USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=18 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 40:sc= 0.503! USER MOD Set 1.2: A 35 SER OG : rot -129:sc= -0.865 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -2.23 K(o=-4.5,f=-2.7) USER MOD Set 1.4: A 61 CYS SG : rot 118:sc= -1.01! USER MOD Set 1.5: A 63 SER OG : rot -93:sc= 0.0345 USER MOD Set 1.6: A 67 CYS SG : rot 116:sc= -0.963 USER MOD Set 2.1: A 18 CYS SG : rot 23:sc= 1.91 USER MOD Set 2.2: A 21 CYS SG : rot 47:sc= 0.249 USER MOD Set 2.3: A 42 CYS SG : rot -71:sc= -1.3! USER MOD Set 2.4: A 45 CYS SG : rot 168:sc= -1.34 USER MOD Single : A 17 CYS SG : rot 31:sc= 0.0994 USER MOD Single : A 19 THR OG1 : rot -170:sc= 0.00765 USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 32 GLN : amide:sc= -5.57! C(o=-5.6!,f=-4.6!) USER MOD Single : A 38 SER OG : rot 180:sc= -0.36 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 90:sc= -0.499 USER MOD Single : A 49 SER OG : rot 100:sc= -0.0651 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -4.46! C(o=-4.5!,f=-10!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot -22:sc= 0.0161 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 GLN : amide:sc= -0.496 X(o=-0.5,f=-0.81) USER MOD Single : A 85 THR OG1 : rot 75:sc= 0.454 USER MOD ----------------------------------------------------------------- ATOM 183 N CYS A 17 -6.930 7.279 3.931 1.00 0.00 N ATOM 184 CA CYS A 17 -7.482 7.084 2.595 1.00 0.00 C ATOM 185 C CYS A 17 -6.416 6.566 1.636 1.00 0.00 C ATOM 186 O CYS A 17 -5.348 7.164 1.496 1.00 0.00 O ATOM 187 CB CYS A 17 -8.068 8.394 2.067 1.00 0.00 C ATOM 188 SG CYS A 17 -6.869 9.742 1.944 1.00 0.00 S ATOM 0 HA CYS A 17 -8.276 6.340 2.662 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.500 8.216 1.082 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.883 8.705 2.721 1.00 0.00 H new ATOM 0 HG CYS A 17 -5.689 9.253 1.701 1.00 0.00 H new ATOM 194 N CYS A 18 -6.711 5.450 0.977 1.00 0.00 N ATOM 195 CA CYS A 18 -5.778 4.850 0.032 1.00 0.00 C ATOM 196 C CYS A 18 -5.240 5.895 -0.941 1.00 0.00 C ATOM 197 O CYS A 18 -5.880 6.919 -1.186 1.00 0.00 O ATOM 198 CB CYS A 18 -6.460 3.720 -0.742 1.00 0.00 C ATOM 199 SG CYS A 18 -5.329 2.748 -1.789 1.00 0.00 S ATOM 0 H CYS A 18 -7.590 4.943 1.081 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.941 4.441 0.597 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.947 3.051 -0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.244 4.145 -1.369 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.114 2.866 -1.342 1.00 0.00 H new ATOM 204 N THR A 19 -4.060 5.631 -1.492 1.00 0.00 N ATOM 205 CA THR A 19 -3.435 6.548 -2.437 1.00 0.00 C ATOM 206 C THR A 19 -3.881 6.254 -3.865 1.00 0.00 C ATOM 207 O THR A 19 -3.927 7.151 -4.708 1.00 0.00 O ATOM 208 CB THR A 19 -1.899 6.469 -2.365 1.00 0.00 C ATOM 209 OG1 THR A 19 -1.424 7.200 -1.228 1.00 0.00 O ATOM 210 CG2 THR A 19 -1.267 7.026 -3.632 1.00 0.00 C ATOM 0 H THR A 19 -3.517 4.789 -1.300 1.00 0.00 H new ATOM 0 HA THR A 19 -3.753 7.553 -2.159 1.00 0.00 H new ATOM 0 HB THR A 19 -1.616 5.421 -2.268 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.448 7.279 -1.274 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.182 6.959 -3.557 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.607 6.450 -4.492 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.559 8.069 -3.756 1.00 0.00 H new ATOM 218 N ILE A 20 -4.207 4.994 -4.130 1.00 0.00 N ATOM 219 CA ILE A 20 -4.651 4.583 -5.457 1.00 0.00 C ATOM 220 C ILE A 20 -6.164 4.717 -5.596 1.00 0.00 C ATOM 221 O ILE A 20 -6.664 5.199 -6.613 1.00 0.00 O ATOM 222 CB ILE A 20 -4.246 3.129 -5.761 1.00 0.00 C ATOM 223 CG1 ILE A 20 -2.722 3.004 -5.826 1.00 0.00 C ATOM 224 CG2 ILE A 20 -4.876 2.665 -7.065 1.00 0.00 C ATOM 225 CD1 ILE A 20 -2.232 1.573 -5.808 1.00 0.00 C ATOM 0 H ILE A 20 -4.172 4.240 -3.444 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.162 5.245 -6.172 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.611 2.490 -4.956 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.364 3.491 -6.733 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.285 3.540 -4.983 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.580 1.635 -7.266 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.962 2.722 -6.985 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.538 3.305 -7.880 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.143 1.561 -5.857 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.560 1.088 -4.889 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.640 1.038 -6.666 1.00 0.00 H new ATOM 237 N CYS A 21 -6.887 4.290 -4.567 1.00 0.00 N ATOM 238 CA CYS A 21 -8.344 4.363 -4.573 1.00 0.00 C ATOM 239 C CYS A 21 -8.820 5.755 -4.168 1.00 0.00 C ATOM 240 O CYS A 21 -9.656 6.357 -4.842 1.00 0.00 O ATOM 241 CB CYS A 21 -8.931 3.315 -3.626 1.00 0.00 C ATOM 242 SG CYS A 21 -8.329 1.622 -3.925 1.00 0.00 S ATOM 0 H CYS A 21 -6.488 3.890 -3.718 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.690 4.161 -5.587 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.696 3.597 -2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.017 3.325 -3.719 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.035 1.637 -4.050 1.00 0.00 H new ATOM 247 N HIS A 22 -8.283 6.259 -3.062 1.00 0.00 N ATOM 248 CA HIS A 22 -8.652 7.581 -2.566 1.00 0.00 C ATOM 249 C HIS A 22 -10.109 7.604 -2.115 1.00 0.00 C ATOM 250 O HIS A 22 -10.844 8.546 -2.409 1.00 0.00 O ATOM 251 CB HIS A 22 -8.424 8.636 -3.649 1.00 0.00 C ATOM 252 CG HIS A 22 -8.140 10.002 -3.104 1.00 0.00 C ATOM 253 ND1 HIS A 22 -9.125 10.936 -2.862 1.00 0.00 N ATOM 254 CD2 HIS A 22 -6.972 10.588 -2.750 1.00 0.00 C ATOM 255 CE1 HIS A 22 -8.575 12.039 -2.386 1.00 0.00 C ATOM 256 NE2 HIS A 22 -7.270 11.854 -2.308 1.00 0.00 N ATOM 0 H HIS A 22 -7.591 5.773 -2.492 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.021 7.810 -1.707 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -7.590 8.324 -4.278 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.305 8.685 -4.288 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.989 10.143 -2.805 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.103 12.939 -2.108 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.593 12.540 -1.974 1.00 0.00 H new ATOM 380 N PHE A 30 -4.534 -2.700 5.576 1.00 0.00 N ATOM 381 CA PHE A 30 -4.010 -2.101 4.354 1.00 0.00 C ATOM 382 C PHE A 30 -2.491 -1.967 4.422 1.00 0.00 C ATOM 383 O PHE A 30 -1.916 -1.835 5.502 1.00 0.00 O ATOM 384 CB PHE A 30 -4.644 -0.728 4.122 1.00 0.00 C ATOM 385 CG PHE A 30 -3.951 0.385 4.856 1.00 0.00 C ATOM 386 CD1 PHE A 30 -4.339 0.732 6.140 1.00 0.00 C ATOM 387 CD2 PHE A 30 -2.911 1.082 4.262 1.00 0.00 C ATOM 388 CE1 PHE A 30 -3.703 1.756 6.817 1.00 0.00 C ATOM 389 CE2 PHE A 30 -2.272 2.106 4.934 1.00 0.00 C ATOM 390 CZ PHE A 30 -2.668 2.443 6.214 1.00 0.00 C ATOM 0 HA PHE A 30 -4.263 -2.756 3.520 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.636 -0.509 3.054 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.688 -0.762 4.432 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.147 0.197 6.617 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.596 0.822 3.262 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.015 2.018 7.817 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.464 2.643 4.459 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.169 3.242 6.742 1.00 0.00 H new ATOM 400 N VAL A 31 -1.848 -2.003 3.259 1.00 0.00 N ATOM 401 CA VAL A 31 -0.397 -1.886 3.185 1.00 0.00 C ATOM 402 C VAL A 31 0.039 -0.426 3.222 1.00 0.00 C ATOM 403 O VAL A 31 -0.559 0.427 2.566 1.00 0.00 O ATOM 404 CB VAL A 31 0.155 -2.543 1.905 1.00 0.00 C ATOM 405 CG1 VAL A 31 1.674 -2.478 1.883 1.00 0.00 C ATOM 406 CG2 VAL A 31 -0.327 -3.981 1.795 1.00 0.00 C ATOM 0 H VAL A 31 -2.309 -2.112 2.356 1.00 0.00 H new ATOM 0 HA VAL A 31 0.007 -2.405 4.054 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.220 -1.991 1.043 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.045 -2.947 0.972 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.994 -1.436 1.911 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.073 -3.004 2.750 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.072 -4.430 0.885 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.017 -4.547 2.660 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.416 -3.998 1.760 1.00 0.00 H new ATOM 416 N GLN A 32 1.085 -0.145 3.993 1.00 0.00 N ATOM 417 CA GLN A 32 1.601 1.213 4.115 1.00 0.00 C ATOM 418 C GLN A 32 3.116 1.237 3.945 1.00 0.00 C ATOM 419 O GLN A 32 3.824 0.374 4.464 1.00 0.00 O ATOM 420 CB GLN A 32 1.218 1.806 5.472 1.00 0.00 C ATOM 421 CG GLN A 32 2.047 3.019 5.862 1.00 0.00 C ATOM 422 CD GLN A 32 1.676 4.258 5.070 1.00 0.00 C ATOM 423 OE1 GLN A 32 0.555 4.758 5.168 1.00 0.00 O ATOM 424 NE2 GLN A 32 2.618 4.761 4.280 1.00 0.00 N ATOM 0 H GLN A 32 1.591 -0.840 4.542 1.00 0.00 H new ATOM 0 HA GLN A 32 1.156 1.817 3.324 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.165 2.087 5.452 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.329 1.039 6.239 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.914 3.219 6.925 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.103 2.797 5.709 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.533 4.314 4.230 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.426 5.594 3.724 1.00 0.00 H new ATOM 433 N CYS A 33 3.609 2.232 3.214 1.00 0.00 N ATOM 434 CA CYS A 33 5.040 2.369 2.974 1.00 0.00 C ATOM 435 C CYS A 33 5.767 2.792 4.247 1.00 0.00 C ATOM 436 O CYS A 33 5.396 3.760 4.911 1.00 0.00 O ATOM 437 CB CYS A 33 5.297 3.390 1.864 1.00 0.00 C ATOM 438 SG CYS A 33 6.797 3.061 0.884 1.00 0.00 S ATOM 0 H CYS A 33 3.037 2.955 2.778 1.00 0.00 H new ATOM 0 HA CYS A 33 5.425 1.398 2.662 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.436 3.409 1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.377 4.382 2.309 1.00 0.00 H new ATOM 0 HG CYS A 33 6.902 1.784 0.667 1.00 0.00 H new ATOM 443 N PRO A 34 6.828 2.050 4.597 1.00 0.00 N ATOM 444 CA PRO A 34 7.630 2.329 5.792 1.00 0.00 C ATOM 445 C PRO A 34 8.447 3.610 5.656 1.00 0.00 C ATOM 446 O PRO A 34 8.810 4.234 6.652 1.00 0.00 O ATOM 447 CB PRO A 34 8.555 1.113 5.891 1.00 0.00 C ATOM 448 CG PRO A 34 8.657 0.601 4.496 1.00 0.00 C ATOM 449 CD PRO A 34 7.327 0.882 3.853 1.00 0.00 C ATOM 0 HA PRO A 34 7.008 2.481 6.674 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.533 1.391 6.283 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.145 0.357 6.561 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.464 1.097 3.956 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.877 -0.467 4.487 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.432 1.098 2.790 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.651 0.031 3.940 1.00 0.00 H new ATOM 457 N SER A 35 8.732 3.995 4.416 1.00 0.00 N ATOM 458 CA SER A 35 9.509 5.200 4.150 1.00 0.00 C ATOM 459 C SER A 35 8.593 6.380 3.840 1.00 0.00 C ATOM 460 O SER A 35 8.863 7.512 4.241 1.00 0.00 O ATOM 461 CB SER A 35 10.470 4.965 2.982 1.00 0.00 C ATOM 462 OG SER A 35 9.829 4.269 1.927 1.00 0.00 O ATOM 0 H SER A 35 8.437 3.490 3.580 1.00 0.00 H new ATOM 0 HA SER A 35 10.086 5.436 5.044 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.844 5.921 2.617 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.333 4.395 3.326 1.00 0.00 H new ATOM 0 HG SER A 35 10.376 3.500 1.663 1.00 0.00 H new ATOM 468 N VAL A 36 7.508 6.106 3.124 1.00 0.00 N ATOM 469 CA VAL A 36 6.550 7.144 2.760 1.00 0.00 C ATOM 470 C VAL A 36 5.259 7.004 3.559 1.00 0.00 C ATOM 471 O VAL A 36 4.526 6.022 3.435 1.00 0.00 O ATOM 472 CB VAL A 36 6.218 7.099 1.257 1.00 0.00 C ATOM 473 CG1 VAL A 36 5.212 8.183 0.900 1.00 0.00 C ATOM 474 CG2 VAL A 36 7.485 7.242 0.427 1.00 0.00 C ATOM 0 H VAL A 36 7.270 5.174 2.784 1.00 0.00 H new ATOM 0 HA VAL A 36 7.016 8.101 2.993 1.00 0.00 H new ATOM 0 HB VAL A 36 5.770 6.132 1.030 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.989 8.136 -0.166 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.295 8.030 1.469 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.630 9.161 1.141 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.232 7.208 -0.633 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.964 8.194 0.655 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.169 6.426 0.663 1.00 0.00 H new ATOM 484 N PRO A 37 4.971 8.009 4.400 1.00 0.00 N ATOM 485 CA PRO A 37 3.767 8.022 5.235 1.00 0.00 C ATOM 486 C PRO A 37 2.495 8.213 4.416 1.00 0.00 C ATOM 487 O PRO A 37 1.426 7.732 4.791 1.00 0.00 O ATOM 488 CB PRO A 37 3.991 9.219 6.162 1.00 0.00 C ATOM 489 CG PRO A 37 4.912 10.115 5.408 1.00 0.00 C ATOM 490 CD PRO A 37 5.800 9.210 4.599 1.00 0.00 C ATOM 0 HA PRO A 37 3.626 7.078 5.762 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.052 9.721 6.394 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.429 8.909 7.111 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.355 10.794 4.762 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.499 10.732 6.088 1.00 0.00 H new ATOM 0 HD2 PRO A 37 6.081 9.666 3.650 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.725 8.977 5.127 1.00 0.00 H new ATOM 498 N SER A 38 2.619 8.917 3.296 1.00 0.00 N ATOM 499 CA SER A 38 1.478 9.174 2.425 1.00 0.00 C ATOM 500 C SER A 38 1.059 7.906 1.688 1.00 0.00 C ATOM 501 O SER A 38 -0.128 7.591 1.594 1.00 0.00 O ATOM 502 CB SER A 38 1.816 10.275 1.417 1.00 0.00 C ATOM 503 OG SER A 38 2.819 9.846 0.512 1.00 0.00 O ATOM 0 H SER A 38 3.498 9.320 2.970 1.00 0.00 H new ATOM 0 HA SER A 38 0.646 9.503 3.047 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.919 10.555 0.865 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.156 11.165 1.946 1.00 0.00 H new ATOM 0 HG SER A 38 3.016 10.566 -0.123 1.00 0.00 H new ATOM 509 N HIS A 39 2.043 7.179 1.167 1.00 0.00 N ATOM 510 CA HIS A 39 1.778 5.944 0.439 1.00 0.00 C ATOM 511 C HIS A 39 0.840 5.037 1.230 1.00 0.00 C ATOM 512 O HIS A 39 1.196 4.538 2.298 1.00 0.00 O ATOM 513 CB HIS A 39 3.087 5.210 0.145 1.00 0.00 C ATOM 514 CG HIS A 39 3.729 5.623 -1.144 1.00 0.00 C ATOM 515 ND1 HIS A 39 5.022 5.287 -1.482 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.246 6.347 -2.181 1.00 0.00 C ATOM 517 CE1 HIS A 39 5.309 5.788 -2.671 1.00 0.00 C ATOM 518 NE2 HIS A 39 4.247 6.436 -3.116 1.00 0.00 N ATOM 0 H HIS A 39 3.031 7.424 1.236 1.00 0.00 H new ATOM 0 HA HIS A 39 1.295 6.203 -0.503 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.785 5.388 0.963 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.894 4.137 0.118 1.00 0.00 H new ATOM 0 HD1 HIS A 39 5.658 4.737 -0.905 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.257 6.775 -2.258 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.251 5.685 -3.190 1.00 0.00 H new ATOM 526 N LYS A 40 -0.360 4.829 0.700 1.00 0.00 N ATOM 527 CA LYS A 40 -1.350 3.983 1.355 1.00 0.00 C ATOM 528 C LYS A 40 -2.009 3.040 0.353 1.00 0.00 C ATOM 529 O LYS A 40 -2.966 3.411 -0.326 1.00 0.00 O ATOM 530 CB LYS A 40 -2.415 4.843 2.038 1.00 0.00 C ATOM 531 CG LYS A 40 -2.034 5.283 3.441 1.00 0.00 C ATOM 532 CD LYS A 40 -2.848 6.486 3.889 1.00 0.00 C ATOM 533 CE LYS A 40 -2.171 7.221 5.036 1.00 0.00 C ATOM 534 NZ LYS A 40 -3.140 8.037 5.820 1.00 0.00 N ATOM 0 H LYS A 40 -0.671 5.235 -0.182 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.837 3.384 2.108 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.603 5.726 1.428 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.349 4.282 2.083 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.189 4.458 4.137 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.973 5.529 3.470 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.985 7.167 3.049 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.841 6.160 4.200 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.687 6.500 5.694 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.387 7.868 4.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.640 8.522 6.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.583 8.742 5.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.874 7.417 6.218 1.00 0.00 H new ATOM 548 N PHE A 41 -1.491 1.819 0.267 1.00 0.00 N ATOM 549 CA PHE A 41 -2.030 0.823 -0.652 1.00 0.00 C ATOM 550 C PHE A 41 -2.718 -0.305 0.111 1.00 0.00 C ATOM 551 O PHE A 41 -2.124 -0.925 0.994 1.00 0.00 O ATOM 552 CB PHE A 41 -0.915 0.254 -1.532 1.00 0.00 C ATOM 553 CG PHE A 41 0.196 1.230 -1.798 1.00 0.00 C ATOM 554 CD1 PHE A 41 0.106 2.133 -2.845 1.00 0.00 C ATOM 555 CD2 PHE A 41 1.329 1.244 -1.001 1.00 0.00 C ATOM 556 CE1 PHE A 41 1.127 3.031 -3.092 1.00 0.00 C ATOM 557 CE2 PHE A 41 2.353 2.141 -1.243 1.00 0.00 C ATOM 558 CZ PHE A 41 2.251 3.036 -2.290 1.00 0.00 C ATOM 0 H PHE A 41 -0.699 1.496 0.822 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.769 1.312 -1.286 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.501 -0.633 -1.052 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.341 -0.067 -2.482 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.771 2.135 -3.475 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.413 0.546 -0.181 1.00 0.00 H new ATOM 0 HE1 PHE A 41 1.046 3.729 -3.912 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.231 2.142 -0.614 1.00 0.00 H new ATOM 0 HZ PHE A 41 3.049 3.738 -2.481 1.00 0.00 H new ATOM 568 N CYS A 42 -3.974 -0.566 -0.236 1.00 0.00 N ATOM 569 CA CYS A 42 -4.744 -1.618 0.415 1.00 0.00 C ATOM 570 C CYS A 42 -4.452 -2.977 -0.216 1.00 0.00 C ATOM 571 O CYS A 42 -3.567 -3.102 -1.063 1.00 0.00 O ATOM 572 CB CYS A 42 -6.241 -1.313 0.326 1.00 0.00 C ATOM 573 SG CYS A 42 -6.794 -0.781 -1.326 1.00 0.00 S ATOM 0 H CYS A 42 -4.480 -0.063 -0.965 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.449 -1.653 1.464 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.800 -2.203 0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.486 -0.534 1.048 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.343 0.413 -1.571 1.00 0.00 H new ATOM 578 N PHE A 43 -5.203 -3.991 0.201 1.00 0.00 N ATOM 579 CA PHE A 43 -5.025 -5.340 -0.322 1.00 0.00 C ATOM 580 C PHE A 43 -5.242 -5.370 -1.832 1.00 0.00 C ATOM 581 O PHE A 43 -4.395 -5.833 -2.597 1.00 0.00 O ATOM 582 CB PHE A 43 -5.992 -6.307 0.363 1.00 0.00 C ATOM 583 CG PHE A 43 -5.440 -6.917 1.620 1.00 0.00 C ATOM 584 CD1 PHE A 43 -4.589 -6.193 2.440 1.00 0.00 C ATOM 585 CD2 PHE A 43 -5.773 -8.212 1.982 1.00 0.00 C ATOM 586 CE1 PHE A 43 -4.080 -6.752 3.597 1.00 0.00 C ATOM 587 CE2 PHE A 43 -5.267 -8.776 3.138 1.00 0.00 C ATOM 588 CZ PHE A 43 -4.420 -8.044 3.947 1.00 0.00 C ATOM 0 H PHE A 43 -5.941 -3.904 0.900 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.002 -5.652 -0.113 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.915 -5.778 0.600 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.251 -7.104 -0.334 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.321 -5.182 2.172 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.436 -8.788 1.353 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.416 -6.179 4.227 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.533 -9.787 3.408 1.00 0.00 H new ATOM 0 HZ PHE A 43 -4.024 -8.481 4.852 1.00 0.00 H new ATOM 598 N PRO A 44 -6.404 -4.866 -2.273 1.00 0.00 N ATOM 599 CA PRO A 44 -6.761 -4.824 -3.694 1.00 0.00 C ATOM 600 C PRO A 44 -5.918 -3.820 -4.473 1.00 0.00 C ATOM 601 O PRO A 44 -6.298 -3.386 -5.561 1.00 0.00 O ATOM 602 CB PRO A 44 -8.229 -4.391 -3.679 1.00 0.00 C ATOM 603 CG PRO A 44 -8.390 -3.643 -2.400 1.00 0.00 C ATOM 604 CD PRO A 44 -7.460 -4.299 -1.417 1.00 0.00 C ATOM 0 HA PRO A 44 -6.590 -5.782 -4.186 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.465 -3.763 -4.538 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.896 -5.252 -3.721 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.141 -2.590 -2.530 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.421 -3.686 -2.050 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -7.057 -3.580 -0.704 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.967 -5.072 -0.839 1.00 0.00 H new ATOM 612 N CYS A 45 -4.770 -3.455 -3.911 1.00 0.00 N ATOM 613 CA CYS A 45 -3.872 -2.503 -4.553 1.00 0.00 C ATOM 614 C CYS A 45 -2.451 -3.055 -4.620 1.00 0.00 C ATOM 615 O CYS A 45 -1.729 -2.821 -5.589 1.00 0.00 O ATOM 616 CB CYS A 45 -3.880 -1.173 -3.796 1.00 0.00 C ATOM 617 SG CYS A 45 -5.096 0.031 -4.419 1.00 0.00 S ATOM 0 H CYS A 45 -4.440 -3.805 -3.011 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.226 -2.337 -5.570 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.084 -1.368 -2.743 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.886 -0.730 -3.851 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.214 1.008 -3.570 1.00 0.00 H new ATOM 622 N SER A 46 -2.058 -3.788 -3.584 1.00 0.00 N ATOM 623 CA SER A 46 -0.723 -4.371 -3.523 1.00 0.00 C ATOM 624 C SER A 46 -0.601 -5.552 -4.481 1.00 0.00 C ATOM 625 O SER A 46 0.378 -5.669 -5.218 1.00 0.00 O ATOM 626 CB SER A 46 -0.405 -4.823 -2.096 1.00 0.00 C ATOM 627 OG SER A 46 0.196 -3.777 -1.352 1.00 0.00 O ATOM 0 H SER A 46 -2.645 -3.992 -2.775 1.00 0.00 H new ATOM 0 HA SER A 46 -0.006 -3.607 -3.823 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.321 -5.146 -1.601 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.263 -5.684 -2.124 1.00 0.00 H new ATOM 0 HG SER A 46 -0.500 -3.251 -0.906 1.00 0.00 H new ATOM 633 N ARG A 47 -1.602 -6.426 -4.464 1.00 0.00 N ATOM 634 CA ARG A 47 -1.608 -7.599 -5.329 1.00 0.00 C ATOM 635 C ARG A 47 -1.268 -7.215 -6.767 1.00 0.00 C ATOM 636 O ARG A 47 -0.261 -7.660 -7.315 1.00 0.00 O ATOM 637 CB ARG A 47 -2.974 -8.286 -5.283 1.00 0.00 C ATOM 638 CG ARG A 47 -3.421 -8.660 -3.879 1.00 0.00 C ATOM 639 CD ARG A 47 -4.928 -8.845 -3.805 1.00 0.00 C ATOM 640 NE ARG A 47 -5.388 -9.939 -4.656 1.00 0.00 N ATOM 641 CZ ARG A 47 -6.615 -10.013 -5.159 1.00 0.00 C ATOM 642 NH1 ARG A 47 -7.501 -9.061 -4.897 1.00 0.00 N ATOM 643 NH2 ARG A 47 -6.959 -11.040 -5.925 1.00 0.00 N ATOM 0 H ARG A 47 -2.420 -6.344 -3.860 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.848 -8.291 -4.966 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.718 -7.626 -5.728 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.939 -9.187 -5.896 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.925 -9.580 -3.571 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.114 -7.883 -3.179 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.219 -9.042 -2.773 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.422 -7.921 -4.105 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.731 -10.687 -4.876 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.241 -8.270 -4.308 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.443 -9.120 -5.284 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -6.281 -11.774 -6.128 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -7.902 -11.095 -6.311 1.00 0.00 H new ATOM 657 N GLU A 48 -2.116 -6.388 -7.370 1.00 0.00 N ATOM 658 CA GLU A 48 -1.906 -5.947 -8.743 1.00 0.00 C ATOM 659 C GLU A 48 -0.433 -5.636 -8.995 1.00 0.00 C ATOM 660 O GLU A 48 0.066 -5.803 -10.108 1.00 0.00 O ATOM 661 CB GLU A 48 -2.757 -4.711 -9.042 1.00 0.00 C ATOM 662 CG GLU A 48 -4.252 -4.985 -9.029 1.00 0.00 C ATOM 663 CD GLU A 48 -5.077 -3.718 -9.150 1.00 0.00 C ATOM 664 OE1 GLU A 48 -5.264 -3.031 -8.125 1.00 0.00 O ATOM 665 OE2 GLU A 48 -5.537 -3.416 -10.271 1.00 0.00 O ATOM 0 H GLU A 48 -2.955 -6.010 -6.929 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.208 -6.757 -9.407 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.531 -3.938 -8.307 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.477 -4.315 -10.018 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.502 -5.657 -9.850 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.516 -5.499 -8.105 1.00 0.00 H new ATOM 672 N SER A 49 0.257 -5.183 -7.953 1.00 0.00 N ATOM 673 CA SER A 49 1.671 -4.844 -8.061 1.00 0.00 C ATOM 674 C SER A 49 2.540 -6.089 -7.913 1.00 0.00 C ATOM 675 O SER A 49 3.596 -6.200 -8.537 1.00 0.00 O ATOM 676 CB SER A 49 2.052 -3.812 -6.998 1.00 0.00 C ATOM 677 OG SER A 49 1.333 -2.605 -7.178 1.00 0.00 O ATOM 0 H SER A 49 -0.140 -5.042 -7.024 1.00 0.00 H new ATOM 0 HA SER A 49 1.843 -4.417 -9.049 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.849 -4.215 -6.006 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.122 -3.612 -7.048 1.00 0.00 H new ATOM 0 HG SER A 49 0.579 -2.577 -6.552 1.00 0.00 H new ATOM 683 N ILE A 50 2.089 -7.023 -7.083 1.00 0.00 N ATOM 684 CA ILE A 50 2.824 -8.260 -6.853 1.00 0.00 C ATOM 685 C ILE A 50 2.832 -9.136 -8.102 1.00 0.00 C ATOM 686 O ILE A 50 3.831 -9.783 -8.414 1.00 0.00 O ATOM 687 CB ILE A 50 2.226 -9.062 -5.682 1.00 0.00 C ATOM 688 CG1 ILE A 50 2.222 -8.217 -4.407 1.00 0.00 C ATOM 689 CG2 ILE A 50 3.007 -10.350 -5.468 1.00 0.00 C ATOM 690 CD1 ILE A 50 1.469 -8.856 -3.261 1.00 0.00 C ATOM 0 H ILE A 50 1.218 -6.946 -6.558 1.00 0.00 H new ATOM 0 HA ILE A 50 3.847 -7.977 -6.604 1.00 0.00 H new ATOM 0 HB ILE A 50 1.196 -9.322 -5.927 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.251 -8.035 -4.098 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.778 -7.246 -4.626 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.572 -10.905 -4.637 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.963 -10.957 -6.373 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.046 -10.112 -5.241 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.508 -8.201 -2.390 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.430 -9.013 -3.551 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.926 -9.815 -3.015 1.00 0.00 H new ATOM 702 N LYS A 51 1.710 -9.149 -8.815 1.00 0.00 N ATOM 703 CA LYS A 51 1.587 -9.942 -10.032 1.00 0.00 C ATOM 704 C LYS A 51 2.322 -9.276 -11.192 1.00 0.00 C ATOM 705 O LYS A 51 3.004 -9.942 -11.970 1.00 0.00 O ATOM 706 CB LYS A 51 0.112 -10.133 -10.393 1.00 0.00 C ATOM 707 CG LYS A 51 -0.705 -10.784 -9.289 1.00 0.00 C ATOM 708 CD LYS A 51 -1.856 -11.599 -9.854 1.00 0.00 C ATOM 709 CE LYS A 51 -3.001 -10.706 -10.307 1.00 0.00 C ATOM 710 NZ LYS A 51 -4.086 -11.486 -10.964 1.00 0.00 N ATOM 0 H LYS A 51 0.873 -8.619 -8.571 1.00 0.00 H new ATOM 0 HA LYS A 51 2.040 -10.916 -9.849 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.324 -9.163 -10.632 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.043 -10.744 -11.293 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.061 -11.428 -8.690 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.095 -10.015 -8.622 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.503 -12.195 -10.696 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.215 -12.297 -9.098 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.407 -10.172 -9.448 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.623 -9.954 -11.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.847 -10.842 -11.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.705 -11.976 -11.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.464 -12.186 -10.295 1.00 0.00 H new ATOM 724 N ALA A 52 2.179 -7.960 -11.299 1.00 0.00 N ATOM 725 CA ALA A 52 2.832 -7.204 -12.361 1.00 0.00 C ATOM 726 C ALA A 52 4.349 -7.255 -12.218 1.00 0.00 C ATOM 727 O ALA A 52 5.064 -7.520 -13.184 1.00 0.00 O ATOM 728 CB ALA A 52 2.348 -5.762 -12.358 1.00 0.00 C ATOM 0 H ALA A 52 1.617 -7.394 -10.663 1.00 0.00 H new ATOM 0 HA ALA A 52 2.567 -7.662 -13.314 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.844 -5.210 -13.156 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.270 -5.740 -12.517 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.583 -5.301 -11.398 1.00 0.00 H new ATOM 734 N GLN A 53 4.833 -6.999 -11.006 1.00 0.00 N ATOM 735 CA GLN A 53 6.266 -7.015 -10.738 1.00 0.00 C ATOM 736 C GLN A 53 6.805 -8.442 -10.740 1.00 0.00 C ATOM 737 O GLN A 53 7.615 -8.809 -11.590 1.00 0.00 O ATOM 738 CB GLN A 53 6.562 -6.348 -9.394 1.00 0.00 C ATOM 739 CG GLN A 53 6.568 -4.829 -9.457 1.00 0.00 C ATOM 740 CD GLN A 53 6.439 -4.187 -8.090 1.00 0.00 C ATOM 741 OE1 GLN A 53 7.417 -3.690 -7.529 1.00 0.00 O ATOM 742 NE2 GLN A 53 5.229 -4.194 -7.544 1.00 0.00 N ATOM 0 H GLN A 53 4.254 -6.778 -10.196 1.00 0.00 H new ATOM 0 HA GLN A 53 6.764 -6.457 -11.531 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.817 -6.670 -8.666 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.531 -6.692 -9.033 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.492 -4.492 -9.926 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.748 -4.492 -10.091 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.446 -4.616 -8.044 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.082 -3.777 -6.625 1.00 0.00 H new ATOM 751 N GLY A 54 6.350 -9.243 -9.781 1.00 0.00 N ATOM 752 CA GLY A 54 6.797 -10.620 -9.690 1.00 0.00 C ATOM 753 C GLY A 54 6.300 -11.310 -8.436 1.00 0.00 C ATOM 754 O GLY A 54 6.820 -11.078 -7.344 1.00 0.00 O ATOM 0 H GLY A 54 5.680 -8.962 -9.065 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.450 -11.170 -10.565 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.887 -10.647 -9.708 1.00 0.00 H new ATOM 758 N ALA A 55 5.289 -12.159 -8.590 1.00 0.00 N ATOM 759 CA ALA A 55 4.722 -12.884 -7.460 1.00 0.00 C ATOM 760 C ALA A 55 5.741 -13.846 -6.857 1.00 0.00 C ATOM 761 O ALA A 55 5.896 -13.919 -5.638 1.00 0.00 O ATOM 762 CB ALA A 55 3.472 -13.638 -7.890 1.00 0.00 C ATOM 0 H ALA A 55 4.846 -12.361 -9.486 1.00 0.00 H new ATOM 0 HA ALA A 55 4.450 -12.158 -6.694 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.059 -14.175 -7.036 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.732 -12.931 -8.266 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.728 -14.348 -8.676 1.00 0.00 H new ATOM 768 N THR A 56 6.434 -14.583 -7.720 1.00 0.00 N ATOM 769 CA THR A 56 7.437 -15.541 -7.272 1.00 0.00 C ATOM 770 C THR A 56 8.696 -14.833 -6.788 1.00 0.00 C ATOM 771 O THR A 56 9.292 -15.223 -5.784 1.00 0.00 O ATOM 772 CB THR A 56 7.815 -16.525 -8.396 1.00 0.00 C ATOM 773 OG1 THR A 56 6.650 -17.229 -8.843 1.00 0.00 O ATOM 774 CG2 THR A 56 8.862 -17.518 -7.916 1.00 0.00 C ATOM 0 H THR A 56 6.319 -14.535 -8.732 1.00 0.00 H new ATOM 0 HA THR A 56 6.996 -16.097 -6.445 1.00 0.00 H new ATOM 0 HB THR A 56 8.233 -15.953 -9.225 1.00 0.00 H new ATOM 0 HG1 THR A 56 6.898 -17.851 -9.558 1.00 0.00 H new ATOM 0 HG21 THR A 56 9.113 -18.202 -8.726 1.00 0.00 H new ATOM 0 HG22 THR A 56 9.758 -16.980 -7.605 1.00 0.00 H new ATOM 0 HG23 THR A 56 8.467 -18.084 -7.072 1.00 0.00 H new ATOM 782 N GLY A 57 9.097 -13.790 -7.507 1.00 0.00 N ATOM 783 CA GLY A 57 10.285 -13.043 -7.134 1.00 0.00 C ATOM 784 C GLY A 57 9.995 -11.971 -6.102 1.00 0.00 C ATOM 785 O GLY A 57 9.157 -12.161 -5.220 1.00 0.00 O ATOM 0 H GLY A 57 8.621 -13.448 -8.342 1.00 0.00 H new ATOM 0 HA2 GLY A 57 11.034 -13.730 -6.739 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.714 -12.581 -8.023 1.00 0.00 H new ATOM 789 N GLU A 58 10.690 -10.844 -6.210 1.00 0.00 N ATOM 790 CA GLU A 58 10.504 -9.739 -5.277 1.00 0.00 C ATOM 791 C GLU A 58 9.459 -8.757 -5.798 1.00 0.00 C ATOM 792 O GLU A 58 9.129 -8.756 -6.984 1.00 0.00 O ATOM 793 CB GLU A 58 11.830 -9.013 -5.040 1.00 0.00 C ATOM 794 CG GLU A 58 12.468 -8.480 -6.313 1.00 0.00 C ATOM 795 CD GLU A 58 13.902 -8.034 -6.104 1.00 0.00 C ATOM 796 OE1 GLU A 58 14.179 -7.399 -5.065 1.00 0.00 O ATOM 797 OE2 GLU A 58 14.746 -8.319 -6.979 1.00 0.00 O ATOM 0 H GLU A 58 11.387 -10.672 -6.934 1.00 0.00 H new ATOM 0 HA GLU A 58 10.150 -10.151 -4.332 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.663 -8.184 -4.353 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.526 -9.696 -4.553 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.440 -9.254 -7.080 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.881 -7.640 -6.685 1.00 0.00 H new ATOM 804 N VAL A 59 8.943 -7.921 -4.902 1.00 0.00 N ATOM 805 CA VAL A 59 7.936 -6.933 -5.270 1.00 0.00 C ATOM 806 C VAL A 59 8.220 -5.588 -4.612 1.00 0.00 C ATOM 807 O VAL A 59 8.135 -5.452 -3.391 1.00 0.00 O ATOM 808 CB VAL A 59 6.522 -7.398 -4.874 1.00 0.00 C ATOM 809 CG1 VAL A 59 5.507 -6.291 -5.119 1.00 0.00 C ATOM 810 CG2 VAL A 59 6.143 -8.659 -5.636 1.00 0.00 C ATOM 0 H VAL A 59 9.206 -7.909 -3.917 1.00 0.00 H new ATOM 0 HA VAL A 59 7.983 -6.821 -6.353 1.00 0.00 H new ATOM 0 HB VAL A 59 6.520 -7.630 -3.809 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.514 -6.638 -4.833 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.771 -5.417 -4.524 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.508 -6.024 -6.176 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.141 -8.973 -5.344 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.162 -8.457 -6.707 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.854 -9.452 -5.404 1.00 0.00 H new ATOM 820 N TYR A 60 8.557 -4.595 -5.428 1.00 0.00 N ATOM 821 CA TYR A 60 8.855 -3.260 -4.925 1.00 0.00 C ATOM 822 C TYR A 60 7.573 -2.471 -4.677 1.00 0.00 C ATOM 823 O TYR A 60 6.485 -2.893 -5.071 1.00 0.00 O ATOM 824 CB TYR A 60 9.747 -2.507 -5.914 1.00 0.00 C ATOM 825 CG TYR A 60 11.167 -3.024 -5.962 1.00 0.00 C ATOM 826 CD1 TYR A 60 11.429 -4.384 -6.071 1.00 0.00 C ATOM 827 CD2 TYR A 60 12.247 -2.152 -5.899 1.00 0.00 C ATOM 828 CE1 TYR A 60 12.725 -4.861 -6.115 1.00 0.00 C ATOM 829 CE2 TYR A 60 13.546 -2.619 -5.944 1.00 0.00 C ATOM 830 CZ TYR A 60 13.780 -3.974 -6.052 1.00 0.00 C ATOM 831 OH TYR A 60 15.073 -4.444 -6.096 1.00 0.00 O ATOM 0 H TYR A 60 8.630 -4.690 -6.441 1.00 0.00 H new ATOM 0 HA TYR A 60 9.383 -3.367 -3.977 1.00 0.00 H new ATOM 0 HB2 TYR A 60 9.310 -2.576 -6.910 1.00 0.00 H new ATOM 0 HB3 TYR A 60 9.762 -1.451 -5.645 1.00 0.00 H new ATOM 0 HD1 TYR A 60 10.605 -5.081 -6.122 1.00 0.00 H new ATOM 0 HD2 TYR A 60 12.068 -1.090 -5.813 1.00 0.00 H new ATOM 0 HE1 TYR A 60 12.911 -5.922 -6.198 1.00 0.00 H new ATOM 0 HE2 TYR A 60 14.374 -1.927 -5.895 1.00 0.00 H new ATOM 0 HH TYR A 60 15.088 -5.386 -5.827 1.00 0.00 H new ATOM 841 N CYS A 61 7.709 -1.323 -4.023 1.00 0.00 N ATOM 842 CA CYS A 61 6.563 -0.473 -3.722 1.00 0.00 C ATOM 843 C CYS A 61 5.549 -0.504 -4.862 1.00 0.00 C ATOM 844 O CYS A 61 5.897 -0.408 -6.039 1.00 0.00 O ATOM 845 CB CYS A 61 7.021 0.965 -3.470 1.00 0.00 C ATOM 846 SG CYS A 61 5.812 1.981 -2.562 1.00 0.00 S ATOM 0 H CYS A 61 8.602 -0.959 -3.691 1.00 0.00 H new ATOM 0 HA CYS A 61 6.083 -0.857 -2.822 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.956 0.945 -2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 61 7.233 1.441 -4.428 1.00 0.00 H new ATOM 0 HG CYS A 61 6.329 2.365 -1.433 1.00 0.00 H new ATOM 851 N PRO A 62 4.263 -0.641 -4.505 1.00 0.00 N ATOM 852 CA PRO A 62 3.171 -0.686 -5.483 1.00 0.00 C ATOM 853 C PRO A 62 2.943 0.661 -6.160 1.00 0.00 C ATOM 854 O PRO A 62 2.007 0.821 -6.944 1.00 0.00 O ATOM 855 CB PRO A 62 1.955 -1.074 -4.638 1.00 0.00 C ATOM 856 CG PRO A 62 2.286 -0.610 -3.262 1.00 0.00 C ATOM 857 CD PRO A 62 3.776 -0.760 -3.121 1.00 0.00 C ATOM 0 HA PRO A 62 3.380 -1.380 -6.297 1.00 0.00 H new ATOM 0 HB2 PRO A 62 1.047 -0.598 -5.009 1.00 0.00 H new ATOM 0 HB3 PRO A 62 1.783 -2.150 -4.662 1.00 0.00 H new ATOM 0 HG2 PRO A 62 1.983 0.427 -3.116 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.762 -1.204 -2.513 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.199 0.012 -2.478 1.00 0.00 H new ATOM 0 HD3 PRO A 62 4.043 -1.721 -2.682 1.00 0.00 H new ATOM 865 N SER A 63 3.803 1.626 -5.852 1.00 0.00 N ATOM 866 CA SER A 63 3.692 2.961 -6.428 1.00 0.00 C ATOM 867 C SER A 63 4.655 3.128 -7.600 1.00 0.00 C ATOM 868 O SER A 63 4.393 3.892 -8.528 1.00 0.00 O ATOM 869 CB SER A 63 3.975 4.024 -5.365 1.00 0.00 C ATOM 870 OG SER A 63 5.368 4.239 -5.217 1.00 0.00 O ATOM 0 H SER A 63 4.584 1.509 -5.207 1.00 0.00 H new ATOM 0 HA SER A 63 2.674 3.088 -6.795 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.487 4.959 -5.642 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.549 3.712 -4.412 1.00 0.00 H new ATOM 0 HG SER A 63 5.713 3.666 -4.501 1.00 0.00 H new ATOM 876 N GLY A 64 5.771 2.407 -7.548 1.00 0.00 N ATOM 877 CA GLY A 64 6.757 2.489 -8.610 1.00 0.00 C ATOM 878 C GLY A 64 7.861 3.481 -8.301 1.00 0.00 C ATOM 879 O GLY A 64 8.416 4.103 -9.206 1.00 0.00 O ATOM 0 H GLY A 64 6.010 1.768 -6.790 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.193 1.504 -8.773 1.00 0.00 H new ATOM 0 HA3 GLY A 64 6.264 2.777 -9.538 1.00 0.00 H new ATOM 883 N GLU A 65 8.178 3.630 -7.018 1.00 0.00 N ATOM 884 CA GLU A 65 9.222 4.555 -6.593 1.00 0.00 C ATOM 885 C GLU A 65 10.310 3.825 -5.811 1.00 0.00 C ATOM 886 O GLU A 65 11.106 4.445 -5.106 1.00 0.00 O ATOM 887 CB GLU A 65 8.625 5.672 -5.734 1.00 0.00 C ATOM 888 CG GLU A 65 7.565 6.491 -6.452 1.00 0.00 C ATOM 889 CD GLU A 65 8.071 7.091 -7.749 1.00 0.00 C ATOM 890 OE1 GLU A 65 8.831 8.080 -7.689 1.00 0.00 O ATOM 891 OE2 GLU A 65 7.706 6.572 -8.825 1.00 0.00 O ATOM 0 H GLU A 65 7.727 3.123 -6.256 1.00 0.00 H new ATOM 0 HA GLU A 65 9.670 4.992 -7.485 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.188 5.235 -4.836 1.00 0.00 H new ATOM 0 HB3 GLU A 65 9.426 6.336 -5.408 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.702 5.859 -6.661 1.00 0.00 H new ATOM 0 HG3 GLU A 65 7.222 7.291 -5.795 1.00 0.00 H new ATOM 898 N LYS A 66 10.339 2.503 -5.942 1.00 0.00 N ATOM 899 CA LYS A 66 11.329 1.687 -5.250 1.00 0.00 C ATOM 900 C LYS A 66 11.675 2.286 -3.891 1.00 0.00 C ATOM 901 O LYS A 66 12.848 2.417 -3.539 1.00 0.00 O ATOM 902 CB LYS A 66 12.596 1.556 -6.099 1.00 0.00 C ATOM 903 CG LYS A 66 12.334 1.060 -7.511 1.00 0.00 C ATOM 904 CD LYS A 66 13.565 1.205 -8.390 1.00 0.00 C ATOM 905 CE LYS A 66 14.669 0.249 -7.965 1.00 0.00 C ATOM 906 NZ LYS A 66 15.782 0.213 -8.953 1.00 0.00 N ATOM 0 H LYS A 66 9.688 1.974 -6.522 1.00 0.00 H new ATOM 0 HA LYS A 66 10.900 0.697 -5.092 1.00 0.00 H new ATOM 0 HB2 LYS A 66 13.091 2.526 -6.150 1.00 0.00 H new ATOM 0 HB3 LYS A 66 13.285 0.872 -5.605 1.00 0.00 H new ATOM 0 HG2 LYS A 66 12.029 0.014 -7.480 1.00 0.00 H new ATOM 0 HG3 LYS A 66 11.507 1.620 -7.947 1.00 0.00 H new ATOM 0 HD2 LYS A 66 13.296 1.013 -9.429 1.00 0.00 H new ATOM 0 HD3 LYS A 66 13.931 2.231 -8.339 1.00 0.00 H new ATOM 0 HE2 LYS A 66 15.057 0.551 -6.992 1.00 0.00 H new ATOM 0 HE3 LYS A 66 14.256 -0.753 -7.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 16.514 -0.450 -8.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 15.417 -0.100 -9.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 16.193 1.164 -9.048 1.00 0.00 H new ATOM 920 N CYS A 67 10.647 2.647 -3.130 1.00 0.00 N ATOM 921 CA CYS A 67 10.842 3.232 -1.809 1.00 0.00 C ATOM 922 C CYS A 67 11.590 2.268 -0.892 1.00 0.00 C ATOM 923 O CYS A 67 11.106 1.187 -0.558 1.00 0.00 O ATOM 924 CB CYS A 67 9.493 3.600 -1.187 1.00 0.00 C ATOM 925 SG CYS A 67 8.397 4.544 -2.294 1.00 0.00 S ATOM 0 H CYS A 67 9.670 2.545 -3.406 1.00 0.00 H new ATOM 0 HA CYS A 67 11.441 4.135 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 67 8.984 2.686 -0.882 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.669 4.183 -0.283 1.00 0.00 H new ATOM 0 HG CYS A 67 7.334 3.843 -2.553 1.00 0.00 H new ATOM 930 N PRO A 68 12.801 2.668 -0.476 1.00 0.00 N ATOM 931 CA PRO A 68 13.642 1.856 0.408 1.00 0.00 C ATOM 932 C PRO A 68 13.078 1.764 1.821 1.00 0.00 C ATOM 933 O PRO A 68 12.246 2.577 2.223 1.00 0.00 O ATOM 934 CB PRO A 68 14.978 2.604 0.413 1.00 0.00 C ATOM 935 CG PRO A 68 14.622 4.015 0.093 1.00 0.00 C ATOM 936 CD PRO A 68 13.441 3.945 -0.835 1.00 0.00 C ATOM 0 HA PRO A 68 13.717 0.824 0.064 1.00 0.00 H new ATOM 0 HB2 PRO A 68 15.470 2.530 1.383 1.00 0.00 H new ATOM 0 HB3 PRO A 68 15.666 2.192 -0.325 1.00 0.00 H new ATOM 0 HG2 PRO A 68 14.374 4.570 0.998 1.00 0.00 H new ATOM 0 HG3 PRO A 68 15.458 4.531 -0.378 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.765 4.788 -0.690 1.00 0.00 H new ATOM 0 HD3 PRO A 68 13.750 3.960 -1.880 1.00 0.00 H new ATOM 944 N LEU A 69 13.537 0.768 2.572 1.00 0.00 N ATOM 945 CA LEU A 69 13.078 0.570 3.943 1.00 0.00 C ATOM 946 C LEU A 69 13.333 1.813 4.788 1.00 0.00 C ATOM 947 O LEU A 69 14.181 2.641 4.454 1.00 0.00 O ATOM 948 CB LEU A 69 13.780 -0.638 4.567 1.00 0.00 C ATOM 949 CG LEU A 69 13.079 -1.985 4.394 1.00 0.00 C ATOM 950 CD1 LEU A 69 14.075 -3.127 4.526 1.00 0.00 C ATOM 951 CD2 LEU A 69 11.956 -2.136 5.410 1.00 0.00 C ATOM 0 H LEU A 69 14.226 0.086 2.255 1.00 0.00 H new ATOM 0 HA LEU A 69 12.004 0.386 3.917 1.00 0.00 H new ATOM 0 HB2 LEU A 69 14.779 -0.714 4.138 1.00 0.00 H new ATOM 0 HB3 LEU A 69 13.904 -0.450 5.633 1.00 0.00 H new ATOM 0 HG LEU A 69 12.646 -2.021 3.394 1.00 0.00 H new ATOM 0 HD11 LEU A 69 13.557 -4.078 4.400 1.00 0.00 H new ATOM 0 HD12 LEU A 69 14.845 -3.029 3.761 1.00 0.00 H new ATOM 0 HD13 LEU A 69 14.538 -3.094 5.512 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.468 -3.101 5.272 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.367 -2.078 6.418 1.00 0.00 H new ATOM 0 HD23 LEU A 69 11.228 -1.337 5.269 1.00 0.00 H new ATOM 1041 N TRP A 76 11.541 -2.677 0.665 1.00 0.00 N ATOM 1042 CA TRP A 76 10.748 -3.750 1.254 1.00 0.00 C ATOM 1043 C TRP A 76 10.068 -4.581 0.172 1.00 0.00 C ATOM 1044 O TRP A 76 9.087 -4.148 -0.431 1.00 0.00 O ATOM 1045 CB TRP A 76 9.700 -3.174 2.207 1.00 0.00 C ATOM 1046 CG TRP A 76 9.001 -1.965 1.660 1.00 0.00 C ATOM 1047 CD1 TRP A 76 9.456 -0.678 1.678 1.00 0.00 C ATOM 1048 CD2 TRP A 76 7.722 -1.932 1.018 1.00 0.00 C ATOM 1049 NE1 TRP A 76 8.537 0.154 1.085 1.00 0.00 N ATOM 1050 CE2 TRP A 76 7.465 -0.591 0.671 1.00 0.00 C ATOM 1051 CE3 TRP A 76 6.770 -2.905 0.700 1.00 0.00 C ATOM 1052 CZ2 TRP A 76 6.295 -0.202 0.024 1.00 0.00 C ATOM 1053 CZ3 TRP A 76 5.610 -2.516 0.058 1.00 0.00 C ATOM 1054 CH2 TRP A 76 5.381 -1.174 -0.275 1.00 0.00 C ATOM 0 HA TRP A 76 11.420 -4.399 1.815 1.00 0.00 H new ATOM 0 HB2 TRP A 76 8.960 -3.943 2.430 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.181 -2.912 3.149 1.00 0.00 H new ATOM 0 HD1 TRP A 76 10.400 -0.360 2.097 1.00 0.00 H new ATOM 0 HE1 TRP A 76 8.637 1.163 0.972 1.00 0.00 H new ATOM 0 HE3 TRP A 76 6.938 -3.942 0.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 6.116 0.832 -0.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 4.867 -3.259 -0.192 1.00 0.00 H new ATOM 0 HH2 TRP A 76 4.465 -0.902 -0.778 1.00 0.00 H new ATOM 1065 N ALA A 77 10.595 -5.777 -0.069 1.00 0.00 N ATOM 1066 CA ALA A 77 10.036 -6.669 -1.077 1.00 0.00 C ATOM 1067 C ALA A 77 9.153 -7.736 -0.438 1.00 0.00 C ATOM 1068 O ALA A 77 9.632 -8.581 0.319 1.00 0.00 O ATOM 1069 CB ALA A 77 11.151 -7.319 -1.883 1.00 0.00 C ATOM 0 H ALA A 77 11.408 -6.150 0.420 1.00 0.00 H new ATOM 0 HA ALA A 77 9.415 -6.075 -1.748 1.00 0.00 H new ATOM 0 HB1 ALA A 77 10.719 -7.983 -2.632 1.00 0.00 H new ATOM 0 HB2 ALA A 77 11.740 -6.547 -2.378 1.00 0.00 H new ATOM 0 HB3 ALA A 77 11.794 -7.894 -1.217 1.00 0.00 H new ATOM 1075 N PHE A 78 7.861 -7.690 -0.745 1.00 0.00 N ATOM 1076 CA PHE A 78 6.911 -8.651 -0.199 1.00 0.00 C ATOM 1077 C PHE A 78 7.560 -10.021 -0.028 1.00 0.00 C ATOM 1078 O PHE A 78 8.475 -10.383 -0.768 1.00 0.00 O ATOM 1079 CB PHE A 78 5.687 -8.764 -1.110 1.00 0.00 C ATOM 1080 CG PHE A 78 4.789 -7.561 -1.060 1.00 0.00 C ATOM 1081 CD1 PHE A 78 5.118 -6.405 -1.748 1.00 0.00 C ATOM 1082 CD2 PHE A 78 3.615 -7.587 -0.323 1.00 0.00 C ATOM 1083 CE1 PHE A 78 4.294 -5.296 -1.705 1.00 0.00 C ATOM 1084 CE2 PHE A 78 2.787 -6.481 -0.276 1.00 0.00 C ATOM 1085 CZ PHE A 78 3.127 -5.334 -0.966 1.00 0.00 C ATOM 0 H PHE A 78 7.448 -6.997 -1.369 1.00 0.00 H new ATOM 0 HA PHE A 78 6.594 -8.294 0.781 1.00 0.00 H new ATOM 0 HB2 PHE A 78 6.021 -8.916 -2.136 1.00 0.00 H new ATOM 0 HB3 PHE A 78 5.114 -9.647 -0.827 1.00 0.00 H new ATOM 0 HD1 PHE A 78 6.030 -6.370 -2.325 1.00 0.00 H new ATOM 0 HD2 PHE A 78 3.345 -8.481 0.220 1.00 0.00 H new ATOM 0 HE1 PHE A 78 4.562 -4.402 -2.248 1.00 0.00 H new ATOM 0 HE2 PHE A 78 1.874 -6.514 0.300 1.00 0.00 H new ATOM 0 HZ PHE A 78 2.482 -4.469 -0.928 1.00 0.00 H new ATOM 1095 N MET A 79 7.080 -10.779 0.952 1.00 0.00 N ATOM 1096 CA MET A 79 7.613 -12.110 1.220 1.00 0.00 C ATOM 1097 C MET A 79 6.588 -13.186 0.875 1.00 0.00 C ATOM 1098 O MET A 79 5.392 -13.013 1.109 1.00 0.00 O ATOM 1099 CB MET A 79 8.023 -12.232 2.689 1.00 0.00 C ATOM 1100 CG MET A 79 8.921 -11.102 3.165 1.00 0.00 C ATOM 1101 SD MET A 79 10.059 -11.620 4.464 1.00 0.00 S ATOM 1102 CE MET A 79 11.557 -11.882 3.518 1.00 0.00 C ATOM 0 H MET A 79 6.323 -10.495 1.574 1.00 0.00 H new ATOM 0 HA MET A 79 8.492 -12.256 0.592 1.00 0.00 H new ATOM 0 HB2 MET A 79 7.126 -12.257 3.307 1.00 0.00 H new ATOM 0 HB3 MET A 79 8.538 -13.181 2.836 1.00 0.00 H new ATOM 0 HG2 MET A 79 9.491 -10.716 2.320 1.00 0.00 H new ATOM 0 HG3 MET A 79 8.303 -10.283 3.534 1.00 0.00 H new ATOM 0 HE1 MET A 79 12.356 -12.207 4.184 1.00 0.00 H new ATOM 0 HE2 MET A 79 11.381 -12.648 2.762 1.00 0.00 H new ATOM 0 HE3 MET A 79 11.847 -10.951 3.031 1.00 0.00 H new ATOM 1112 N GLN A 80 7.065 -14.294 0.317 1.00 0.00 N ATOM 1113 CA GLN A 80 6.189 -15.396 -0.061 1.00 0.00 C ATOM 1114 C GLN A 80 5.023 -15.524 0.914 1.00 0.00 C ATOM 1115 O GLN A 80 3.904 -15.850 0.521 1.00 0.00 O ATOM 1116 CB GLN A 80 6.975 -16.707 -0.109 1.00 0.00 C ATOM 1117 CG GLN A 80 8.026 -16.746 -1.207 1.00 0.00 C ATOM 1118 CD GLN A 80 7.426 -16.614 -2.593 1.00 0.00 C ATOM 1119 OE1 GLN A 80 6.315 -17.079 -2.849 1.00 0.00 O ATOM 1120 NE2 GLN A 80 8.161 -15.978 -3.498 1.00 0.00 N ATOM 0 H GLN A 80 8.053 -14.452 0.117 1.00 0.00 H new ATOM 0 HA GLN A 80 5.788 -15.184 -1.052 1.00 0.00 H new ATOM 0 HB2 GLN A 80 7.461 -16.865 0.854 1.00 0.00 H new ATOM 0 HB3 GLN A 80 6.279 -17.533 -0.254 1.00 0.00 H new ATOM 0 HG2 GLN A 80 8.743 -15.941 -1.047 1.00 0.00 H new ATOM 0 HG3 GLN A 80 8.579 -17.683 -1.142 1.00 0.00 H new ATOM 0 HE21 GLN A 80 9.077 -15.608 -3.243 1.00 0.00 H new ATOM 0 HE22 GLN A 80 7.810 -15.859 -4.448 1.00 0.00 H new ATOM 1129 N GLY A 81 5.294 -15.266 2.190 1.00 0.00 N ATOM 1130 CA GLY A 81 4.258 -15.359 3.202 1.00 0.00 C ATOM 1131 C GLY A 81 3.136 -14.366 2.975 1.00 0.00 C ATOM 1132 O GLY A 81 1.968 -14.747 2.905 1.00 0.00 O ATOM 0 H GLY A 81 6.212 -14.994 2.541 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.849 -16.369 3.207 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.698 -15.188 4.185 1.00 0.00 H new ATOM 1136 N GLU A 82 3.490 -13.090 2.861 1.00 0.00 N ATOM 1137 CA GLU A 82 2.502 -12.040 2.643 1.00 0.00 C ATOM 1138 C GLU A 82 1.982 -12.072 1.209 1.00 0.00 C ATOM 1139 O GLU A 82 0.776 -11.985 0.972 1.00 0.00 O ATOM 1140 CB GLU A 82 3.107 -10.668 2.948 1.00 0.00 C ATOM 1141 CG GLU A 82 2.096 -9.658 3.465 1.00 0.00 C ATOM 1142 CD GLU A 82 1.979 -9.672 4.977 1.00 0.00 C ATOM 1143 OE1 GLU A 82 3.028 -9.742 5.652 1.00 0.00 O ATOM 1144 OE2 GLU A 82 0.840 -9.614 5.485 1.00 0.00 O ATOM 0 H GLU A 82 4.453 -12.758 2.916 1.00 0.00 H new ATOM 0 HA GLU A 82 1.665 -12.218 3.319 1.00 0.00 H new ATOM 0 HB2 GLU A 82 3.900 -10.786 3.686 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.570 -10.275 2.043 1.00 0.00 H new ATOM 0 HG2 GLU A 82 2.384 -8.660 3.136 1.00 0.00 H new ATOM 0 HG3 GLU A 82 1.121 -9.869 3.027 1.00 0.00 H new ATOM 1151 N ILE A 83 2.899 -12.196 0.256 1.00 0.00 N ATOM 1152 CA ILE A 83 2.534 -12.239 -1.155 1.00 0.00 C ATOM 1153 C ILE A 83 1.244 -13.025 -1.365 1.00 0.00 C ATOM 1154 O ILE A 83 0.430 -12.683 -2.221 1.00 0.00 O ATOM 1155 CB ILE A 83 3.651 -12.871 -2.006 1.00 0.00 C ATOM 1156 CG1 ILE A 83 4.935 -12.046 -1.896 1.00 0.00 C ATOM 1157 CG2 ILE A 83 3.211 -12.984 -3.458 1.00 0.00 C ATOM 1158 CD1 ILE A 83 6.061 -12.561 -2.765 1.00 0.00 C ATOM 0 H ILE A 83 3.901 -12.269 0.435 1.00 0.00 H new ATOM 0 HA ILE A 83 2.385 -11.208 -1.474 1.00 0.00 H new ATOM 0 HB ILE A 83 3.852 -13.873 -1.628 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.718 -11.014 -2.170 1.00 0.00 H new ATOM 0 HG13 ILE A 83 5.264 -12.037 -0.857 1.00 0.00 H new ATOM 0 HG21 ILE A 83 4.011 -13.432 -4.047 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.320 -13.609 -3.521 1.00 0.00 H new ATOM 0 HG23 ILE A 83 2.986 -11.991 -3.848 1.00 0.00 H new ATOM 0 HD11 ILE A 83 6.939 -11.928 -2.636 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.305 -13.583 -2.476 1.00 0.00 H new ATOM 0 HD13 ILE A 83 5.751 -12.543 -3.810 1.00 0.00 H new ATOM 1170 N ALA A 84 1.065 -14.079 -0.575 1.00 0.00 N ATOM 1171 CA ALA A 84 -0.128 -14.912 -0.671 1.00 0.00 C ATOM 1172 C ALA A 84 -1.230 -14.400 0.250 1.00 0.00 C ATOM 1173 O ALA A 84 -2.403 -14.369 -0.124 1.00 0.00 O ATOM 1174 CB ALA A 84 0.210 -16.358 -0.341 1.00 0.00 C ATOM 0 H ALA A 84 1.731 -14.376 0.138 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.495 -14.862 -1.696 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.690 -16.968 -0.417 1.00 0.00 H new ATOM 0 HB2 ALA A 84 0.958 -16.726 -1.043 1.00 0.00 H new ATOM 0 HB3 ALA A 84 0.604 -16.417 0.673 1.00 0.00 H new ATOM 1180 N THR A 85 -0.847 -14.000 1.459 1.00 0.00 N ATOM 1181 CA THR A 85 -1.803 -13.492 2.435 1.00 0.00 C ATOM 1182 C THR A 85 -2.698 -12.421 1.821 1.00 0.00 C ATOM 1183 O THR A 85 -3.911 -12.419 2.031 1.00 0.00 O ATOM 1184 CB THR A 85 -1.089 -12.905 3.667 1.00 0.00 C ATOM 1185 OG1 THR A 85 -0.495 -13.956 4.437 1.00 0.00 O ATOM 1186 CG2 THR A 85 -2.063 -12.122 4.534 1.00 0.00 C ATOM 0 H THR A 85 0.119 -14.018 1.785 1.00 0.00 H new ATOM 0 HA THR A 85 -2.416 -14.337 2.748 1.00 0.00 H new ATOM 0 HB THR A 85 -0.310 -12.226 3.319 1.00 0.00 H new ATOM 0 HG1 THR A 85 0.312 -14.278 3.983 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.536 -11.717 5.398 1.00 0.00 H new ATOM 0 HG22 THR A 85 -2.491 -11.305 3.954 1.00 0.00 H new ATOM 0 HG23 THR A 85 -2.861 -12.783 4.873 1.00 0.00 H new ATOM 1194 N ILE A 86 -2.092 -11.514 1.063 1.00 0.00 N ATOM 1195 CA ILE A 86 -2.836 -10.439 0.418 1.00 0.00 C ATOM 1196 C ILE A 86 -3.573 -10.944 -0.818 1.00 0.00 C ATOM 1197 O ILE A 86 -4.748 -10.637 -1.023 1.00 0.00 O ATOM 1198 CB ILE A 86 -1.909 -9.279 0.011 1.00 0.00 C ATOM 1199 CG1 ILE A 86 -1.190 -8.716 1.238 1.00 0.00 C ATOM 1200 CG2 ILE A 86 -2.703 -8.187 -0.691 1.00 0.00 C ATOM 1201 CD1 ILE A 86 0.112 -8.019 0.910 1.00 0.00 C ATOM 0 H ILE A 86 -1.089 -11.502 0.880 1.00 0.00 H new ATOM 0 HA ILE A 86 -3.561 -10.076 1.147 1.00 0.00 H new ATOM 0 HB ILE A 86 -1.160 -9.660 -0.683 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -1.851 -8.013 1.745 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -0.992 -9.528 1.937 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -2.034 -7.374 -0.972 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -3.173 -8.596 -1.585 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -3.472 -7.807 -0.019 1.00 0.00 H new ATOM 0 HD11 ILE A 86 0.566 -7.645 1.828 1.00 0.00 H new ATOM 0 HD12 ILE A 86 0.791 -8.724 0.430 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -0.082 -7.185 0.235 1.00 0.00 H new ATOM 1213 N LEU A 87 -2.875 -11.723 -1.638 1.00 0.00 N ATOM 1214 CA LEU A 87 -3.463 -12.274 -2.854 1.00 0.00 C ATOM 1215 C LEU A 87 -4.796 -12.953 -2.555 1.00 0.00 C ATOM 1216 O LEU A 87 -5.768 -12.785 -3.291 1.00 0.00 O ATOM 1217 CB LEU A 87 -2.502 -13.273 -3.501 1.00 0.00 C ATOM 1218 CG LEU A 87 -1.414 -12.676 -4.393 1.00 0.00 C ATOM 1219 CD1 LEU A 87 -0.428 -13.751 -4.825 1.00 0.00 C ATOM 1220 CD2 LEU A 87 -2.031 -11.997 -5.607 1.00 0.00 C ATOM 0 H LEU A 87 -1.902 -11.987 -1.483 1.00 0.00 H new ATOM 0 HA LEU A 87 -3.643 -11.452 -3.546 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -2.020 -13.848 -2.710 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -3.086 -13.976 -4.095 1.00 0.00 H new ATOM 0 HG LEU A 87 -0.872 -11.925 -3.818 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.339 -13.307 -5.459 1.00 0.00 H new ATOM 0 HD12 LEU A 87 0.039 -14.191 -3.944 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -0.955 -14.526 -5.381 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -1.241 -11.578 -6.230 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -2.599 -12.728 -6.183 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.696 -11.198 -5.278 1.00 0.00 H new