USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 329 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 32 CYS SG : rot 130:sc= 0.344 USER MOD Set 1.2: A 35 CYS SG : rot -62:sc= 1.41 USER MOD Set 1.3: A 51 HIS :FLIP no HD1:sc= -6.29! C(o=-5.2!,f=-4.8!) USER MOD Set 1.4: A 55 ASN : amide:sc= -0.249 X(o=-4.8,f=-5.1) USER MOD Set 1.5: A 56 HIS :FLIP no HD1:sc= 0 X(o=-5.2,f=-4.8) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -122:sc= -0.713 (180deg=-3.29!) USER MOD Single : A 38 GLN : amide:sc= 0.98 K(o=0.98,f=-7.4!) USER MOD Single : A 41 TYR OH : rot -91:sc= 0.0397 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -2.07 K(o=-2.1,f=-8!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 SER OG : rot -41:sc= 0.472 USER MOD Single : A 50 TYR OH : rot 30:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N LYS A 9 -2.809 -2.395 0.373 1.00 0.00 N ATOM 78 CA LYS A 9 -2.814 -1.072 -0.239 1.00 0.00 C ATOM 79 C LYS A 9 -2.220 -0.033 0.707 1.00 0.00 C ATOM 80 O LYS A 9 -1.269 0.666 0.359 1.00 0.00 O ATOM 81 CB LYS A 9 -4.239 -0.671 -0.625 1.00 0.00 C ATOM 82 CG LYS A 9 -4.905 -1.641 -1.586 1.00 0.00 C ATOM 83 CD LYS A 9 -4.464 -1.395 -3.019 1.00 0.00 C ATOM 84 CE LYS A 9 -5.375 -2.103 -4.011 1.00 0.00 C ATOM 85 NZ LYS A 9 -4.813 -2.086 -5.390 1.00 0.00 N ATOM 0 HA LYS A 9 -2.199 -1.113 -1.138 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.844 -0.595 0.279 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.218 0.320 -1.078 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -4.661 -2.664 -1.300 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.988 -1.540 -1.515 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.465 -0.324 -3.223 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.440 -1.744 -3.151 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.526 -3.135 -3.693 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.354 -1.623 -4.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.463 -2.578 -6.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.692 -1.102 -5.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.891 -2.566 -5.395 1.00 0.00 H new ATOM 99 N VAL A 10 -2.788 0.062 1.905 1.00 0.00 N ATOM 100 CA VAL A 10 -2.313 1.014 2.903 1.00 0.00 C ATOM 101 C VAL A 10 -0.790 1.019 2.977 1.00 0.00 C ATOM 102 O VAL A 10 -0.179 2.025 3.336 1.00 0.00 O ATOM 103 CB VAL A 10 -2.883 0.696 4.298 1.00 0.00 C ATOM 104 CG1 VAL A 10 -2.322 -0.618 4.818 1.00 0.00 C ATOM 105 CG2 VAL A 10 -2.586 1.832 5.265 1.00 0.00 C ATOM 0 H VAL A 10 -3.577 -0.508 2.208 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.662 1.999 2.592 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.965 0.593 4.215 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.736 -0.825 5.805 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.590 -1.424 4.135 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.236 -0.548 4.888 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.996 1.591 6.246 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.508 1.969 5.346 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.042 2.751 4.897 1.00 0.00 H new ATOM 115 N TRP A 11 -0.184 -0.112 2.635 1.00 0.00 N ATOM 116 CA TRP A 11 1.269 -0.239 2.663 1.00 0.00 C ATOM 117 C TRP A 11 1.903 0.512 1.496 1.00 0.00 C ATOM 118 O TRP A 11 2.906 1.205 1.663 1.00 0.00 O ATOM 119 CB TRP A 11 1.674 -1.713 2.617 1.00 0.00 C ATOM 120 CG TRP A 11 1.290 -2.473 3.850 1.00 0.00 C ATOM 121 CD1 TRP A 11 0.586 -3.642 3.906 1.00 0.00 C ATOM 122 CD2 TRP A 11 1.586 -2.115 5.205 1.00 0.00 C ATOM 123 NE1 TRP A 11 0.427 -4.033 5.214 1.00 0.00 N ATOM 124 CE2 TRP A 11 1.032 -3.114 6.030 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.267 -1.051 5.800 1.00 0.00 C ATOM 126 CZ2 TRP A 11 1.138 -3.076 7.417 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.371 -1.014 7.178 1.00 0.00 C ATOM 128 CH2 TRP A 11 1.810 -2.021 7.974 1.00 0.00 C ATOM 0 H TRP A 11 -0.675 -0.954 2.335 1.00 0.00 H new ATOM 0 HA TRP A 11 1.630 0.200 3.593 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.210 -2.183 1.750 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.753 -1.782 2.478 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.210 -4.180 3.049 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.062 -4.872 5.526 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.705 -0.271 5.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.706 -3.851 8.032 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.894 -0.195 7.649 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.909 -1.964 9.048 1.00 0.00 H new ATOM 139 N LYS A 12 1.311 0.369 0.315 1.00 0.00 N ATOM 140 CA LYS A 12 1.817 1.035 -0.879 1.00 0.00 C ATOM 141 C LYS A 12 2.408 2.398 -0.534 1.00 0.00 C ATOM 142 O LYS A 12 3.397 2.826 -1.130 1.00 0.00 O ATOM 143 CB LYS A 12 0.697 1.199 -1.909 1.00 0.00 C ATOM 144 CG LYS A 12 0.381 -0.075 -2.672 1.00 0.00 C ATOM 145 CD LYS A 12 1.407 -0.344 -3.760 1.00 0.00 C ATOM 146 CE LYS A 12 0.821 -1.182 -4.885 1.00 0.00 C ATOM 147 NZ LYS A 12 1.516 -0.937 -6.179 1.00 0.00 N ATOM 0 H LYS A 12 0.480 -0.202 0.159 1.00 0.00 H new ATOM 0 HA LYS A 12 2.606 0.414 -1.304 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.205 1.542 -1.401 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.978 1.977 -2.619 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.354 -0.917 -1.980 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.611 0.003 -3.118 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.770 0.602 -4.161 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.267 -0.859 -3.331 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.895 -2.239 -4.627 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.239 -0.954 -4.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.087 -1.527 -6.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.424 0.066 -6.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.523 -1.179 -6.083 1.00 0.00 H new ATOM 161 N TYR A 13 1.798 3.074 0.433 1.00 0.00 N ATOM 162 CA TYR A 13 2.264 4.389 0.857 1.00 0.00 C ATOM 163 C TYR A 13 3.411 4.265 1.855 1.00 0.00 C ATOM 164 O TYR A 13 4.460 4.888 1.693 1.00 0.00 O ATOM 165 CB TYR A 13 1.115 5.184 1.479 1.00 0.00 C ATOM 166 CG TYR A 13 -0.067 5.367 0.553 1.00 0.00 C ATOM 167 CD1 TYR A 13 -1.102 4.440 0.524 1.00 0.00 C ATOM 168 CD2 TYR A 13 -0.149 6.467 -0.292 1.00 0.00 C ATOM 169 CE1 TYR A 13 -2.182 4.603 -0.321 1.00 0.00 C ATOM 170 CE2 TYR A 13 -1.226 6.639 -1.139 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.240 5.704 -1.150 1.00 0.00 C ATOM 172 OH TYR A 13 -3.316 5.870 -1.992 1.00 0.00 O ATOM 0 H TYR A 13 0.980 2.733 0.938 1.00 0.00 H new ATOM 0 HA TYR A 13 2.629 4.919 -0.023 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.781 4.676 2.384 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.484 6.164 1.781 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.061 3.578 1.173 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.644 7.201 -0.286 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.977 3.872 -0.333 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.274 7.500 -1.789 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.204 6.696 -2.507 1.00 0.00 H new ATOM 182 N PHE A 14 3.202 3.456 2.888 1.00 0.00 N ATOM 183 CA PHE A 14 4.218 3.248 3.914 1.00 0.00 C ATOM 184 C PHE A 14 4.892 1.890 3.745 1.00 0.00 C ATOM 185 O PHE A 14 4.368 0.866 4.182 1.00 0.00 O ATOM 186 CB PHE A 14 3.593 3.351 5.307 1.00 0.00 C ATOM 187 CG PHE A 14 2.630 4.495 5.449 1.00 0.00 C ATOM 188 CD1 PHE A 14 1.382 4.445 4.851 1.00 0.00 C ATOM 189 CD2 PHE A 14 2.974 5.620 6.181 1.00 0.00 C ATOM 190 CE1 PHE A 14 0.493 5.495 4.980 1.00 0.00 C ATOM 191 CE2 PHE A 14 2.089 6.673 6.315 1.00 0.00 C ATOM 192 CZ PHE A 14 0.847 6.611 5.712 1.00 0.00 C ATOM 0 H PHE A 14 2.339 2.934 3.037 1.00 0.00 H new ATOM 0 HA PHE A 14 4.975 4.025 3.804 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.074 2.420 5.533 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.387 3.461 6.046 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.100 3.575 4.277 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.944 5.675 6.652 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.477 5.443 4.509 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.368 7.543 6.890 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.155 7.434 5.813 1.00 0.00 H new ATOM 202 N GLY A 15 6.059 1.890 3.107 1.00 0.00 N ATOM 203 CA GLY A 15 6.786 0.653 2.891 1.00 0.00 C ATOM 204 C GLY A 15 8.149 0.659 3.554 1.00 0.00 C ATOM 205 O GLY A 15 8.961 1.552 3.313 1.00 0.00 O ATOM 0 H GLY A 15 6.513 2.725 2.736 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.201 -0.181 3.278 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.907 0.488 1.820 1.00 0.00 H new ATOM 435 N ILE A 30 7.830 2.048 10.679 1.00 0.00 N ATOM 436 CA ILE A 30 7.146 2.579 9.507 1.00 0.00 C ATOM 437 C ILE A 30 7.404 4.074 9.350 1.00 0.00 C ATOM 438 O ILE A 30 7.458 4.812 10.334 1.00 0.00 O ATOM 439 CB ILE A 30 5.627 2.338 9.584 1.00 0.00 C ATOM 440 CG1 ILE A 30 5.338 0.882 9.959 1.00 0.00 C ATOM 441 CG2 ILE A 30 4.967 2.689 8.258 1.00 0.00 C ATOM 442 CD1 ILE A 30 5.675 -0.103 8.862 1.00 0.00 C ATOM 0 HA ILE A 30 7.546 2.050 8.642 1.00 0.00 H new ATOM 0 HB ILE A 30 5.210 2.983 10.358 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.906 0.626 10.853 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.283 0.783 10.213 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.894 2.513 8.328 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.149 3.739 8.028 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.386 2.066 7.467 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.445 -1.114 9.198 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.087 0.127 7.973 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.736 -0.033 8.623 1.00 0.00 H new ATOM 454 N TYR A 31 7.560 4.515 8.107 1.00 0.00 N ATOM 455 CA TYR A 31 7.813 5.922 7.820 1.00 0.00 C ATOM 456 C TYR A 31 7.182 6.329 6.492 1.00 0.00 C ATOM 457 O TYR A 31 7.242 5.589 5.510 1.00 0.00 O ATOM 458 CB TYR A 31 9.318 6.195 7.789 1.00 0.00 C ATOM 459 CG TYR A 31 9.986 5.753 6.506 1.00 0.00 C ATOM 460 CD1 TYR A 31 9.805 6.463 5.325 1.00 0.00 C ATOM 461 CD2 TYR A 31 10.798 4.626 6.475 1.00 0.00 C ATOM 462 CE1 TYR A 31 10.414 6.063 4.151 1.00 0.00 C ATOM 463 CE2 TYR A 31 11.411 4.220 5.306 1.00 0.00 C ATOM 464 CZ TYR A 31 11.216 4.941 4.147 1.00 0.00 C ATOM 465 OH TYR A 31 11.824 4.538 2.980 1.00 0.00 O ATOM 0 H TYR A 31 7.516 3.918 7.281 1.00 0.00 H new ATOM 0 HA TYR A 31 7.360 6.516 8.613 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.488 7.263 7.929 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.789 5.684 8.629 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.178 7.342 5.325 1.00 0.00 H new ATOM 0 HD2 TYR A 31 10.952 4.058 7.380 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.263 6.626 3.242 1.00 0.00 H new ATOM 0 HE2 TYR A 31 12.040 3.342 5.300 1.00 0.00 H new ATOM 0 HH TYR A 31 12.355 3.732 3.149 1.00 0.00 H new ATOM 475 N CYS A 32 6.579 7.513 6.470 1.00 0.00 N ATOM 476 CA CYS A 32 5.936 8.021 5.264 1.00 0.00 C ATOM 477 C CYS A 32 6.960 8.667 4.334 1.00 0.00 C ATOM 478 O CYS A 32 7.594 9.662 4.687 1.00 0.00 O ATOM 479 CB CYS A 32 4.851 9.036 5.629 1.00 0.00 C ATOM 480 SG CYS A 32 4.048 9.815 4.191 1.00 0.00 S ATOM 0 H CYS A 32 6.522 8.139 7.274 1.00 0.00 H new ATOM 0 HA CYS A 32 5.477 7.180 4.744 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.091 8.538 6.231 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.291 9.815 6.252 1.00 0.00 H new ATOM 0 HG CYS A 32 2.757 9.738 4.320 1.00 0.00 H new ATOM 485 N ARG A 33 7.114 8.095 3.145 1.00 0.00 N ATOM 486 CA ARG A 33 8.060 8.613 2.164 1.00 0.00 C ATOM 487 C ARG A 33 7.575 9.941 1.590 1.00 0.00 C ATOM 488 O ARG A 33 8.347 10.893 1.464 1.00 0.00 O ATOM 489 CB ARG A 33 8.264 7.601 1.035 1.00 0.00 C ATOM 490 CG ARG A 33 8.081 6.157 1.472 1.00 0.00 C ATOM 491 CD ARG A 33 8.910 5.208 0.620 1.00 0.00 C ATOM 492 NE ARG A 33 8.315 3.877 0.546 1.00 0.00 N ATOM 493 CZ ARG A 33 7.346 3.550 -0.302 1.00 0.00 C ATOM 494 NH1 ARG A 33 6.866 4.454 -1.145 1.00 0.00 N ATOM 495 NH2 ARG A 33 6.856 2.317 -0.309 1.00 0.00 N ATOM 0 H ARG A 33 6.596 7.272 2.837 1.00 0.00 H new ATOM 0 HA ARG A 33 9.012 8.780 2.668 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.562 7.820 0.231 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.267 7.724 0.625 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.368 6.053 2.518 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.028 5.885 1.402 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.010 5.617 -0.385 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.915 5.133 1.035 1.00 0.00 H new ATOM 0 HE ARG A 33 8.663 3.158 1.181 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.241 5.403 -1.143 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.122 4.201 -1.795 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.223 1.619 0.337 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.112 2.068 -0.961 1.00 0.00 H new ATOM 509 N ILE A 34 6.294 9.998 1.245 1.00 0.00 N ATOM 510 CA ILE A 34 5.706 11.209 0.685 1.00 0.00 C ATOM 511 C ILE A 34 6.247 12.454 1.380 1.00 0.00 C ATOM 512 O ILE A 34 6.943 13.266 0.769 1.00 0.00 O ATOM 513 CB ILE A 34 4.171 11.196 0.802 1.00 0.00 C ATOM 514 CG1 ILE A 34 3.596 9.954 0.117 1.00 0.00 C ATOM 515 CG2 ILE A 34 3.583 12.461 0.196 1.00 0.00 C ATOM 516 CD1 ILE A 34 2.088 9.865 0.195 1.00 0.00 C ATOM 0 H ILE A 34 5.642 9.219 1.343 1.00 0.00 H new ATOM 0 HA ILE A 34 5.981 11.235 -0.369 1.00 0.00 H new ATOM 0 HB ILE A 34 3.902 11.163 1.858 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.898 9.954 -0.930 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.029 9.064 0.574 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.497 12.437 0.286 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.972 13.332 0.724 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.858 12.522 -0.857 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.750 8.961 -0.311 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.779 9.833 1.240 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.647 10.737 -0.288 1.00 0.00 H new ATOM 528 N CYS A 35 5.924 12.597 2.660 1.00 0.00 N ATOM 529 CA CYS A 35 6.378 13.742 3.440 1.00 0.00 C ATOM 530 C CYS A 35 7.732 13.459 4.086 1.00 0.00 C ATOM 531 O CYS A 35 8.328 14.335 4.711 1.00 0.00 O ATOM 532 CB CYS A 35 5.350 14.091 4.519 1.00 0.00 C ATOM 533 SG CYS A 35 4.953 12.712 5.641 1.00 0.00 S ATOM 0 H CYS A 35 5.349 11.934 3.180 1.00 0.00 H new ATOM 0 HA CYS A 35 6.488 14.589 2.763 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.727 14.927 5.108 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.433 14.428 4.036 1.00 0.00 H new ATOM 0 HG CYS A 35 4.422 11.739 4.962 1.00 0.00 H new ATOM 538 N MET A 36 8.210 12.229 3.928 1.00 0.00 N ATOM 539 CA MET A 36 9.494 11.830 4.494 1.00 0.00 C ATOM 540 C MET A 36 9.490 11.981 6.011 1.00 0.00 C ATOM 541 O MET A 36 10.377 12.613 6.584 1.00 0.00 O ATOM 542 CB MET A 36 10.624 12.667 3.889 1.00 0.00 C ATOM 543 CG MET A 36 11.950 11.929 3.810 1.00 0.00 C ATOM 544 SD MET A 36 12.794 11.845 5.402 1.00 0.00 S ATOM 545 CE MET A 36 12.177 10.285 6.030 1.00 0.00 C ATOM 0 H MET A 36 7.728 11.492 3.413 1.00 0.00 H new ATOM 0 HA MET A 36 9.659 10.780 4.252 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.334 12.985 2.887 1.00 0.00 H new ATOM 0 HB3 MET A 36 10.755 13.570 4.485 1.00 0.00 H new ATOM 0 HG2 MET A 36 11.777 10.918 3.441 1.00 0.00 H new ATOM 0 HG3 MET A 36 12.596 12.427 3.087 1.00 0.00 H new ATOM 0 HE1 MET A 36 11.680 10.449 6.986 1.00 0.00 H new ATOM 0 HE2 MET A 36 11.467 9.862 5.319 1.00 0.00 H new ATOM 0 HE3 MET A 36 13.008 9.594 6.167 1.00 0.00 H new ATOM 555 N ALA A 37 8.485 11.397 6.657 1.00 0.00 N ATOM 556 CA ALA A 37 8.367 11.466 8.108 1.00 0.00 C ATOM 557 C ALA A 37 8.259 10.072 8.717 1.00 0.00 C ATOM 558 O ALA A 37 7.747 9.148 8.085 1.00 0.00 O ATOM 559 CB ALA A 37 7.164 12.311 8.500 1.00 0.00 C ATOM 0 H ALA A 37 7.741 10.871 6.198 1.00 0.00 H new ATOM 0 HA ALA A 37 9.269 11.935 8.500 1.00 0.00 H new ATOM 0 HB1 ALA A 37 7.088 12.354 9.587 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.283 13.320 8.104 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.257 11.866 8.090 1.00 0.00 H new ATOM 565 N GLN A 38 8.743 9.929 9.946 1.00 0.00 N ATOM 566 CA GLN A 38 8.701 8.646 10.638 1.00 0.00 C ATOM 567 C GLN A 38 7.369 8.459 11.357 1.00 0.00 C ATOM 568 O GLN A 38 6.796 9.415 11.881 1.00 0.00 O ATOM 569 CB GLN A 38 9.853 8.545 11.640 1.00 0.00 C ATOM 570 CG GLN A 38 9.651 9.391 12.887 1.00 0.00 C ATOM 571 CD GLN A 38 10.172 10.805 12.724 1.00 0.00 C ATOM 572 OE1 GLN A 38 10.329 11.296 11.606 1.00 0.00 O ATOM 573 NE2 GLN A 38 10.444 11.468 13.842 1.00 0.00 N ATOM 0 H GLN A 38 9.168 10.685 10.483 1.00 0.00 H new ATOM 0 HA GLN A 38 8.806 7.857 9.894 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.977 7.503 11.934 1.00 0.00 H new ATOM 0 HB3 GLN A 38 10.778 8.850 11.150 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.589 9.425 13.130 1.00 0.00 H new ATOM 0 HG3 GLN A 38 10.156 8.917 13.729 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.299 11.022 14.748 1.00 0.00 H new ATOM 0 HE22 GLN A 38 10.798 12.423 13.795 1.00 0.00 H new ATOM 582 N ILE A 39 6.882 7.223 11.377 1.00 0.00 N ATOM 583 CA ILE A 39 5.618 6.911 12.032 1.00 0.00 C ATOM 584 C ILE A 39 5.741 5.663 12.900 1.00 0.00 C ATOM 585 O ILE A 39 6.426 4.708 12.536 1.00 0.00 O ATOM 586 CB ILE A 39 4.489 6.700 11.006 1.00 0.00 C ATOM 587 CG1 ILE A 39 4.162 8.016 10.297 1.00 0.00 C ATOM 588 CG2 ILE A 39 3.251 6.138 11.689 1.00 0.00 C ATOM 589 CD1 ILE A 39 3.682 7.832 8.874 1.00 0.00 C ATOM 0 H ILE A 39 7.344 6.421 10.947 1.00 0.00 H new ATOM 0 HA ILE A 39 5.370 7.765 12.662 1.00 0.00 H new ATOM 0 HB ILE A 39 4.826 5.981 10.259 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.396 8.545 10.865 1.00 0.00 H new ATOM 0 HG13 ILE A 39 5.050 8.648 10.294 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.462 5.994 10.951 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.493 5.181 12.152 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.910 6.835 12.454 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.469 8.806 8.433 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.455 7.331 8.291 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.776 7.226 8.871 1.00 0.00 H new ATOM 601 N ALA A 40 5.072 5.679 14.048 1.00 0.00 N ATOM 602 CA ALA A 40 5.103 4.547 14.966 1.00 0.00 C ATOM 603 C ALA A 40 4.023 3.528 14.618 1.00 0.00 C ATOM 604 O ALA A 40 2.881 3.892 14.337 1.00 0.00 O ATOM 605 CB ALA A 40 4.938 5.026 16.400 1.00 0.00 C ATOM 0 H ALA A 40 4.502 6.463 14.365 1.00 0.00 H new ATOM 0 HA ALA A 40 6.072 4.057 14.868 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.963 4.170 17.075 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.749 5.710 16.651 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.983 5.542 16.504 1.00 0.00 H new ATOM 611 N TYR A 41 4.392 2.252 14.638 1.00 0.00 N ATOM 612 CA TYR A 41 3.454 1.181 14.322 1.00 0.00 C ATOM 613 C TYR A 41 3.034 0.435 15.584 1.00 0.00 C ATOM 614 O TYR A 41 3.834 -0.271 16.198 1.00 0.00 O ATOM 615 CB TYR A 41 4.081 0.205 13.324 1.00 0.00 C ATOM 616 CG TYR A 41 3.132 -0.876 12.858 1.00 0.00 C ATOM 617 CD1 TYR A 41 2.122 -0.594 11.946 1.00 0.00 C ATOM 618 CD2 TYR A 41 3.245 -2.178 13.329 1.00 0.00 C ATOM 619 CE1 TYR A 41 1.252 -1.578 11.517 1.00 0.00 C ATOM 620 CE2 TYR A 41 2.381 -3.169 12.904 1.00 0.00 C ATOM 621 CZ TYR A 41 1.386 -2.864 11.999 1.00 0.00 C ATOM 622 OH TYR A 41 0.522 -3.848 11.575 1.00 0.00 O ATOM 0 H TYR A 41 5.333 1.934 14.869 1.00 0.00 H new ATOM 0 HA TYR A 41 2.567 1.629 13.875 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.437 0.763 12.458 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.953 -0.261 13.783 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.015 0.411 11.566 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.022 -2.420 14.040 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.472 -1.342 10.809 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.484 -4.177 13.278 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.247 -3.891 12.181 1.00 0.00 H new ATOM 632 N SER A 42 1.771 0.596 15.966 1.00 0.00 N ATOM 633 CA SER A 42 1.242 -0.059 17.157 1.00 0.00 C ATOM 634 C SER A 42 -0.102 -0.718 16.863 1.00 0.00 C ATOM 635 O SER A 42 -1.139 -0.056 16.838 1.00 0.00 O ATOM 636 CB SER A 42 1.090 0.951 18.295 1.00 0.00 C ATOM 637 OG SER A 42 0.862 0.297 19.531 1.00 0.00 O ATOM 0 H SER A 42 1.095 1.175 15.468 1.00 0.00 H new ATOM 0 HA SER A 42 1.947 -0.833 17.460 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.989 1.563 18.364 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.261 1.625 18.079 1.00 0.00 H new ATOM 0 HG SER A 42 0.770 0.965 20.242 1.00 0.00 H new ATOM 643 N GLY A 43 -0.076 -2.029 16.640 1.00 0.00 N ATOM 644 CA GLY A 43 -1.297 -2.757 16.351 1.00 0.00 C ATOM 645 C GLY A 43 -1.575 -2.855 14.864 1.00 0.00 C ATOM 646 O GLY A 43 -0.687 -2.628 14.044 1.00 0.00 O ATOM 0 H GLY A 43 0.769 -2.599 16.655 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.226 -3.760 16.771 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.136 -2.264 16.843 1.00 0.00 H new ATOM 650 N ASN A 44 -2.812 -3.196 14.516 1.00 0.00 N ATOM 651 CA ASN A 44 -3.204 -3.326 13.117 1.00 0.00 C ATOM 652 C ASN A 44 -2.774 -2.101 12.316 1.00 0.00 C ATOM 653 O ASN A 44 -2.199 -1.158 12.861 1.00 0.00 O ATOM 654 CB ASN A 44 -4.718 -3.517 13.006 1.00 0.00 C ATOM 655 CG ASN A 44 -5.473 -2.204 13.080 1.00 0.00 C ATOM 656 OD1 ASN A 44 -5.833 -1.624 12.055 1.00 0.00 O ATOM 657 ND2 ASN A 44 -5.717 -1.729 14.296 1.00 0.00 N ATOM 0 H ASN A 44 -3.560 -3.387 15.183 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.703 -4.202 12.704 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.951 -4.014 12.064 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -5.058 -4.174 13.806 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.222 -0.850 14.408 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.400 -2.244 15.118 1.00 0.00 H new ATOM 664 N THR A 45 -3.058 -2.121 11.017 1.00 0.00 N ATOM 665 CA THR A 45 -2.701 -1.013 10.140 1.00 0.00 C ATOM 666 C THR A 45 -3.767 0.077 10.169 1.00 0.00 C ATOM 667 O THR A 45 -4.151 0.611 9.129 1.00 0.00 O ATOM 668 CB THR A 45 -2.508 -1.487 8.687 1.00 0.00 C ATOM 669 OG1 THR A 45 -3.745 -1.981 8.164 1.00 0.00 O ATOM 670 CG2 THR A 45 -1.447 -2.575 8.610 1.00 0.00 C ATOM 0 H THR A 45 -3.534 -2.892 10.550 1.00 0.00 H new ATOM 0 HA THR A 45 -1.760 -0.607 10.511 1.00 0.00 H new ATOM 0 HB THR A 45 -2.177 -0.636 8.091 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.614 -2.279 7.240 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.328 -2.894 7.575 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.499 -2.186 8.981 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.753 -3.426 9.219 1.00 0.00 H new ATOM 678 N SER A 46 -4.241 0.403 11.368 1.00 0.00 N ATOM 679 CA SER A 46 -5.265 1.428 11.532 1.00 0.00 C ATOM 680 C SER A 46 -4.649 2.823 11.490 1.00 0.00 C ATOM 681 O SER A 46 -5.140 3.709 10.792 1.00 0.00 O ATOM 682 CB SER A 46 -6.010 1.227 12.853 1.00 0.00 C ATOM 683 OG SER A 46 -6.816 2.351 13.160 1.00 0.00 O ATOM 0 H SER A 46 -3.932 -0.028 12.239 1.00 0.00 H new ATOM 0 HA SER A 46 -5.971 1.337 10.707 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.633 0.335 12.791 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.293 1.059 13.657 1.00 0.00 H new ATOM 0 HG SER A 46 -7.283 2.197 14.008 1.00 0.00 H new ATOM 689 N ASN A 47 -3.569 3.009 12.242 1.00 0.00 N ATOM 690 CA ASN A 47 -2.885 4.296 12.292 1.00 0.00 C ATOM 691 C ASN A 47 -2.375 4.695 10.911 1.00 0.00 C ATOM 692 O ASN A 47 -2.462 5.859 10.517 1.00 0.00 O ATOM 693 CB ASN A 47 -1.720 4.240 13.282 1.00 0.00 C ATOM 694 CG ASN A 47 -2.151 4.553 14.702 1.00 0.00 C ATOM 695 OD1 ASN A 47 -2.420 3.650 15.494 1.00 0.00 O ATOM 696 ND2 ASN A 47 -2.220 5.838 15.029 1.00 0.00 N ATOM 0 H ASN A 47 -3.149 2.285 12.825 1.00 0.00 H new ATOM 0 HA ASN A 47 -3.601 5.047 12.626 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -1.269 3.248 13.253 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -0.951 4.949 12.974 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -2.505 6.110 15.970 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -1.988 6.553 14.340 1.00 0.00 H new ATOM 703 N LEU A 48 -1.843 3.722 10.179 1.00 0.00 N ATOM 704 CA LEU A 48 -1.319 3.971 8.840 1.00 0.00 C ATOM 705 C LEU A 48 -2.234 4.912 8.064 1.00 0.00 C ATOM 706 O LEU A 48 -1.817 5.991 7.642 1.00 0.00 O ATOM 707 CB LEU A 48 -1.161 2.653 8.080 1.00 0.00 C ATOM 708 CG LEU A 48 0.192 1.955 8.221 1.00 0.00 C ATOM 709 CD1 LEU A 48 1.322 2.903 7.853 1.00 0.00 C ATOM 710 CD2 LEU A 48 0.376 1.428 9.637 1.00 0.00 C ATOM 0 H LEU A 48 -1.763 2.754 10.490 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.342 4.445 8.941 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.938 1.967 8.417 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.341 2.843 7.022 1.00 0.00 H new ATOM 0 HG LEU A 48 0.216 1.109 7.534 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.277 2.389 7.959 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.200 3.232 6.821 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.300 3.769 8.515 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.344 0.934 9.719 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.331 2.258 10.343 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.415 0.714 9.865 1.00 0.00 H new ATOM 722 N SER A 49 -3.484 4.498 7.881 1.00 0.00 N ATOM 723 CA SER A 49 -4.458 5.303 7.153 1.00 0.00 C ATOM 724 C SER A 49 -4.664 6.653 7.835 1.00 0.00 C ATOM 725 O SER A 49 -4.583 7.702 7.197 1.00 0.00 O ATOM 726 CB SER A 49 -5.791 4.561 7.052 1.00 0.00 C ATOM 727 OG SER A 49 -6.330 4.302 8.337 1.00 0.00 O ATOM 0 H SER A 49 -3.846 3.609 8.227 1.00 0.00 H new ATOM 0 HA SER A 49 -4.071 5.477 6.149 1.00 0.00 H new ATOM 0 HB2 SER A 49 -6.497 5.154 6.471 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.648 3.621 6.518 1.00 0.00 H new ATOM 0 HG SER A 49 -5.612 4.020 8.942 1.00 0.00 H new ATOM 733 N TYR A 50 -4.931 6.616 9.136 1.00 0.00 N ATOM 734 CA TYR A 50 -5.152 7.835 9.905 1.00 0.00 C ATOM 735 C TYR A 50 -4.120 8.900 9.547 1.00 0.00 C ATOM 736 O TYR A 50 -4.465 10.052 9.285 1.00 0.00 O ATOM 737 CB TYR A 50 -5.092 7.534 11.404 1.00 0.00 C ATOM 738 CG TYR A 50 -4.723 8.734 12.248 1.00 0.00 C ATOM 739 CD1 TYR A 50 -3.405 9.162 12.343 1.00 0.00 C ATOM 740 CD2 TYR A 50 -5.693 9.438 12.950 1.00 0.00 C ATOM 741 CE1 TYR A 50 -3.063 10.257 13.113 1.00 0.00 C ATOM 742 CE2 TYR A 50 -5.361 10.535 13.721 1.00 0.00 C ATOM 743 CZ TYR A 50 -4.044 10.940 13.800 1.00 0.00 C ATOM 744 OH TYR A 50 -3.709 12.031 14.568 1.00 0.00 O ATOM 0 H TYR A 50 -5.000 5.756 9.680 1.00 0.00 H new ATOM 0 HA TYR A 50 -6.142 8.217 9.657 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -6.061 7.156 11.729 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -4.365 6.740 11.578 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.634 8.630 11.806 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.724 9.122 12.892 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.033 10.576 13.176 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -6.128 11.073 14.259 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.924 12.473 14.183 1.00 0.00 H new ATOM 754 N HIS A 51 -2.851 8.505 9.537 1.00 0.00 N ATOM 755 CA HIS A 51 -1.767 9.424 9.210 1.00 0.00 C ATOM 756 C HIS A 51 -2.113 10.255 7.978 1.00 0.00 C ATOM 757 O HIS A 51 -1.832 11.454 7.926 1.00 0.00 O ATOM 758 CB HIS A 51 -0.469 8.652 8.971 1.00 0.00 C ATOM 759 CG HIS A 51 0.570 9.440 8.235 1.00 0.00 C ATOM 760 ND1 HIS A 51 0.653 9.797 6.932 1.00 0.00 N flip ATOM 761 CD2 HIS A 51 1.694 9.958 8.844 1.00 0.00 C flip ATOM 762 CE1 HIS A 51 1.812 10.517 6.779 1.00 0.00 C flip ATOM 763 NE2 HIS A 51 2.421 10.600 7.948 1.00 0.00 N flip ATOM 0 H HIS A 51 -2.548 7.555 9.752 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.629 10.099 10.055 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -0.061 8.337 9.932 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -0.693 7.746 8.407 1.00 0.00 H new ATOM 0 HD2 HIS A 51 1.941 9.855 9.890 1.00 0.00 H new ATOM 0 HE1 HIS A 51 2.168 10.946 5.854 1.00 0.00 H new ATOM 0 HE2 HIS A 51 3.303 11.079 8.128 1.00 0.00 H new ATOM 771 N LEU A 52 -2.722 9.612 6.989 1.00 0.00 N ATOM 772 CA LEU A 52 -3.106 10.291 5.756 1.00 0.00 C ATOM 773 C LEU A 52 -4.405 11.069 5.944 1.00 0.00 C ATOM 774 O LEU A 52 -4.481 12.254 5.624 1.00 0.00 O ATOM 775 CB LEU A 52 -3.264 9.279 4.620 1.00 0.00 C ATOM 776 CG LEU A 52 -2.133 8.261 4.466 1.00 0.00 C ATOM 777 CD1 LEU A 52 -2.666 6.953 3.901 1.00 0.00 C ATOM 778 CD2 LEU A 52 -1.032 8.819 3.577 1.00 0.00 C ATOM 0 H LEU A 52 -2.961 8.621 7.016 1.00 0.00 H new ATOM 0 HA LEU A 52 -2.316 10.996 5.498 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.197 8.736 4.771 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.363 9.827 3.683 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.711 8.062 5.451 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.847 6.241 3.798 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.419 6.545 4.575 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.114 7.134 2.924 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.235 8.082 3.478 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.440 9.047 2.592 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.631 9.729 4.023 1.00 0.00 H new ATOM 790 N GLU A 53 -5.422 10.393 6.468 1.00 0.00 N ATOM 791 CA GLU A 53 -6.717 11.022 6.700 1.00 0.00 C ATOM 792 C GLU A 53 -6.555 12.339 7.453 1.00 0.00 C ATOM 793 O GLU A 53 -7.408 13.224 7.370 1.00 0.00 O ATOM 794 CB GLU A 53 -7.632 10.081 7.487 1.00 0.00 C ATOM 795 CG GLU A 53 -7.625 10.336 8.984 1.00 0.00 C ATOM 796 CD GLU A 53 -8.641 9.489 9.726 1.00 0.00 C ATOM 797 OE1 GLU A 53 -8.459 8.254 9.775 1.00 0.00 O ATOM 798 OE2 GLU A 53 -9.616 10.060 10.256 1.00 0.00 O ATOM 0 H GLU A 53 -5.375 9.411 6.740 1.00 0.00 H new ATOM 0 HA GLU A 53 -7.170 11.231 5.731 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -8.651 10.183 7.114 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -7.327 9.051 7.301 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -6.630 10.132 9.379 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.831 11.390 9.170 1.00 0.00 H new ATOM 805 N LYS A 54 -5.455 12.462 8.188 1.00 0.00 N ATOM 806 CA LYS A 54 -5.179 13.670 8.956 1.00 0.00 C ATOM 807 C LYS A 54 -4.194 14.571 8.218 1.00 0.00 C ATOM 808 O LYS A 54 -4.293 15.795 8.278 1.00 0.00 O ATOM 809 CB LYS A 54 -4.620 13.307 10.333 1.00 0.00 C ATOM 810 CG LYS A 54 -5.654 12.704 11.269 1.00 0.00 C ATOM 811 CD LYS A 54 -6.561 13.770 11.859 1.00 0.00 C ATOM 812 CE LYS A 54 -5.968 14.369 13.126 1.00 0.00 C ATOM 813 NZ LYS A 54 -6.796 15.490 13.649 1.00 0.00 N ATOM 0 H LYS A 54 -4.740 11.739 8.268 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.116 14.212 9.082 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.799 12.601 10.208 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -4.203 14.202 10.794 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -6.254 11.973 10.727 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.150 12.168 12.073 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -6.723 14.558 11.124 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -7.536 13.337 12.082 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.882 13.595 13.888 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -4.959 14.727 12.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -6.359 15.871 14.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -6.857 16.240 12.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -7.751 15.143 13.869 1.00 0.00 H new ATOM 827 N ASN A 55 -3.244 13.955 7.520 1.00 0.00 N ATOM 828 CA ASN A 55 -2.242 14.702 6.769 1.00 0.00 C ATOM 829 C ASN A 55 -2.621 14.790 5.294 1.00 0.00 C ATOM 830 O ASN A 55 -2.978 15.859 4.797 1.00 0.00 O ATOM 831 CB ASN A 55 -0.869 14.042 6.916 1.00 0.00 C ATOM 832 CG ASN A 55 -0.334 14.129 8.332 1.00 0.00 C ATOM 833 OD1 ASN A 55 -0.486 15.149 9.004 1.00 0.00 O ATOM 834 ND2 ASN A 55 0.297 13.055 8.792 1.00 0.00 N ATOM 0 H ASN A 55 -3.148 12.941 7.459 1.00 0.00 H new ATOM 0 HA ASN A 55 -2.198 15.713 7.175 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.939 12.995 6.621 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -0.165 14.519 6.235 1.00 0.00 H new ATOM 0 HD21 ASN A 55 0.679 13.054 9.738 1.00 0.00 H new ATOM 0 HD22 ASN A 55 0.400 12.231 8.200 1.00 0.00 H new ATOM 841 N HIS A 56 -2.542 13.660 4.600 1.00 0.00 N ATOM 842 CA HIS A 56 -2.879 13.609 3.181 1.00 0.00 C ATOM 843 C HIS A 56 -4.329 13.179 2.982 1.00 0.00 C ATOM 844 O HIS A 56 -4.682 12.010 3.136 1.00 0.00 O ATOM 845 CB HIS A 56 -1.944 12.646 2.448 1.00 0.00 C ATOM 846 CG HIS A 56 -0.495 12.867 2.757 1.00 0.00 C ATOM 847 ND1 HIS A 56 0.305 12.308 3.694 1.00 0.00 N flip ATOM 848 CD2 HIS A 56 0.295 13.756 2.061 1.00 0.00 C flip ATOM 849 CE1 HIS A 56 1.553 12.864 3.548 1.00 0.00 C flip ATOM 850 NE2 HIS A 56 1.520 13.734 2.556 1.00 0.00 N flip ATOM 0 H HIS A 56 -2.248 12.767 4.996 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.755 14.610 2.767 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -2.211 11.622 2.711 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -2.098 12.750 1.374 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -0.035 14.374 1.239 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.420 12.628 4.147 1.00 0.00 H new ATOM 0 HE2 HIS A 56 2.306 14.294 2.227 1.00 0.00 H new ATOM 858 N PRO A 57 -5.191 14.145 2.631 1.00 0.00 N ATOM 859 CA PRO A 57 -6.616 13.891 2.404 1.00 0.00 C ATOM 860 C PRO A 57 -6.865 13.075 1.140 1.00 0.00 C ATOM 861 O PRO A 57 -7.572 12.069 1.169 1.00 0.00 O ATOM 862 CB PRO A 57 -7.209 15.295 2.260 1.00 0.00 C ATOM 863 CG PRO A 57 -6.073 16.139 1.794 1.00 0.00 C ATOM 864 CD PRO A 57 -4.839 15.561 2.430 1.00 0.00 C ATOM 0 HA PRO A 57 -7.059 13.307 3.211 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -8.031 15.306 1.544 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.608 15.656 3.208 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -5.996 16.123 0.707 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.213 17.179 2.089 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.966 15.671 1.787 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -4.604 16.055 3.373 1.00 0.00 H new ATOM 872 N GLU A 58 -6.279 13.517 0.031 1.00 0.00 N ATOM 873 CA GLU A 58 -6.438 12.827 -1.244 1.00 0.00 C ATOM 874 C GLU A 58 -5.910 11.398 -1.158 1.00 0.00 C ATOM 875 O GLU A 58 -6.568 10.455 -1.596 1.00 0.00 O ATOM 876 CB GLU A 58 -5.710 13.586 -2.355 1.00 0.00 C ATOM 877 CG GLU A 58 -4.233 13.804 -2.076 1.00 0.00 C ATOM 878 CD GLU A 58 -3.521 14.508 -3.215 1.00 0.00 C ATOM 879 OE1 GLU A 58 -4.070 15.504 -3.731 1.00 0.00 O ATOM 880 OE2 GLU A 58 -2.417 14.062 -3.591 1.00 0.00 O ATOM 0 H GLU A 58 -5.690 14.349 -0.010 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.502 12.790 -1.478 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.817 13.036 -3.290 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.191 14.554 -2.498 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.122 14.392 -1.165 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -3.756 12.841 -1.894 1.00 0.00 H new ATOM 887 N GLU A 59 -4.716 11.247 -0.592 1.00 0.00 N ATOM 888 CA GLU A 59 -4.099 9.934 -0.451 1.00 0.00 C ATOM 889 C GLU A 59 -4.986 9.000 0.367 1.00 0.00 C ATOM 890 O GLU A 59 -5.155 7.829 0.027 1.00 0.00 O ATOM 891 CB GLU A 59 -2.725 10.060 0.211 1.00 0.00 C ATOM 892 CG GLU A 59 -1.709 10.810 -0.633 1.00 0.00 C ATOM 893 CD GLU A 59 -1.509 10.183 -2.000 1.00 0.00 C ATOM 894 OE1 GLU A 59 -2.408 10.324 -2.855 1.00 0.00 O ATOM 895 OE2 GLU A 59 -0.453 9.552 -2.213 1.00 0.00 O ATOM 0 H GLU A 59 -4.158 12.017 -0.224 1.00 0.00 H new ATOM 0 HA GLU A 59 -3.977 9.510 -1.448 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.837 10.570 1.168 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.341 9.062 0.425 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -2.035 11.843 -0.755 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -0.755 10.838 -0.107 1.00 0.00 H new ATOM 902 N PHE A 60 -5.551 9.528 1.448 1.00 0.00 N ATOM 903 CA PHE A 60 -6.421 8.742 2.316 1.00 0.00 C ATOM 904 C PHE A 60 -7.697 8.337 1.585 1.00 0.00 C ATOM 905 O PHE A 60 -7.957 7.150 1.379 1.00 0.00 O ATOM 906 CB PHE A 60 -6.772 9.537 3.576 1.00 0.00 C ATOM 907 CG PHE A 60 -7.923 8.960 4.348 1.00 0.00 C ATOM 908 CD1 PHE A 60 -7.906 7.635 4.755 1.00 0.00 C ATOM 909 CD2 PHE A 60 -9.022 9.741 4.667 1.00 0.00 C ATOM 910 CE1 PHE A 60 -8.964 7.101 5.465 1.00 0.00 C ATOM 911 CE2 PHE A 60 -10.084 9.212 5.377 1.00 0.00 C ATOM 912 CZ PHE A 60 -10.054 7.890 5.778 1.00 0.00 C ATOM 0 H PHE A 60 -5.422 10.496 1.744 1.00 0.00 H new ATOM 0 HA PHE A 60 -5.885 7.837 2.603 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -5.896 9.581 4.224 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -7.012 10.562 3.294 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -7.056 7.013 4.514 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.049 10.775 4.357 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -8.939 6.067 5.775 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -10.936 9.831 5.618 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.881 7.474 6.335 1.00 0.00 H new ATOM 922 N CYS A 61 -8.490 9.329 1.196 1.00 0.00 N ATOM 923 CA CYS A 61 -9.740 9.076 0.489 1.00 0.00 C ATOM 924 C CYS A 61 -9.542 8.042 -0.613 1.00 0.00 C ATOM 925 O CYS A 61 -10.260 7.045 -0.678 1.00 0.00 O ATOM 926 CB CYS A 61 -10.285 10.376 -0.106 1.00 0.00 C ATOM 927 SG CYS A 61 -12.063 10.349 -0.434 1.00 0.00 S ATOM 0 H CYS A 61 -8.290 10.316 1.358 1.00 0.00 H new ATOM 0 HA CYS A 61 -10.461 8.682 1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -10.065 11.196 0.577 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.758 10.586 -1.037 1.00 0.00 H new ATOM 0 HG CYS A 61 -12.430 11.492 -0.933 1.00 0.00 H new ATOM 933 N GLU A 62 -8.563 8.287 -1.479 1.00 0.00 N ATOM 934 CA GLU A 62 -8.273 7.377 -2.581 1.00 0.00 C ATOM 935 C GLU A 62 -8.078 5.951 -2.072 1.00 0.00 C ATOM 936 O GLU A 62 -8.445 4.986 -2.742 1.00 0.00 O ATOM 937 CB GLU A 62 -7.024 7.836 -3.336 1.00 0.00 C ATOM 938 CG GLU A 62 -7.231 9.110 -4.138 1.00 0.00 C ATOM 939 CD GLU A 62 -8.082 8.888 -5.374 1.00 0.00 C ATOM 940 OE1 GLU A 62 -8.101 7.748 -5.884 1.00 0.00 O ATOM 941 OE2 GLU A 62 -8.727 9.854 -5.832 1.00 0.00 O ATOM 0 H GLU A 62 -7.958 9.107 -1.439 1.00 0.00 H new ATOM 0 HA GLU A 62 -9.124 7.388 -3.261 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -6.216 7.994 -2.622 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -6.704 7.041 -4.009 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -7.704 9.861 -3.505 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -6.261 9.509 -4.436 1.00 0.00 H new ATOM 948 N PHE A 63 -7.497 5.828 -0.883 1.00 0.00 N ATOM 949 CA PHE A 63 -7.251 4.522 -0.284 1.00 0.00 C ATOM 950 C PHE A 63 -8.546 3.914 0.245 1.00 0.00 C ATOM 951 O PHE A 63 -8.623 2.711 0.497 1.00 0.00 O ATOM 952 CB PHE A 63 -6.230 4.641 0.849 1.00 0.00 C ATOM 953 CG PHE A 63 -6.383 3.586 1.907 1.00 0.00 C ATOM 954 CD1 PHE A 63 -7.224 3.790 2.990 1.00 0.00 C ATOM 955 CD2 PHE A 63 -5.686 2.392 1.821 1.00 0.00 C ATOM 956 CE1 PHE A 63 -7.368 2.821 3.965 1.00 0.00 C ATOM 957 CE2 PHE A 63 -5.826 1.420 2.793 1.00 0.00 C ATOM 958 CZ PHE A 63 -6.667 1.635 3.867 1.00 0.00 C ATOM 0 H PHE A 63 -7.188 6.617 -0.316 1.00 0.00 H new ATOM 0 HA PHE A 63 -6.851 3.865 -1.057 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.226 4.581 0.430 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.325 5.624 1.311 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -7.773 4.716 3.073 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -5.025 2.219 0.984 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -8.028 2.991 4.803 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -5.278 0.493 2.713 1.00 0.00 H new ATOM 0 HZ PHE A 63 -6.776 0.877 4.629 1.00 0.00 H new ATOM 968 N VAL A 64 -9.563 4.754 0.412 1.00 0.00 N ATOM 969 CA VAL A 64 -10.855 4.301 0.911 1.00 0.00 C ATOM 970 C VAL A 64 -11.973 4.641 -0.068 1.00 0.00 C ATOM 971 O VAL A 64 -12.538 5.734 -0.028 1.00 0.00 O ATOM 972 CB VAL A 64 -11.180 4.927 2.280 1.00 0.00 C ATOM 973 CG1 VAL A 64 -10.884 6.419 2.268 1.00 0.00 C ATOM 974 CG2 VAL A 64 -12.631 4.666 2.655 1.00 0.00 C ATOM 0 H VAL A 64 -9.516 5.752 0.209 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.788 3.219 1.021 1.00 0.00 H new ATOM 0 HB VAL A 64 -10.545 4.460 3.033 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -11.120 6.845 3.243 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -9.829 6.579 2.048 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -11.492 6.904 1.504 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -12.843 5.116 3.625 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -13.286 5.104 1.902 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -12.806 3.591 2.707 1.00 0.00 H new