -2.234 1.584 -6.190 1.00 0.00 C ATOM 0 H ILE A 20 -4.138 4.192 -3.536 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.127 5.278 -6.247 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.557 2.487 -5.109 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.371 3.590 -6.905 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.230 3.455 -5.163 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.634 1.707 -7.445 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.993 2.794 -7.069 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.605 3.396 -8.006 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.148 1.565 -6.279 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.536 1.009 -5.315 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.679 1.146 -7.083 1.00 0.00 H new ATOM 237 N CYS A 21 -6.818 4.250 -4.621 1.00 0.00 N ATOM 238 CA CYS A 21 -8.273 4.333 -4.584 1.00 0.00 C ATOM 239 C CYS A 21 -8.727 5.713 -4.118 1.00 0.00 C ATOM 240 O CYS A 21 -9.718 6.253 -4.613 1.00 0.00 O ATOM 241 CB CYS A 21 -8.843 3.257 -3.658 1.00 0.00 C ATOM 242 SG CYS A 21 -8.241 1.575 -4.013 1.00 0.00 S ATOM 0 H CYS A 21 -6.402 3.782 -3.816 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.647 4.168 -5.594 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.594 3.511 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.930 3.266 -3.734 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.941 1.573 -4.024 1.00 0.00 H new ATOM 247 N HIS A 22 -7.996 6.280 -3.164 1.00 0.00 N ATOM 248 CA HIS A 22 -8.322 7.599 -2.632 1.00 0.00 C ATOM 249 C HIS A 22 -9.679 7.582 -1.934 1.00 0.00 C ATOM 250 O HIS A 22 -10.469 8.515 -2.073 1.00 0.00 O ATOM 251 CB HIS A 22 -8.325 8.638 -3.753 1.00 0.00 C ATOM 252 CG HIS A 22 -6.986 9.266 -3.991 1.00 0.00 C ATOM 253 ND1 HIS A 22 -6.378 9.296 -5.228 1.00 0.00 N ATOM 254 CD2 HIS A 22 -6.138 9.891 -3.141 1.00 0.00 C ATOM 255 CE1 HIS A 22 -5.213 9.911 -5.129 1.00 0.00 C ATOM 256 NE2 HIS A 22 -5.043 10.282 -3.873 1.00 0.00 N ATOM 0 H HIS A 22 -7.174 5.847 -2.743 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.560 7.868 -1.901 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.664 8.165 -4.675 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.046 9.419 -3.511 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -6.293 10.052 -2.084 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.518 10.081 -5.938 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.231 10.778 -3.506 1.00 0.00 H new ATOM 380 N PHE A 30 -4.414 -2.299 5.643 1.00 0.00 N ATOM 381 CA PHE A 30 -3.914 -1.833 4.355 1.00 0.00 C ATOM 382 C PHE A 30 -2.392 -1.732 4.366 1.00 0.00 C ATOM 383 O PHE A 30 -1.782 -1.484 5.406 1.00 0.00 O ATOM 384 CB PHE A 30 -4.524 -0.472 4.010 1.00 0.00 C ATOM 385 CG PHE A 30 -3.881 0.674 4.738 1.00 0.00 C ATOM 386 CD1 PHE A 30 -2.615 1.114 4.385 1.00 0.00 C ATOM 387 CD2 PHE A 30 -4.543 1.312 5.775 1.00 0.00 C ATOM 388 CE1 PHE A 30 -2.021 2.168 5.052 1.00 0.00 C ATOM 389 CE2 PHE A 30 -3.954 2.367 6.445 1.00 0.00 C ATOM 390 CZ PHE A 30 -2.691 2.795 6.085 1.00 0.00 C ATOM 0 HA PHE A 30 -4.207 -2.558 3.596 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.437 -0.305 2.936 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.588 -0.490 4.244 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.086 0.627 3.579 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.530 0.981 6.062 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.034 2.501 4.766 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.481 2.857 7.250 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.228 3.618 6.610 1.00 0.00 H new ATOM 400 N VAL A 31 -1.783 -1.928 3.200 1.00 0.00 N ATOM 401 CA VAL A 31 -0.332 -1.859 3.074 1.00 0.00 C ATOM 402 C VAL A 31 0.156 -0.416 3.122 1.00 0.00 C ATOM 403 O VAL A 31 -0.139 0.379 2.230 1.00 0.00 O ATOM 404 CB VAL A 31 0.149 -2.509 1.763 1.00 0.00 C ATOM 405 CG1 VAL A 31 1.668 -2.501 1.689 1.00 0.00 C ATOM 406 CG2 VAL A 31 -0.392 -3.926 1.641 1.00 0.00 C ATOM 0 H VAL A 31 -2.272 -2.136 2.330 1.00 0.00 H new ATOM 0 HA VAL A 31 0.085 -2.409 3.918 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.234 -1.925 0.926 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.989 -2.964 0.756 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.029 -1.473 1.727 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.076 -3.060 2.531 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.042 -4.370 0.709 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.040 -4.523 2.482 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.482 -3.901 1.644 1.00 0.00 H new ATOM 416 N GLN A 32 0.904 -0.085 4.170 1.00 0.00 N ATOM 417 CA GLN A 32 1.434 1.264 4.334 1.00 0.00 C ATOM 418 C GLN A 32 2.949 1.279 4.160 1.00 0.00 C ATOM 419 O GLN A 32 3.661 0.476 4.761 1.00 0.00 O ATOM 420 CB GLN A 32 1.061 1.817 5.710 1.00 0.00 C ATOM 421 CG GLN A 32 0.970 3.334 5.753 1.00 0.00 C ATOM 422 CD GLN A 32 2.318 3.994 5.962 1.00 0.00 C ATOM 423 OE1 GLN A 32 2.949 3.826 7.006 1.00 0.00 O ATOM 424 NE2 GLN A 32 2.769 4.750 4.968 1.00 0.00 N ATOM 0 H GLN A 32 1.156 -0.732 4.917 1.00 0.00 H new ATOM 0 HA GLN A 32 0.992 1.897 3.564 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.103 1.395 6.014 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.801 1.485 6.438 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.534 3.694 4.821 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.296 3.631 6.556 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.213 4.862 4.120 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.671 5.219 5.052 1.00 0.00 H new ATOM 433 N CYS A 33 3.435 2.199 3.332 1.00 0.00 N ATOM 434 CA CYS A 33 4.865 2.319 3.078 1.00 0.00 C ATOM 435 C CYS A 33 5.630 2.563 4.375 1.00 0.00 C ATOM 436 O CYS A 33 5.354 3.503 5.120 1.00 0.00 O ATOM 437 CB CYS A 33 5.135 3.457 2.092 1.00 0.00 C ATOM 438 SG CYS A 33 6.518 3.140 0.949 1.00 0.00 S ATOM 0 H CYS A 33 2.859 2.872 2.826 1.00 0.00 H new ATOM 0 HA CYS A 33 5.211 1.381 2.644 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.232 3.641 1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.343 4.368 2.653 1.00 0.00 H new ATOM 0 HG CYS A 33 6.806 1.872 0.957 1.00 0.00 H new ATOM 443 N PRO A 34 6.616 1.696 4.653 1.00 0.00 N ATOM 444 CA PRO A 34 7.441 1.797 5.860 1.00 0.00 C ATOM 445 C PRO A 34 8.377 3.000 5.823 1.00 0.00 C ATOM 446 O PRO A 34 9.105 3.262 6.781 1.00 0.00 O ATOM 447 CB PRO A 34 8.245 0.494 5.849 1.00 0.00 C ATOM 448 CG PRO A 34 8.297 0.092 4.416 1.00 0.00 C ATOM 449 CD PRO A 34 7.000 0.552 3.810 1.00 0.00 C ATOM 0 HA PRO A 34 6.837 1.934 6.757 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.246 0.643 6.255 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.765 -0.272 6.458 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.148 0.551 3.912 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.413 -0.987 4.317 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.125 0.845 2.768 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.245 -0.234 3.832 1.00 0.00 H new ATOM 457 N SER A 35 8.353 3.729 4.712 1.00 0.00 N ATOM 458 CA SER A 35 9.202 4.904 4.550 1.00 0.00 C ATOM 459 C SER A 35 8.363 6.144 4.257 1.00 0.00 C ATOM 460 O SER A 35 8.631 7.226 4.780 1.00 0.00 O ATOM 461 CB SER A 35 10.211 4.678 3.422 1.00 0.00 C ATOM 462 OG SER A 35 9.556 4.320 2.217 1.00 0.00 O ATOM 0 H SER A 35 7.755 3.527 3.911 1.00 0.00 H new ATOM 0 HA SER A 35 9.741 5.064 5.484 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.796 5.584 3.266 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.910 3.892 3.707 1.00 0.00 H new ATOM 0 HG SER A 35 9.977 3.519 1.842 1.00 0.00 H new ATOM 468 N VAL A 36 7.347 5.979 3.417 1.00 0.00 N ATOM 469 CA VAL A 36 6.467 7.083 3.054 1.00 0.00 C ATOM 470 C VAL A 36 5.127 6.978 3.772 1.00 0.00 C ATOM 471 O VAL A 36 4.404 5.990 3.647 1.00 0.00 O ATOM 472 CB VAL A 36 6.220 7.128 1.534 1.00 0.00 C ATOM 473 CG1 VAL A 36 5.340 8.314 1.170 1.00 0.00 C ATOM 474 CG2 VAL A 36 7.541 7.183 0.781 1.00 0.00 C ATOM 0 H VAL A 36 7.113 5.090 2.975 1.00 0.00 H new ATOM 0 HA VAL A 36 6.969 8.001 3.361 1.00 0.00 H new ATOM 0 HB VAL A 36 5.699 6.217 1.242 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.177 8.329 0.092 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.381 8.226 1.681 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.830 9.238 1.475 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.348 7.214 -0.291 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.091 8.076 1.077 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.132 6.298 1.017 1.00 0.00 H new ATOM 484 N PRO A 37 4.786 8.021 4.544 1.00 0.00 N ATOM 485 CA PRO A 37 3.530 8.070 5.298 1.00 0.00 C ATOM 486 C PRO A 37 2.314 8.219 4.389 1.00 0.00 C ATOM 487 O PRO A 37 1.269 7.614 4.631 1.00 0.00 O ATOM 488 CB PRO A 37 3.693 9.310 6.179 1.00 0.00 C ATOM 489 CG PRO A 37 4.662 10.172 5.445 1.00 0.00 C ATOM 490 CD PRO A 37 5.600 9.232 4.739 1.00 0.00 C ATOM 0 HA PRO A 37 3.355 7.152 5.859 1.00 0.00 H new ATOM 0 HB2 PRO A 37 2.741 9.820 6.325 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.068 9.046 7.168 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.148 10.818 4.733 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.204 10.822 6.132 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.942 9.644 3.789 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.489 9.027 5.336 1.00 0.00 H new ATOM 498 N SER A 38 2.457 9.027 3.344 1.00 0.00 N ATOM 499 CA SER A 38 1.369 9.257 2.401 1.00 0.00 C ATOM 500 C SER A 38 1.010 7.972 1.661 1.00 0.00 C ATOM 501 O SER A 38 -0.165 7.637 1.510 1.00 0.00 O ATOM 502 CB SER A 38 1.757 10.345 1.398 1.00 0.00 C ATOM 503 OG SER A 38 2.057 11.563 2.057 1.00 0.00 O ATOM 0 H SER A 38 3.316 9.534 3.129 1.00 0.00 H new ATOM 0 HA SER A 38 0.496 9.587 2.965 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.621 10.019 0.819 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.941 10.501 0.692 1.00 0.00 H new ATOM 0 HG SER A 38 2.304 12.241 1.394 1.00 0.00 H new ATOM 509 N HIS A 39 2.032 7.256 1.201 1.00 0.00 N ATOM 510 CA HIS A 39 1.825 6.007 0.477 1.00 0.00 C ATOM 511 C HIS A 39 0.954 5.049 1.284 1.00 0.00 C ATOM 512 O HIS A 39 1.392 4.494 2.292 1.00 0.00 O ATOM 513 CB HIS A 39 3.168 5.349 0.160 1.00 0.00 C ATOM 514 CG HIS A 39 3.800 5.855 -1.100 1.00 0.00 C ATOM 515 ND1 HIS A 39 4.991 5.365 -1.594 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.399 6.812 -1.969 1.00 0.00 C ATOM 517 CE1 HIS A 39 5.296 6.000 -2.712 1.00 0.00 C ATOM 518 NE2 HIS A 39 4.346 6.883 -2.961 1.00 0.00 N ATOM 0 H HIS A 39 3.011 7.519 1.317 1.00 0.00 H new ATOM 0 HA HIS A 39 1.312 6.237 -0.457 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.851 5.517 0.992 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.025 4.272 0.078 1.00 0.00 H new ATOM 0 HD1 HIS A 39 5.549 4.628 -1.164 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.502 7.409 -1.896 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.173 5.827 -3.319 1.00 0.00 H new ATOM 526 N LYS A 40 -0.282 4.860 0.835 1.00 0.00 N ATOM 527 CA LYS A 40 -1.216 3.969 1.513 1.00 0.00 C ATOM 528 C LYS A 40 -1.945 3.079 0.512 1.00 0.00 C ATOM 529 O LYS A 40 -2.938 3.488 -0.089 1.00 0.00 O ATOM 530 CB LYS A 40 -2.230 4.781 2.323 1.00 0.00 C ATOM 531 CG LYS A 40 -1.708 5.232 3.676 1.00 0.00 C ATOM 532 CD LYS A 40 -2.706 6.130 4.388 1.00 0.00 C ATOM 533 CE LYS A 40 -2.569 7.578 3.943 1.00 0.00 C ATOM 534 NZ LYS A 40 -3.313 8.506 4.839 1.00 0.00 N ATOM 0 H LYS A 40 -0.661 5.313 0.003 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.645 3.332 2.189 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.524 5.658 1.746 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.128 4.181 2.471 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.496 4.360 4.294 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.767 5.765 3.544 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.719 5.781 4.187 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.553 6.063 5.465 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.515 7.855 3.928 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.941 7.681 2.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.195 9.483 4.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.323 8.258 4.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.941 8.426 5.807 1.00 0.00 H new ATOM 548 N PHE A 41 -1.445 1.860 0.338 1.00 0.00 N ATOM 549 CA PHE A 41 -2.049 0.911 -0.591 1.00 0.00 C ATOM 550 C PHE A 41 -2.724 -0.232 0.162 1.00 0.00 C ATOM 551 O PHE A 41 -2.130 -0.842 1.051 1.00 0.00 O ATOM 552 CB PHE A 41 -0.990 0.354 -1.544 1.00 0.00 C ATOM 553 CG PHE A 41 0.112 1.327 -1.850 1.00 0.00 C ATOM 554 CD1 PHE A 41 1.218 1.425 -1.021 1.00 0.00 C ATOM 555 CD2 PHE A 41 0.042 2.144 -2.967 1.00 0.00 C ATOM 556 CE1 PHE A 41 2.234 2.319 -1.300 1.00 0.00 C ATOM 557 CE2 PHE A 41 1.056 3.040 -3.252 1.00 0.00 C ATOM 558 CZ PHE A 41 2.153 3.128 -2.417 1.00 0.00 C ATOM 0 H PHE A 41 -0.623 1.506 0.828 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.807 1.439 -1.170 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.558 -0.547 -1.108 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.471 0.058 -2.476 1.00 0.00 H new ATOM 0 HD1 PHE A 41 1.287 0.795 -0.146 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.814 2.080 -3.622 1.00 0.00 H new ATOM 0 HE1 PHE A 41 3.091 2.385 -0.646 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.990 3.670 -4.127 1.00 0.00 H new ATOM 0 HZ PHE A 41 2.946 3.828 -2.637 1.00 0.00 H new ATOM 568 N CYS A 42 -3.971 -0.516 -0.201 1.00 0.00 N ATOM 569 CA CYS A 42 -4.729 -1.584 0.439 1.00 0.00 C ATOM 570 C CYS A 42 -4.418 -2.933 -0.204 1.00 0.00 C ATOM 571 O CYS A 42 -3.549 -3.034 -1.070 1.00 0.00 O ATOM 572 CB CYS A 42 -6.229 -1.298 0.349 1.00 0.00 C ATOM 573 SG CYS A 42 -6.781 -0.734 -1.293 1.00 0.00 S ATOM 0 H CYS A 42 -4.477 -0.021 -0.935 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.436 -1.625 1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.777 -2.202 0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.489 -0.540 1.088 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.751 -0.604 -2.076 1.00 0.00 H new ATOM 578 N PHE A 43 -5.134 -3.966 0.226 1.00 0.00 N ATOM 579 CA PHE A 43 -4.934 -5.309 -0.307 1.00 0.00 C ATOM 580 C PHE A 43 -5.133 -5.329 -1.819 1.00 0.00 C ATOM 581 O PHE A 43 -4.274 -5.778 -2.578 1.00 0.00 O ATOM 582 CB PHE A 43 -5.898 -6.293 0.359 1.00 0.00 C ATOM 583 CG PHE A 43 -5.353 -6.909 1.616 1.00 0.00 C ATOM 584 CD1 PHE A 43 -4.518 -6.185 2.452 1.00 0.00 C ATOM 585 CD2 PHE A 43 -5.677 -8.211 1.962 1.00 0.00 C ATOM 586 CE1 PHE A 43 -4.014 -6.750 3.608 1.00 0.00 C ATOM 587 CE2 PHE A 43 -5.176 -8.780 3.118 1.00 0.00 C ATOM 588 CZ PHE A 43 -4.345 -8.048 3.943 1.00 0.00 C ATOM 0 H PHE A 43 -5.858 -3.900 0.942 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.909 -5.611 -0.089 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.829 -5.776 0.591 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.142 -7.086 -0.348 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.258 -5.168 2.197 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.328 -8.788 1.322 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.361 -6.176 4.249 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.434 -9.796 3.376 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.955 -8.490 4.848 1.00 0.00 H new ATOM 598 N PRO A 44 -6.295 -4.832 -2.269 1.00 0.00 N ATOM 599 CA PRO A 44 -6.635 -4.781 -3.694 1.00 0.00 C ATOM 600 C PRO A 44 -5.792 -3.764 -4.456 1.00 0.00 C ATOM 601 O PRO A 44 -6.176 -3.305 -5.532 1.00 0.00 O ATOM 602 CB PRO A 44 -8.107 -4.361 -3.693 1.00 0.00 C ATOM 603 CG PRO A 44 -8.290 -3.625 -2.410 1.00 0.00 C ATOM 604 CD PRO A 44 -7.365 -4.280 -1.422 1.00 0.00 C ATOM 0 HA PRO A 44 -6.449 -5.733 -4.191 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.339 -3.728 -4.549 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.766 -5.227 -3.750 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.050 -2.568 -2.528 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.325 -3.681 -2.072 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -6.976 -3.563 -0.700 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.871 -5.061 -0.855 1.00 0.00 H new ATOM 612 N CYS A 45 -4.641 -3.416 -3.891 1.00 0.00 N ATOM 613 CA CYS A 45 -3.742 -2.453 -4.517 1.00 0.00 C ATOM 614 C CYS A 45 -2.327 -3.015 -4.618 1.00 0.00 C ATOM 615 O CYS A 45 -1.618 -2.767 -5.593 1.00 0.00 O ATOM 616 CB CYS A 45 -3.728 -1.146 -3.721 1.00 0.00 C ATOM 617 SG CYS A 45 -4.938 0.088 -4.297 1.00 0.00 S ATOM 0 H CYS A 45 -4.308 -3.786 -3.001 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.107 -2.254 -5.525 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.924 -1.370 -2.672 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.730 -0.712 -3.773 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.048 1.034 -3.412 1.00 0.00 H new ATOM 622 N SER A 46 -1.924 -3.773 -3.603 1.00 0.00 N ATOM 623 CA SER A 46 -0.593 -4.368 -3.575 1.00 0.00 C ATOM 624 C SER A 46 -0.513 -5.564 -4.519 1.00 0.00 C ATOM 625 O SER A 46 0.455 -5.717 -5.264 1.00 0.00 O ATOM 626 CB SER A 46 -0.235 -4.802 -2.153 1.00 0.00 C ATOM 627 OG SER A 46 0.416 -3.757 -1.450 1.00 0.00 O ATOM 0 H SER A 46 -2.500 -3.989 -2.790 1.00 0.00 H new ATOM 0 HA SER A 46 0.122 -3.615 -3.908 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.140 -5.095 -1.620 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.412 -5.679 -2.189 1.00 0.00 H new ATOM 0 HG SER A 46 -0.251 -3.118 -1.123 1.00 0.00 H new ATOM 633 N ARG A 47 -1.538 -6.409 -4.481 1.00 0.00 N ATOM 634 CA ARG A 47 -1.584 -7.593 -5.331 1.00 0.00 C ATOM 635 C ARG A 47 -1.243 -7.238 -6.776 1.00 0.00 C ATOM 636 O ARG A 47 -0.243 -7.705 -7.320 1.00 0.00 O ATOM 637 CB ARG A 47 -2.969 -8.240 -5.267 1.00 0.00 C ATOM 638 CG ARG A 47 -3.429 -8.554 -3.853 1.00 0.00 C ATOM 639 CD ARG A 47 -4.863 -9.060 -3.833 1.00 0.00 C ATOM 640 NE ARG A 47 -5.750 -8.221 -4.634 1.00 0.00 N ATOM 641 CZ ARG A 47 -6.881 -8.656 -5.177 1.00 0.00 C ATOM 642 NH1 ARG A 47 -7.261 -9.915 -5.006 1.00 0.00 N ATOM 643 NH2 ARG A 47 -7.636 -7.832 -5.893 1.00 0.00 N ATOM 0 H ARG A 47 -2.348 -6.296 -3.871 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.842 -8.302 -4.964 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.694 -7.575 -5.737 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.958 -9.161 -5.849 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.771 -9.304 -3.413 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.349 -7.659 -3.236 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -4.892 -10.082 -4.210 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.223 -9.090 -2.805 1.00 0.00 H new ATOM 0 HE ARG A 47 -5.486 -7.247 -4.785 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -6.684 -10.552 -4.456 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.130 -10.247 -5.424 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -7.348 -6.863 -6.027 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -8.504 -8.168 -6.309 1.00 0.00 H new ATOM 657 N GLU A 48 -2.082 -6.410 -7.390 1.00 0.00 N ATOM 658 CA GLU A 48 -1.870 -5.995 -8.772 1.00 0.00 C ATOM 659 C GLU A 48 -0.392 -5.722 -9.037 1.00 0.00 C ATOM 660 O GLU A 48 0.088 -5.882 -10.159 1.00 0.00 O ATOM 661 CB GLU A 48 -2.695 -4.745 -9.085 1.00 0.00 C ATOM 662 CG GLU A 48 -4.183 -5.017 -9.224 1.00 0.00 C ATOM 663 CD GLU A 48 -4.553 -5.550 -10.595 1.00 0.00 C ATOM 664 OE1 GLU A 48 -3.821 -5.257 -11.563 1.00 0.00 O ATOM 665 OE2 GLU A 48 -5.575 -6.261 -10.699 1.00 0.00 O ATOM 0 H GLU A 48 -2.914 -6.014 -6.953 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.194 -6.807 -9.422 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.541 -4.011 -8.294 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.328 -4.300 -10.010 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.490 -5.736 -8.464 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.736 -4.097 -9.035 1.00 0.00 H new ATOM 672 N SER A 49 0.323 -5.307 -7.996 1.00 0.00 N ATOM 673 CA SER A 49 1.745 -5.007 -8.116 1.00 0.00 C ATOM 674 C SER A 49 2.585 -6.262 -7.901 1.00 0.00 C ATOM 675 O SER A 49 3.631 -6.437 -8.527 1.00 0.00 O ATOM 676 CB SER A 49 2.147 -3.931 -7.105 1.00 0.00 C ATOM 677 OG SER A 49 1.790 -2.640 -7.566 1.00 0.00 O ATOM 0 H SER A 49 -0.059 -5.171 -7.060 1.00 0.00 H new ATOM 0 HA SER A 49 1.929 -4.636 -9.124 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.662 -4.126 -6.149 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.222 -3.974 -6.931 1.00 0.00 H new ATOM 0 HG SER A 49 1.053 -2.291 -7.023 1.00 0.00 H new ATOM 683 N ILE A 50 2.120 -7.133 -7.012 1.00 0.00 N ATOM 684 CA ILE A 50 2.827 -8.373 -6.715 1.00 0.00 C ATOM 685 C ILE A 50 2.862 -9.291 -7.932 1.00 0.00 C ATOM 686 O ILE A 50 3.833 -10.015 -8.150 1.00 0.00 O ATOM 687 CB ILE A 50 2.177 -9.124 -5.538 1.00 0.00 C ATOM 688 CG1 ILE A 50 2.200 -8.258 -4.277 1.00 0.00 C ATOM 689 CG2 ILE A 50 2.890 -10.445 -5.294 1.00 0.00 C ATOM 690 CD1 ILE A 50 1.371 -8.820 -3.143 1.00 0.00 C ATOM 0 H ILE A 50 1.257 -7.003 -6.485 1.00 0.00 H new ATOM 0 HA ILE A 50 3.845 -8.097 -6.441 1.00 0.00 H new ATOM 0 HB ILE A 50 1.138 -9.336 -5.791 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.231 -8.146 -3.942 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.835 -7.261 -4.524 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.419 -10.964 -4.459 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.826 -11.064 -6.189 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.937 -10.255 -5.059 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.434 -8.155 -2.282 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.332 -8.906 -3.460 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.750 -9.805 -2.869 1.00 0.00 H new ATOM 702 N LYS A 51 1.796 -9.254 -8.725 1.00 0.00 N ATOM 703 CA LYS A 51 1.705 -10.080 -9.923 1.00 0.00 C ATOM 704 C LYS A 51 2.420 -9.417 -11.097 1.00 0.00 C ATOM 705 O LYS A 51 3.145 -10.073 -11.844 1.00 0.00 O ATOM 706 CB LYS A 51 0.239 -10.332 -10.283 1.00 0.00 C ATOM 707 CG LYS A 51 -0.589 -10.863 -9.125 1.00 0.00 C ATOM 708 CD LYS A 51 -1.726 -11.746 -9.611 1.00 0.00 C ATOM 709 CE LYS A 51 -2.935 -10.921 -10.025 1.00 0.00 C ATOM 710 NZ LYS A 51 -4.196 -11.710 -9.954 1.00 0.00 N ATOM 0 H LYS A 51 0.983 -8.661 -8.559 1.00 0.00 H new ATOM 0 HA LYS A 51 2.192 -11.033 -9.715 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.204 -9.402 -10.639 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.193 -11.043 -11.108 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.051 -11.431 -8.450 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.994 -10.028 -8.553 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.387 -12.346 -10.456 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.012 -12.441 -8.821 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.017 -10.047 -9.379 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.793 -10.554 -11.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.996 -11.112 -10.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -4.129 -12.530 -10.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.345 -12.039 -8.979 1.00 0.00 H new ATOM 724 N ALA A 52 2.212 -8.114 -11.251 1.00 0.00 N ATOM 725 CA ALA A 52 2.839 -7.363 -12.331 1.00 0.00 C ATOM 726 C ALA A 52 4.359 -7.389 -12.207 1.00 0.00 C ATOM 727 O ALA A 52 5.063 -7.707 -13.164 1.00 0.00 O ATOM 728 CB ALA A 52 2.333 -5.928 -12.340 1.00 0.00 C ATOM 0 H ALA A 52 1.614 -7.556 -10.641 1.00 0.00 H new ATOM 0 HA ALA A 52 2.569 -7.837 -13.274 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.810 -5.379 -13.152 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.253 -5.924 -12.485 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.573 -5.451 -11.390 1.00 0.00 H new ATOM 734 N GLN A 53 4.857 -7.051 -11.022 1.00 0.00 N ATOM 735 CA GLN A 53 6.294 -7.035 -10.774 1.00 0.00 C ATOM 736 C GLN A 53 6.854 -8.452 -10.728 1.00 0.00 C ATOM 737 O GLN A 53 7.710 -8.819 -11.533 1.00 0.00 O ATOM 738 CB GLN A 53 6.598 -6.311 -9.461 1.00 0.00 C ATOM 739 CG GLN A 53 6.567 -4.796 -9.580 1.00 0.00 C ATOM 740 CD GLN A 53 6.607 -4.103 -8.232 1.00 0.00 C ATOM 741 OE1 GLN A 53 7.623 -3.524 -7.849 1.00 0.00 O ATOM 742 NE2 GLN A 53 5.497 -4.160 -7.505 1.00 0.00 N ATOM 0 H GLN A 53 4.287 -6.785 -10.219 1.00 0.00 H new ATOM 0 HA GLN A 53 6.773 -6.501 -11.595 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.874 -6.623 -8.708 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.581 -6.619 -9.105 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.415 -4.465 -10.179 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.664 -4.496 -10.112 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.678 -4.651 -7.863 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.464 -3.712 -6.589 1.00 0.00 H new ATOM 751 N GLY A 54 6.366 -9.247 -9.780 1.00 0.00 N ATOM 752 CA GLY A 54 6.831 -10.615 -9.647 1.00 0.00 C ATOM 753 C GLY A 54 6.179 -11.338 -8.485 1.00 0.00 C ATOM 754 O GLY A 54 6.597 -11.187 -7.338 1.00 0.00 O ATOM 0 H GLY A 54 5.657 -8.968 -9.102 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.625 -11.157 -10.570 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.913 -10.616 -9.511 1.00 0.00 H new ATOM 758 N ALA A 55 5.150 -12.125 -8.782 1.00 0.00 N ATOM 759 CA ALA A 55 4.439 -12.874 -7.754 1.00 0.00 C ATOM 760 C ALA A 55 5.403 -13.709 -6.918 1.00 0.00 C ATOM 761 O ALA A 55 5.323 -13.725 -5.689 1.00 0.00 O ATOM 762 CB ALA A 55 3.379 -13.764 -8.386 1.00 0.00 C ATOM 0 H ALA A 55 4.790 -12.260 -9.727 1.00 0.00 H new ATOM 0 HA ALA A 55 3.950 -12.159 -7.092 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.856 -14.317 -7.606 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.666 -13.148 -8.934 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.854 -14.465 -9.072 1.00 0.00 H new ATOM 768 N THR A 56 6.315 -14.404 -7.591 1.00 0.00 N ATOM 769 CA THR A 56 7.293 -15.243 -6.911 1.00 0.00 C ATOM 770 C THR A 56 8.582 -14.475 -6.640 1.00 0.00 C ATOM 771 O THR A 56 9.246 -14.695 -5.628 1.00 0.00 O ATOM 772 CB THR A 56 7.623 -16.502 -7.735 1.00 0.00 C ATOM 773 OG1 THR A 56 8.585 -17.304 -7.040 1.00 0.00 O ATOM 774 CG2 THR A 56 8.163 -16.126 -9.106 1.00 0.00 C ATOM 0 H THR A 56 6.396 -14.402 -8.608 1.00 0.00 H new ATOM 0 HA THR A 56 6.846 -15.545 -5.964 1.00 0.00 H new ATOM 0 HB THR A 56 6.704 -17.073 -7.869 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.788 -18.103 -7.570 1.00 0.00 H new ATOM 0 HG21 THR A 56 8.389 -17.032 -9.669 1.00 0.00 H new ATOM 0 HG22 THR A 56 7.416 -15.541 -9.643 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.072 -15.535 -8.990 1.00 0.00 H new ATOM 782 N GLY A 57 8.931 -13.572 -7.552 1.00 0.00 N ATOM 783 CA GLY A 57 10.139 -12.785 -7.392 1.00 0.00 C ATOM 784 C GLY A 57 9.966 -11.652 -6.400 1.00 0.00 C ATOM 785 O GLY A 57 9.182 -11.758 -5.458 1.00 0.00 O ATOM 0 H GLY A 57 8.398 -13.372 -8.399 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.950 -13.433 -7.060 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.433 -12.376 -8.359 1.00 0.00 H new ATOM 789 N GLU A 58 10.701 -10.565 -6.611 1.00 0.00 N ATOM 790 CA GLU A 58 10.626 -9.409 -5.726 1.00 0.00 C ATOM 791 C GLU A 58 9.560 -8.426 -6.203 1.00 0.00 C ATOM 792 O GLU A 58 9.278 -8.331 -7.397 1.00 0.00 O ATOM 793 CB GLU A 58 11.984 -8.707 -5.650 1.00 0.00 C ATOM 794 CG GLU A 58 12.446 -8.131 -6.978 1.00 0.00 C ATOM 795 CD GLU A 58 13.950 -7.947 -7.042 1.00 0.00 C ATOM 796 OE1 GLU A 58 14.485 -7.159 -6.234 1.00 0.00 O ATOM 797 OE2 GLU A 58 14.592 -8.589 -7.899 1.00 0.00 O ATOM 0 H GLU A 58 11.355 -10.461 -7.387 1.00 0.00 H new ATOM 0 HA GLU A 58 10.351 -9.763 -4.732 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.928 -7.904 -4.915 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.730 -9.416 -5.291 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.130 -8.791 -7.786 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.959 -7.170 -7.142 1.00 0.00 H new ATOM 804 N VAL A 59 8.970 -7.699 -5.260 1.00 0.00 N ATOM 805 CA VAL A 59 7.936 -6.723 -5.582 1.00 0.00 C ATOM 806 C VAL A 59 8.177 -5.405 -4.855 1.00 0.00 C ATOM 807 O VAL A 59 8.043 -5.324 -3.634 1.00 0.00 O ATOM 808 CB VAL A 59 6.535 -7.250 -5.217 1.00 0.00 C ATOM 809 CG1 VAL A 59 5.472 -6.213 -5.548 1.00 0.00 C ATOM 810 CG2 VAL A 59 6.255 -8.561 -5.936 1.00 0.00 C ATOM 0 H VAL A 59 9.190 -7.767 -4.266 1.00 0.00 H new ATOM 0 HA VAL A 59 7.984 -6.554 -6.658 1.00 0.00 H new ATOM 0 HB VAL A 59 6.504 -7.437 -4.144 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.489 -6.603 -5.284 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.665 -5.301 -4.983 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.500 -5.992 -6.615 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.261 -8.919 -5.667 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.304 -8.403 -7.013 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.999 -9.302 -5.644 1.00 0.00 H new ATOM 820 N TYR A 60 8.533 -4.374 -5.613 1.00 0.00 N ATOM 821 CA TYR A 60 8.795 -3.059 -5.041 1.00 0.00 C ATOM 822 C TYR A 60 7.493 -2.299 -4.803 1.00 0.00 C ATOM 823 O TYR A 60 6.419 -2.740 -5.214 1.00 0.00 O ATOM 824 CB TYR A 60 9.709 -2.251 -5.964 1.00 0.00 C ATOM 825 CG TYR A 60 11.137 -2.747 -5.987 1.00 0.00 C ATOM 826 CD1 TYR A 60 11.422 -4.095 -6.171 1.00 0.00 C ATOM 827 CD2 TYR A 60 12.201 -1.869 -5.823 1.00 0.00 C ATOM 828 CE1 TYR A 60 12.726 -4.552 -6.192 1.00 0.00 C ATOM 829 CE2 TYR A 60 13.508 -2.317 -5.845 1.00 0.00 C ATOM 830 CZ TYR A 60 13.765 -3.660 -6.029 1.00 0.00 C ATOM 831 OH TYR A 60 15.065 -4.111 -6.049 1.00 0.00 O ATOM 0 H TYR A 60 8.647 -4.424 -6.625 1.00 0.00 H new ATOM 0 HA TYR A 60 9.292 -3.201 -4.082 1.00 0.00 H new ATOM 0 HB2 TYR A 60 9.307 -2.280 -6.977 1.00 0.00 H new ATOM 0 HB3 TYR A 60 9.700 -1.208 -5.648 1.00 0.00 H new ATOM 0 HD1 TYR A 60 10.611 -4.797 -6.300 1.00 0.00 H new ATOM 0 HD2 TYR A 60 12.003 -0.818 -5.676 1.00 0.00 H new ATOM 0 HE1 TYR A 60 12.930 -5.603 -6.335 1.00 0.00 H new ATOM 0 HE2 TYR A 60 14.323 -1.620 -5.719 1.00 0.00 H new ATOM 0 HH TYR A 60 15.071 -5.089 -6.106 1.00 0.00 H new ATOM 841 N CYS A 61 7.598 -1.154 -4.138 1.00 0.00 N ATOM 842 CA CYS A 61 6.431 -0.330 -3.844 1.00 0.00 C ATOM 843 C CYS A 61 5.408 -0.415 -4.972 1.00 0.00 C ATOM 844 O CYS A 61 5.741 -0.332 -6.154 1.00 0.00 O ATOM 845 CB CYS A 61 6.850 1.125 -3.629 1.00 0.00 C ATOM 846 SG CYS A 61 5.657 2.107 -2.664 1.00 0.00 S ATOM 0 H CYS A 61 8.480 -0.775 -3.792 1.00 0.00 H new ATOM 0 HA CYS A 61 5.971 -0.707 -2.931 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.814 1.143 -3.121 1.00 0.00 H new ATOM 0 HB3 CYS A 61 6.992 1.598 -4.600 1.00 0.00 H new ATOM 0 HG CYS A 61 5.334 1.459 -1.584 1.00 0.00 H new ATOM 851 N PRO A 62 4.130 -0.584 -4.600 1.00 0.00 N ATOM 852 CA PRO A 62 3.031 -0.684 -5.566 1.00 0.00 C ATOM 853 C PRO A 62 2.754 0.642 -6.267 1.00 0.00 C ATOM 854 O PRO A 62 1.815 0.754 -7.055 1.00 0.00 O ATOM 855 CB PRO A 62 1.836 -1.092 -4.701 1.00 0.00 C ATOM 856 CG PRO A 62 2.165 -0.590 -3.338 1.00 0.00 C ATOM 857 CD PRO A 62 3.660 -0.692 -3.209 1.00 0.00 C ATOM 0 HA PRO A 62 3.254 -1.388 -6.368 1.00 0.00 H new ATOM 0 HB2 PRO A 62 0.910 -0.652 -5.072 1.00 0.00 H new ATOM 0 HB3 PRO A 62 1.698 -2.173 -4.702 1.00 0.00 H new ATOM 0 HG2 PRO A 62 1.832 0.440 -3.210 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.666 -1.184 -2.572 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.065 0.105 -2.585 1.00 0.00 H new ATOM 0 HD3 PRO A 62 3.961 -1.636 -2.755 1.00 0.00 H new ATOM 865 N SER A 63 3.577 1.644 -5.975 1.00 0.00 N ATOM 866 CA SER A 63 3.418 2.963 -6.575 1.00 0.00 C ATOM 867 C SER A 63 4.350 3.132 -7.772 1.00 0.00 C ATOM 868 O SER A 63 4.040 3.856 -8.717 1.00 0.00 O ATOM 869 CB SER A 63 3.698 4.055 -5.540 1.00 0.00 C ATOM 870 OG SER A 63 5.085 4.160 -5.272 1.00 0.00 O ATOM 0 H SER A 63 4.361 1.567 -5.327 1.00 0.00 H new ATOM 0 HA SER A 63 2.389 3.055 -6.921 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.321 5.011 -5.904 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.162 3.832 -4.617 1.00 0.00 H new ATOM 0 HG SER A 63 5.320 3.570 -4.526 1.00 0.00 H new ATOM 876 N GLY A 64 5.494 2.456 -7.723 1.00 0.00 N ATOM 877 CA GLY A 64 6.454 2.543 -8.808 1.00 0.00 C ATOM 878 C GLY A 64 7.564 3.535 -8.521 1.00 0.00 C ATOM 879 O GLY A 64 8.105 4.151 -9.438 1.00 0.00 O ATOM 0 H GLY A 64 5.773 1.850 -6.952 1.00 0.00 H new ATOM 0 HA2 GLY A 64 6.887 1.559 -8.986 1.00 0.00 H new ATOM 0 HA3 GLY A 64 5.938 2.834 -9.723 1.00 0.00 H new ATOM 883 N GLU A 65 7.902 3.689 -7.245 1.00 0.00 N ATOM 884 CA GLU A 65 8.954 4.615 -6.841 1.00 0.00 C ATOM 885 C GLU A 65 10.141 3.864 -6.246 1.00 0.00 C ATOM 886 O GLU A 65 11.240 4.408 -6.130 1.00 0.00 O ATOM 887 CB GLU A 65 8.413 5.624 -5.826 1.00 0.00 C ATOM 888 CG GLU A 65 7.214 6.411 -6.328 1.00 0.00 C ATOM 889 CD GLU A 65 7.595 7.466 -7.349 1.00 0.00 C ATOM 890 OE1 GLU A 65 8.461 7.180 -8.202 1.00 0.00 O ATOM 891 OE2 GLU A 65 7.027 8.577 -7.294 1.00 0.00 O ATOM 0 H GLU A 65 7.464 3.185 -6.474 1.00 0.00 H new ATOM 0 HA GLU A 65 9.293 5.150 -7.728 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.134 5.095 -4.915 1.00 0.00 H new ATOM 0 HB3 GLU A 65 9.208 6.320 -5.560 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.493 5.724 -6.772 1.00 0.00 H new ATOM 0 HG3 GLU A 65 6.719 6.890 -5.483 1.00 0.00 H new ATOM 898 N LYS A 66 9.912 2.611 -5.868 1.00 0.00 N ATOM 899 CA LYS A 66 10.961 1.783 -5.285 1.00 0.00 C ATOM 900 C LYS A 66 11.472 2.390 -3.983 1.00 0.00 C ATOM 901 O LYS A 66 12.680 2.484 -3.762 1.00 0.00 O ATOM 902 CB LYS A 66 12.118 1.619 -6.273 1.00 0.00 C ATOM 903 CG LYS A 66 11.703 1.008 -7.600 1.00 0.00 C ATOM 904 CD LYS A 66 12.811 1.116 -8.634 1.00 0.00 C ATOM 905 CE LYS A 66 13.973 0.192 -8.305 1.00 0.00 C ATOM 906 NZ LYS A 66 14.986 0.860 -7.442 1.00 0.00 N ATOM 0 H LYS A 66 9.008 2.146 -5.955 1.00 0.00 H new ATOM 0 HA LYS A 66 10.537 0.803 -5.066 1.00 0.00 H new ATOM 0 HB2 LYS A 66 12.569 2.594 -6.457 1.00 0.00 H new ATOM 0 HB3 LYS A 66 12.886 0.993 -5.819 1.00 0.00 H new ATOM 0 HG2 LYS A 66 11.442 -0.040 -7.453 1.00 0.00 H new ATOM 0 HG3 LYS A 66 10.809 1.511 -7.969 1.00 0.00 H new ATOM 0 HD2 LYS A 66 12.416 0.869 -9.619 1.00 0.00 H new ATOM 0 HD3 LYS A 66 13.166 2.145 -8.682 1.00 0.00 H new ATOM 0 HE2 LYS A 66 13.597 -0.699 -7.801 1.00 0.00 H new ATOM 0 HE3 LYS A 66 14.446 -0.140 -9.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 15.930 0.743 -7.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 14.764 1.873 -7.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 14.973 0.431 -6.495 1.00 0.00 H new ATOM 920 N CYS A 67 10.546 2.801 -3.123 1.00 0.00 N ATOM 921 CA CYS A 67 10.903 3.398 -1.842 1.00 0.00 C ATOM 922 C CYS A 67 11.712 2.422 -0.993 1.00 0.00 C ATOM 923 O CYS A 67 11.309 1.284 -0.756 1.00 0.00 O ATOM 924 CB CYS A 67 9.643 3.825 -1.086 1.00 0.00 C ATOM 925 SG CYS A 67 8.342 4.530 -2.148 1.00 0.00 S ATOM 0 H CYS A 67 9.542 2.731 -3.290 1.00 0.00 H new ATOM 0 HA CYS A 67 11.517 4.277 -2.038 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.238 2.961 -0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.918 4.560 -0.330 1.00 0.00 H new ATOM 0 HG CYS A 67 7.399 3.652 -2.320 1.00 0.00 H new ATOM 930 N PRO A 68 12.883 2.877 -0.523 1.00 0.00 N ATOM 931 CA PRO A 68 13.774 2.061 0.308 1.00 0.00 C ATOM 932 C PRO A 68 13.201 1.810 1.698 1.00 0.00 C ATOM 933 O PRO A 68 12.279 2.500 2.135 1.00 0.00 O ATOM 934 CB PRO A 68 15.047 2.906 0.398 1.00 0.00 C ATOM 935 CG PRO A 68 14.588 4.307 0.187 1.00 0.00 C ATOM 936 CD PRO A 68 13.428 4.224 -0.765 1.00 0.00 C ATOM 0 HA PRO A 68 13.933 1.070 -0.116 1.00 0.00 H new ATOM 0 HB2 PRO A 68 15.531 2.790 1.368 1.00 0.00 H new ATOM 0 HB3 PRO A 68 15.773 2.609 -0.359 1.00 0.00 H new ATOM 0 HG2 PRO A 68 14.287 4.765 1.129 1.00 0.00 H new ATOM 0 HG3 PRO A 68 15.388 4.922 -0.225 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.688 4.999 -0.565 1.00 0.00 H new ATOM 0 HD3 PRO A 68 13.748 4.348 -1.800 1.00 0.00 H new ATOM 944 N LEU A 69 13.753 0.819 2.390 1.00 0.00 N ATOM 945 CA LEU A 69 13.298 0.477 3.733 1.00 0.00 C ATOM 946 C LEU A 69 13.750 1.525 4.745 1.00 0.00 C ATOM 947 O LEU A 69 14.868 2.035 4.668 1.00 0.00 O ATOM 948 CB LEU A 69 13.826 -0.900 4.137 1.00 0.00 C ATOM 949 CG LEU A 69 12.961 -2.095 3.736 1.00 0.00 C ATOM 950 CD1 LEU A 69 13.824 -3.326 3.506 1.00 0.00 C ATOM 951 CD2 LEU A 69 11.907 -2.371 4.798 1.00 0.00 C ATOM 0 H LEU A 69 14.516 0.238 2.043 1.00 0.00 H new ATOM 0 HA LEU A 69 12.208 0.453 3.725 1.00 0.00 H new ATOM 0 HB2 LEU A 69 14.816 -1.030 3.699 1.00 0.00 H new ATOM 0 HB3 LEU A 69 13.952 -0.915 5.220 1.00 0.00 H new ATOM 0 HG LEU A 69 12.453 -1.854 2.802 1.00 0.00 H new ATOM 0 HD11 LEU A 69 13.191 -4.166 3.221 1.00 0.00 H new ATOM 0 HD12 LEU A 69 14.540 -3.125 2.709 1.00 0.00 H new ATOM 0 HD13 LEU A 69 14.361 -3.570 4.423 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.301 -3.225 4.496 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.396 -2.591 5.747 1.00 0.00 H new ATOM 0 HD23 LEU A 69 11.268 -1.495 4.913 1.00 0.00 H new ATOM 1041 N TRP A 76 12.050 -2.690 0.001 1.00 0.00 N ATOM 1042 CA TRP A 76 11.250 -3.760 0.586 1.00 0.00 C ATOM 1043 C TRP A 76 10.511 -4.540 -0.495 1.00 0.00 C ATOM 1044 O TRP A 76 9.797 -3.961 -1.314 1.00 0.00 O ATOM 1045 CB TRP A 76 10.250 -3.185 1.591 1.00 0.00 C ATOM 1046 CG TRP A 76 9.584 -1.930 1.115 1.00 0.00 C ATOM 1047 CD1 TRP A 76 10.102 -0.667 1.139 1.00 0.00 C ATOM 1048 CD2 TRP A 76 8.275 -1.817 0.546 1.00 0.00 C ATOM 1049 NE1 TRP A 76 9.195 0.224 0.620 1.00 0.00 N ATOM 1050 CE2 TRP A 76 8.066 -0.457 0.247 1.00 0.00 C ATOM 1051 CE3 TRP A 76 7.260 -2.734 0.257 1.00 0.00 C ATOM 1052 CZ2 TRP A 76 6.884 0.007 -0.324 1.00 0.00 C ATOM 1053 CZ3 TRP A 76 6.087 -2.272 -0.310 1.00 0.00 C ATOM 1054 CH2 TRP A 76 5.907 -0.912 -0.596 1.00 0.00 C ATOM 0 HA TRP A 76 11.924 -4.443 1.104 1.00 0.00 H new ATOM 0 HB2 TRP A 76 9.487 -3.934 1.803 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.766 -2.981 2.529 1.00 0.00 H new ATOM 0 HD1 TRP A 76 11.082 -0.407 1.512 1.00 0.00 H new ATOM 0 HE1 TRP A 76 9.338 1.230 0.527 1.00 0.00 H new ATOM 0 HE3 TRP A 76 7.390 -3.784 0.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 6.743 1.055 -0.544 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 5.296 -2.971 -0.536 1.00 0.00 H new ATOM 0 HH2 TRP A 76 4.979 -0.583 -1.040 1.00 0.00 H new ATOM 1065 N ALA A 77 10.686 -5.858 -0.492 1.00 0.00 N ATOM 1066 CA ALA A 77 10.034 -6.717 -1.472 1.00 0.00 C ATOM 1067 C ALA A 77 9.144 -7.751 -0.789 1.00 0.00 C ATOM 1068 O ALA A 77 9.623 -8.590 -0.026 1.00 0.00 O ATOM 1069 CB ALA A 77 11.072 -7.406 -2.344 1.00 0.00 C ATOM 0 H ALA A 77 11.274 -6.353 0.178 1.00 0.00 H new ATOM 0 HA ALA A 77 9.403 -6.092 -2.103 1.00 0.00 H new ATOM 0 HB1 ALA A 77 10.570 -8.044 -3.071 1.00 0.00 H new ATOM 0 HB2 ALA A 77 11.664 -6.655 -2.867 1.00 0.00 H new ATOM 0 HB3 ALA A 77 11.727 -8.013 -1.719 1.00 0.00 H new ATOM 1075 N PHE A 78 7.847 -7.684 -1.068 1.00 0.00 N ATOM 1076 CA PHE A 78 6.889 -8.614 -0.479 1.00 0.00 C ATOM 1077 C PHE A 78 7.469 -10.024 -0.416 1.00 0.00 C ATOM 1078 O PHE A 78 8.085 -10.496 -1.371 1.00 0.00 O ATOM 1079 CB PHE A 78 5.589 -8.620 -1.286 1.00 0.00 C ATOM 1080 CG PHE A 78 4.729 -7.413 -1.045 1.00 0.00 C ATOM 1081 CD1 PHE A 78 4.180 -7.176 0.205 1.00 0.00 C ATOM 1082 CD2 PHE A 78 4.469 -6.515 -2.067 1.00 0.00 C ATOM 1083 CE1 PHE A 78 3.387 -6.066 0.430 1.00 0.00 C ATOM 1084 CE2 PHE A 78 3.677 -5.403 -1.849 1.00 0.00 C ATOM 1085 CZ PHE A 78 3.136 -5.178 -0.598 1.00 0.00 C ATOM 0 H PHE A 78 7.434 -6.996 -1.698 1.00 0.00 H new ATOM 0 HA PHE A 78 6.675 -8.282 0.537 1.00 0.00 H new ATOM 0 HB2 PHE A 78 5.830 -8.679 -2.347 1.00 0.00 H new ATOM 0 HB3 PHE A 78 5.021 -9.517 -1.038 1.00 0.00 H new ATOM 0 HD1 PHE A 78 4.374 -7.866 1.013 1.00 0.00 H new ATOM 0 HD2 PHE A 78 4.890 -6.686 -3.047 1.00 0.00 H new ATOM 0 HE1 PHE A 78 2.964 -5.893 1.409 1.00 0.00 H new ATOM 0 HE2 PHE A 78 3.482 -4.711 -2.655 1.00 0.00 H new ATOM 0 HZ PHE A 78 2.518 -4.310 -0.424 1.00 0.00 H new ATOM 1095 N MET A 79 7.266 -10.691 0.715 1.00 0.00 N ATOM 1096 CA MET A 79 7.767 -12.047 0.903 1.00 0.00 C ATOM 1097 C MET A 79 6.659 -13.072 0.683 1.00 0.00 C ATOM 1098 O MET A 79 5.496 -12.816 0.994 1.00 0.00 O ATOM 1099 CB MET A 79 8.355 -12.207 2.306 1.00 0.00 C ATOM 1100 CG MET A 79 8.224 -13.616 2.863 1.00 0.00 C ATOM 1101 SD MET A 79 9.565 -14.044 3.990 1.00 0.00 S ATOM 1102 CE MET A 79 10.739 -14.780 2.855 1.00 0.00 C ATOM 0 H MET A 79 6.758 -10.314 1.515 1.00 0.00 H new ATOM 0 HA MET A 79 8.551 -12.223 0.167 1.00 0.00 H new ATOM 0 HB2 MET A 79 9.409 -11.931 2.283 1.00 0.00 H new ATOM 0 HB3 MET A 79 7.858 -11.511 2.981 1.00 0.00 H new ATOM 0 HG2 MET A 79 7.272 -13.709 3.385 1.00 0.00 H new ATOM 0 HG3 MET A 79 8.206 -14.328 2.038 1.00 0.00 H new ATOM 0 HE1 MET A 79 11.626 -15.097 3.404 1.00 0.00 H new ATOM 0 HE2 MET A 79 10.284 -15.644 2.371 1.00 0.00 H new ATOM 0 HE3 MET A 79 11.022 -14.048 2.099 1.00 0.00 H new ATOM 1112 N GLN A 80 7.028 -14.230 0.145 1.00 0.00 N ATOM 1113 CA GLN A 80 6.063 -15.291 -0.117 1.00 0.00 C ATOM 1114 C GLN A 80 4.929 -15.260 0.902 1.00 0.00 C ATOM 1115 O GLN A 80 3.762 -15.437 0.553 1.00 0.00 O ATOM 1116 CB GLN A 80 6.754 -16.656 -0.086 1.00 0.00 C ATOM 1117 CG GLN A 80 7.693 -16.889 -1.259 1.00 0.00 C ATOM 1118 CD GLN A 80 9.056 -16.259 -1.050 1.00 0.00 C ATOM 1119 OE1 GLN A 80 9.867 -16.753 -0.266 1.00 0.00 O ATOM 1120 NE2 GLN A 80 9.315 -15.162 -1.751 1.00 0.00 N ATOM 0 H GLN A 80 7.987 -14.457 -0.118 1.00 0.00 H new ATOM 0 HA GLN A 80 5.641 -15.127 -1.108 1.00 0.00 H new ATOM 0 HB2 GLN A 80 7.317 -16.748 0.843 1.00 0.00 H new ATOM 0 HB3 GLN A 80 5.995 -17.438 -0.078 1.00 0.00 H new ATOM 0 HG2 GLN A 80 7.813 -17.961 -1.416 1.00 0.00 H new ATOM 0 HG3 GLN A 80 7.244 -16.482 -2.165 1.00 0.00 H new ATOM 0 HE21 GLN A 80 8.613 -14.787 -2.389 1.00 0.00 H new ATOM 0 HE22 GLN A 80 10.216 -14.694 -1.651 1.00 0.00 H new ATOM 1129 N GLY A 81 5.279 -15.033 2.164 1.00 0.00 N ATOM 1130 CA GLY A 81 4.279 -14.983 3.215 1.00 0.00 C ATOM 1131 C GLY A 81 3.118 -14.072 2.867 1.00 0.00 C ATOM 1132 O GLY A 81 2.020 -14.542 2.572 1.00 0.00 O ATOM 0 H GLY A 81 6.238 -14.883 2.478 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.904 -15.989 3.404 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.744 -14.638 4.139 1.00 0.00 H new ATOM 1136 N GLU A 82 3.362 -12.766 2.902 1.00 0.00 N ATOM 1137 CA GLU A 82 2.326 -11.787 2.590 1.00 0.00 C ATOM 1138 C GLU A 82 1.839 -11.950 1.153 1.00 0.00 C ATOM 1139 O GLU A 82 0.636 -11.936 0.889 1.00 0.00 O ATOM 1140 CB GLU A 82 2.854 -10.367 2.804 1.00 0.00 C ATOM 1141 CG GLU A 82 1.778 -9.371 3.202 1.00 0.00 C ATOM 1142 CD GLU A 82 1.599 -9.276 4.705 1.00 0.00 C ATOM 1143 OE1 GLU A 82 2.369 -8.532 5.348 1.00 0.00 O ATOM 1144 OE2 GLU A 82 0.690 -9.946 5.238 1.00 0.00 O ATOM 0 H GLU A 82 4.267 -12.361 3.143 1.00 0.00 H new ATOM 0 HA GLU A 82 1.485 -11.959 3.262 1.00 0.00 H new ATOM 0 HB2 GLU A 82 3.623 -10.387 3.577 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.333 -10.024 1.887 1.00 0.00 H new ATOM 0 HG2 GLU A 82 2.034 -8.388 2.807 1.00 0.00 H new ATOM 0 HG3 GLU A 82 0.832 -9.661 2.745 1.00 0.00 H new ATOM 1151 N ILE A 83 2.781 -12.104 0.229 1.00 0.00 N ATOM 1152 CA ILE A 83 2.449 -12.270 -1.180 1.00 0.00 C ATOM 1153 C ILE A 83 1.186 -13.108 -1.352 1.00 0.00 C ATOM 1154 O ILE A 83 0.380 -12.858 -2.248 1.00 0.00 O ATOM 1155 CB ILE A 83 3.601 -12.934 -1.956 1.00 0.00 C ATOM 1156 CG1 ILE A 83 4.837 -12.031 -1.950 1.00 0.00 C ATOM 1157 CG2 ILE A 83 3.171 -13.242 -3.383 1.00 0.00 C ATOM 1158 CD1 ILE A 83 6.025 -12.627 -2.671 1.00 0.00 C ATOM 0 H ILE A 83 3.781 -12.117 0.431 1.00 0.00 H new ATOM 0 HA ILE A 83 2.278 -11.272 -1.583 1.00 0.00 H new ATOM 0 HB ILE A 83 3.857 -13.872 -1.464 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.582 -11.078 -2.413 1.00 0.00 H new ATOM 0 HG13 ILE A 83 5.117 -11.820 -0.918 1.00 0.00 H new ATOM 0 HG21 ILE A 83 3.996 -13.711 -3.919 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.317 -13.919 -3.368 1.00 0.00 H new ATOM 0 HG23 ILE A 83 2.891 -12.317 -3.886 1.00 0.00 H new ATOM 0 HD11 ILE A 83 6.864 -11.932 -2.626 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.306 -13.566 -2.195 1.00 0.00 H new ATOM 0 HD13 ILE A 83 5.763 -12.813 -3.713 1.00 0.00 H new ATOM 1170 N ALA A 84 1.020 -14.102 -0.486 1.00 0.00 N ATOM 1171 CA ALA A 84 -0.147 -14.974 -0.539 1.00 0.00 C ATOM 1172 C ALA A 84 -1.264 -14.453 0.358 1.00 0.00 C ATOM 1173 O ALA A 84 -2.439 -14.490 -0.009 1.00 0.00 O ATOM 1174 CB ALA A 84 0.236 -16.392 -0.140 1.00 0.00 C ATOM 0 H ALA A 84 1.679 -14.324 0.261 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.516 -14.984 -1.564 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.645 -17.033 -0.184 1.00 0.00 H new ATOM 0 HB2 ALA A 84 0.995 -16.770 -0.825 1.00 0.00 H new ATOM 0 HB3 ALA A 84 0.633 -16.390 0.875 1.00 0.00 H new ATOM 1180 N THR A 85 -0.890 -13.966 1.538 1.00 0.00 N ATOM 1181 CA THR A 85 -1.861 -13.439 2.489 1.00 0.00 C ATOM 1182 C THR A 85 -2.755 -12.390 1.838 1.00 0.00 C ATOM 1183 O THR A 85 -3.974 -12.404 2.014 1.00 0.00 O ATOM 1184 CB THR A 85 -1.165 -12.815 3.714 1.00 0.00 C ATOM 1185 OG1 THR A 85 -0.402 -13.811 4.404 1.00 0.00 O ATOM 1186 CG2 THR A 85 -2.185 -12.202 4.661 1.00 0.00 C ATOM 0 H THR A 85 0.078 -13.926 1.857 1.00 0.00 H new ATOM 0 HA THR A 85 -2.472 -14.280 2.816 1.00 0.00 H new ATOM 0 HB THR A 85 -0.499 -12.027 3.364 1.00 0.00 H new ATOM 0 HG1 THR A 85 0.361 -14.080 3.851 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.671 -11.768 5.518 1.00 0.00 H new ATOM 0 HG22 THR A 85 -2.743 -11.424 4.140 1.00 0.00 H new ATOM 0 HG23 THR A 85 -2.873 -12.974 5.004 1.00 0.00 H new ATOM 1194 N ILE A 86 -2.143 -11.484 1.084 1.00 0.00 N ATOM 1195 CA ILE A 86 -2.886 -10.429 0.404 1.00 0.00 C ATOM 1196 C ILE A 86 -3.545 -10.952 -0.867 1.00 0.00 C ATOM 1197 O ILE A 86 -4.752 -10.803 -1.060 1.00 0.00 O ATOM 1198 CB ILE A 86 -1.974 -9.241 0.045 1.00 0.00 C ATOM 1199 CG1 ILE A 86 -1.318 -8.674 1.306 1.00 0.00 C ATOM 1200 CG2 ILE A 86 -2.769 -8.162 -0.675 1.00 0.00 C ATOM 1201 CD1 ILE A 86 -0.078 -7.853 1.025 1.00 0.00 C ATOM 0 H ILE A 86 -1.135 -11.459 0.928 1.00 0.00 H new ATOM 0 HA ILE A 86 -3.657 -10.089 1.096 1.00 0.00 H new ATOM 0 HB ILE A 86 -1.189 -9.594 -0.623 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -2.042 -8.054 1.835 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -1.056 -9.497 1.971 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -2.111 -7.329 -0.922 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -3.194 -8.573 -1.591 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -3.573 -7.810 -0.029 1.00 0.00 H new ATOM 0 HD11 ILE A 86 0.334 -7.483 1.964 1.00 0.00 H new ATOM 0 HD12 ILE A 86 0.664 -8.474 0.523 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -0.337 -7.009 0.385 1.00 0.00 H new ATOM 1213 N LEU A 87 -2.745 -11.567 -1.732 1.00 0.00 N ATOM 1214 CA LEU A 87 -3.250 -12.115 -2.986 1.00 0.00 C ATOM 1215 C LEU A 87 -4.622 -12.751 -2.788 1.00 0.00 C ATOM 1216 O LEU A 87 -5.590 -12.385 -3.455 1.00 0.00 O ATOM 1217 CB LEU A 87 -2.271 -13.149 -3.544 1.00 0.00 C ATOM 1218 CG LEU A 87 -1.162 -12.605 -4.444 1.00 0.00 C ATOM 1219 CD1 LEU A 87 -0.178 -13.707 -4.804 1.00 0.00 C ATOM 1220 CD2 LEU A 87 -1.751 -11.982 -5.701 1.00 0.00 C ATOM 0 H LEU A 87 -1.744 -11.698 -1.588 1.00 0.00 H new ATOM 0 HA LEU A 87 -3.349 -11.296 -3.699 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -1.808 -13.671 -2.706 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -2.838 -13.890 -4.107 1.00 0.00 H new ATOM 0 HG LEU A 87 -0.625 -11.830 -3.897 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.604 -13.301 -5.445 1.00 0.00 H new ATOM 0 HD12 LEU A 87 0.270 -14.107 -3.894 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -0.702 -14.504 -5.331 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -0.946 -11.600 -6.329 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -2.314 -12.736 -6.251 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.415 -11.163 -5.424 1.00 0.00 H new