USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=15 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 42 SER OG : rot -92:sc= 1.13 USER MOD Set 1.2: A 46 SER OG : rot 180:sc= -0.317 USER MOD Set 1.3: A 47 ASN : amide:sc= 0.968 K(o=1.8,f=-4.7!) USER MOD Set 2.1: A 32 CYS SG : rot 159:sc= -1.24 USER MOD Set 2.2: A 35 CYS SG : rot -55:sc= -1.7 USER MOD Set 2.3: A 51 HIS :FLIP no HE2:sc= -1.03 F(o=-8.7,f=-6.8) USER MOD Set 2.4: A 56 HIS :FLIP no HD1:sc= -2.86! C(o=-7!,f=-6.8!) 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 -115:sc= 0.584 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -165:sc= -0.0434 (180deg=-0.344) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot -100:sc= 1.13 USER MOD Single : A 44 ASN : amide:sc= -0.14 K(o=-0.14,f=-2.3!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot -150:sc= 0.234! USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN :FLIP amide:sc= -0.901 F(o=-3!,f=-0.9) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N LYS A 9 -4.003 -2.669 1.627 1.00 0.00 N ATOM 78 CA LYS A 9 -3.528 -1.673 0.674 1.00 0.00 C ATOM 79 C LYS A 9 -3.175 -0.368 1.382 1.00 0.00 C ATOM 80 O LYS A 9 -3.545 0.715 0.929 1.00 0.00 O ATOM 81 CB LYS A 9 -4.591 -1.414 -0.396 1.00 0.00 C ATOM 82 CG LYS A 9 -4.723 -2.540 -1.407 1.00 0.00 C ATOM 83 CD LYS A 9 -5.438 -2.078 -2.666 1.00 0.00 C ATOM 84 CE LYS A 9 -6.944 -2.025 -2.464 1.00 0.00 C ATOM 85 NZ LYS A 9 -7.662 -1.695 -3.726 1.00 0.00 N ATOM 0 HA LYS A 9 -2.628 -2.062 0.197 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.554 -1.259 0.090 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.348 -0.491 -0.922 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.733 -2.915 -1.667 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.271 -3.369 -0.960 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.073 -1.091 -2.952 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.204 -2.755 -3.488 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.294 -2.986 -2.088 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.183 -1.280 -1.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.686 -1.669 -3.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.347 -0.766 -4.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.455 -2.420 -4.443 1.00 0.00 H new ATOM 99 N VAL A 10 -2.456 -0.479 2.494 1.00 0.00 N ATOM 100 CA VAL A 10 -2.051 0.692 3.263 1.00 0.00 C ATOM 101 C VAL A 10 -0.545 0.910 3.178 1.00 0.00 C ATOM 102 O VAL A 10 -0.064 2.039 3.277 1.00 0.00 O ATOM 103 CB VAL A 10 -2.458 0.560 4.742 1.00 0.00 C ATOM 104 CG1 VAL A 10 -1.824 -0.676 5.363 1.00 0.00 C ATOM 105 CG2 VAL A 10 -2.070 1.812 5.514 1.00 0.00 C ATOM 0 H VAL A 10 -2.142 -1.368 2.883 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.564 1.550 2.829 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.541 0.448 4.794 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.123 -0.752 6.408 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.155 -1.564 4.825 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.739 -0.598 5.301 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.365 1.702 6.558 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.991 1.956 5.455 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.576 2.676 5.083 1.00 0.00 H new ATOM 115 N TRP A 11 0.196 -0.178 2.996 1.00 0.00 N ATOM 116 CA TRP A 11 1.649 -0.105 2.898 1.00 0.00 C ATOM 117 C TRP A 11 2.072 0.773 1.725 1.00 0.00 C ATOM 118 O TRP A 11 3.026 1.545 1.827 1.00 0.00 O ATOM 119 CB TRP A 11 2.241 -1.507 2.740 1.00 0.00 C ATOM 120 CG TRP A 11 2.160 -2.329 3.991 1.00 0.00 C ATOM 121 CD1 TRP A 11 1.172 -3.209 4.330 1.00 0.00 C ATOM 122 CD2 TRP A 11 3.103 -2.347 5.067 1.00 0.00 C ATOM 123 NE1 TRP A 11 1.444 -3.772 5.554 1.00 0.00 N ATOM 124 CE2 TRP A 11 2.624 -3.261 6.026 1.00 0.00 C ATOM 125 CE3 TRP A 11 4.307 -1.681 5.314 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.307 -3.523 7.211 1.00 0.00 C ATOM 127 CZ3 TRP A 11 4.983 -1.942 6.490 1.00 0.00 C ATOM 128 CH2 TRP A 11 4.483 -2.857 7.426 1.00 0.00 C ATOM 0 H TRP A 11 -0.186 -1.120 2.913 1.00 0.00 H new ATOM 0 HA TRP A 11 2.028 0.341 3.817 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.717 -2.027 1.938 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.284 -1.421 2.437 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.305 -3.430 3.725 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.862 -4.459 6.033 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.702 -0.975 4.598 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.922 -4.227 7.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.913 -1.432 6.692 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.037 -3.040 8.335 1.00 0.00 H new ATOM 139 N LYS A 12 1.357 0.652 0.612 1.00 0.00 N ATOM 140 CA LYS A 12 1.657 1.436 -0.580 1.00 0.00 C ATOM 141 C LYS A 12 2.167 2.824 -0.204 1.00 0.00 C ATOM 142 O LYS A 12 3.197 3.274 -0.706 1.00 0.00 O ATOM 143 CB LYS A 12 0.412 1.560 -1.461 1.00 0.00 C ATOM 144 CG LYS A 12 0.726 1.775 -2.931 1.00 0.00 C ATOM 145 CD LYS A 12 1.031 3.233 -3.229 1.00 0.00 C ATOM 146 CE LYS A 12 1.365 3.444 -4.698 1.00 0.00 C ATOM 147 NZ LYS A 12 1.465 4.890 -5.042 1.00 0.00 N ATOM 0 H LYS A 12 0.565 0.018 0.511 1.00 0.00 H new ATOM 0 HA LYS A 12 2.439 0.919 -1.137 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.189 0.657 -1.355 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.195 2.391 -1.102 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.579 1.159 -3.216 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.120 1.448 -3.536 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.173 3.848 -2.958 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.867 3.564 -2.613 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.308 2.949 -4.931 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.598 2.976 -5.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.694 4.992 -6.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.557 5.358 -4.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.214 5.332 -4.471 1.00 0.00 H new ATOM 161 N TYR A 13 1.440 3.496 0.681 1.00 0.00 N ATOM 162 CA TYR A 13 1.818 4.833 1.123 1.00 0.00 C ATOM 163 C TYR A 13 3.091 4.789 1.964 1.00 0.00 C ATOM 164 O TYR A 13 4.010 5.584 1.762 1.00 0.00 O ATOM 165 CB TYR A 13 0.683 5.467 1.929 1.00 0.00 C ATOM 166 CG TYR A 13 -0.579 5.689 1.126 1.00 0.00 C ATOM 167 CD1 TYR A 13 -0.600 6.580 0.060 1.00 0.00 C ATOM 168 CD2 TYR A 13 -1.750 5.009 1.434 1.00 0.00 C ATOM 169 CE1 TYR A 13 -1.750 6.787 -0.676 1.00 0.00 C ATOM 170 CE2 TYR A 13 -2.905 5.208 0.703 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.900 6.098 -0.351 1.00 0.00 C ATOM 172 OH TYR A 13 -4.049 6.300 -1.081 1.00 0.00 O ATOM 0 H TYR A 13 0.585 3.137 1.107 1.00 0.00 H new ATOM 0 HA TYR A 13 2.009 5.440 0.238 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.453 4.828 2.782 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.022 6.423 2.329 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.299 7.120 -0.198 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.758 4.313 2.259 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.749 7.484 -1.501 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.807 4.670 0.955 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.732 6.709 -0.510 1.00 0.00 H new ATOM 182 N PHE A 14 3.137 3.854 2.907 1.00 0.00 N ATOM 183 CA PHE A 14 4.296 3.705 3.779 1.00 0.00 C ATOM 184 C PHE A 14 5.142 2.506 3.360 1.00 0.00 C ATOM 185 O PHE A 14 4.795 1.360 3.641 1.00 0.00 O ATOM 186 CB PHE A 14 3.849 3.545 5.234 1.00 0.00 C ATOM 187 CG PHE A 14 2.864 4.589 5.676 1.00 0.00 C ATOM 188 CD1 PHE A 14 1.572 4.598 5.176 1.00 0.00 C ATOM 189 CD2 PHE A 14 3.230 5.562 6.593 1.00 0.00 C ATOM 190 CE1 PHE A 14 0.663 5.557 5.581 1.00 0.00 C ATOM 191 CE2 PHE A 14 2.326 6.523 7.002 1.00 0.00 C ATOM 192 CZ PHE A 14 1.041 6.521 6.495 1.00 0.00 C ATOM 0 H PHE A 14 2.385 3.188 3.087 1.00 0.00 H new ATOM 0 HA PHE A 14 4.904 4.605 3.690 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.403 2.559 5.363 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.725 3.586 5.882 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.271 3.846 4.461 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.233 5.569 6.992 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.341 5.553 5.183 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.624 7.275 7.718 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.333 7.272 6.813 1.00 0.00 H new ATOM 202 N GLY A 15 6.254 2.781 2.686 1.00 0.00 N ATOM 203 CA GLY A 15 7.132 1.715 2.238 1.00 0.00 C ATOM 204 C GLY A 15 8.311 1.506 3.168 1.00 0.00 C ATOM 205 O GLY A 15 8.974 2.464 3.567 1.00 0.00 O ATOM 0 H GLY A 15 6.563 3.722 2.442 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.564 0.788 2.163 1.00 0.00 H new ATOM 0 HA3 GLY A 15 7.499 1.946 1.238 1.00 0.00 H new ATOM 435 N ILE A 30 7.693 2.056 11.038 1.00 0.00 N ATOM 436 CA ILE A 30 7.335 2.438 9.678 1.00 0.00 C ATOM 437 C ILE A 30 7.669 3.901 9.411 1.00 0.00 C ATOM 438 O ILE A 30 7.851 4.687 10.341 1.00 0.00 O ATOM 439 CB ILE A 30 5.837 2.207 9.405 1.00 0.00 C ATOM 440 CG1 ILE A 30 5.449 0.767 9.746 1.00 0.00 C ATOM 441 CG2 ILE A 30 5.509 2.520 7.953 1.00 0.00 C ATOM 442 CD1 ILE A 30 6.166 -0.267 8.906 1.00 0.00 C ATOM 0 HA ILE A 30 7.920 1.807 9.009 1.00 0.00 H new ATOM 0 HB ILE A 30 5.260 2.878 10.041 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.664 0.581 10.798 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.374 0.648 9.614 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.447 2.352 7.776 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.752 3.561 7.741 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.093 1.871 7.300 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.842 -1.265 9.202 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.932 -0.107 7.854 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.242 -0.175 9.056 1.00 0.00 H new ATOM 454 N TYR A 31 7.748 4.261 8.135 1.00 0.00 N ATOM 455 CA TYR A 31 8.061 5.631 7.745 1.00 0.00 C ATOM 456 C TYR A 31 7.359 6.000 6.441 1.00 0.00 C ATOM 457 O TYR A 31 7.231 5.175 5.536 1.00 0.00 O ATOM 458 CB TYR A 31 9.573 5.806 7.591 1.00 0.00 C ATOM 459 CG TYR A 31 10.070 5.567 6.183 1.00 0.00 C ATOM 460 CD1 TYR A 31 9.823 6.488 5.172 1.00 0.00 C ATOM 461 CD2 TYR A 31 10.785 4.420 5.864 1.00 0.00 C ATOM 462 CE1 TYR A 31 10.275 6.273 3.885 1.00 0.00 C ATOM 463 CE2 TYR A 31 11.242 4.197 4.579 1.00 0.00 C ATOM 464 CZ TYR A 31 10.984 5.126 3.593 1.00 0.00 C ATOM 465 OH TYR A 31 11.437 4.908 2.312 1.00 0.00 O ATOM 0 H TYR A 31 7.600 3.623 7.353 1.00 0.00 H new ATOM 0 HA TYR A 31 7.703 6.297 8.530 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.846 6.816 7.897 1.00 0.00 H new ATOM 0 HB3 TYR A 31 10.081 5.119 8.268 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.268 7.387 5.397 1.00 0.00 H new ATOM 0 HD2 TYR A 31 10.987 3.690 6.633 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.075 6.999 3.111 1.00 0.00 H new ATOM 0 HE2 TYR A 31 11.798 3.300 4.348 1.00 0.00 H new ATOM 0 HH TYR A 31 11.919 4.055 2.276 1.00 0.00 H new ATOM 475 N CYS A 32 6.908 7.247 6.353 1.00 0.00 N ATOM 476 CA CYS A 32 6.219 7.728 5.161 1.00 0.00 C ATOM 477 C CYS A 32 7.201 8.378 4.191 1.00 0.00 C ATOM 478 O CYS A 32 7.903 9.326 4.543 1.00 0.00 O ATOM 479 CB CYS A 32 5.128 8.729 5.547 1.00 0.00 C ATOM 480 SG CYS A 32 4.269 9.477 4.125 1.00 0.00 S ATOM 0 H CYS A 32 7.007 7.942 7.092 1.00 0.00 H new ATOM 0 HA CYS A 32 5.759 6.872 4.666 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.395 8.226 6.177 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.573 9.522 6.147 1.00 0.00 H new ATOM 0 HG CYS A 32 3.116 9.939 4.508 1.00 0.00 H new ATOM 485 N ARG A 33 7.245 7.861 2.967 1.00 0.00 N ATOM 486 CA ARG A 33 8.141 8.390 1.946 1.00 0.00 C ATOM 487 C ARG A 33 7.576 9.669 1.336 1.00 0.00 C ATOM 488 O ARG A 33 8.325 10.563 0.940 1.00 0.00 O ATOM 489 CB ARG A 33 8.370 7.348 0.849 1.00 0.00 C ATOM 490 CG ARG A 33 7.092 6.894 0.163 1.00 0.00 C ATOM 491 CD ARG A 33 7.280 5.558 -0.538 1.00 0.00 C ATOM 492 NE ARG A 33 8.286 5.630 -1.594 1.00 0.00 N ATOM 493 CZ ARG A 33 8.006 5.934 -2.856 1.00 0.00 C ATOM 494 NH1 ARG A 33 6.757 6.193 -3.217 1.00 0.00 N ATOM 495 NH2 ARG A 33 8.977 5.981 -3.760 1.00 0.00 N ATOM 0 H ARG A 33 6.671 7.077 2.659 1.00 0.00 H new ATOM 0 HA ARG A 33 9.094 8.624 2.421 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.046 7.763 0.101 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.868 6.480 1.282 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.293 6.810 0.899 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.780 7.646 -0.562 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.574 4.804 0.192 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.330 5.235 -0.964 1.00 0.00 H new ATOM 0 HE ARG A 33 9.257 5.436 -1.349 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.009 6.159 -2.525 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.544 6.426 -4.187 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.939 5.783 -3.486 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.761 6.215 -4.729 1.00 0.00 H new ATOM 509 N ILE A 34 6.251 9.749 1.263 1.00 0.00 N ATOM 510 CA ILE A 34 5.587 10.919 0.703 1.00 0.00 C ATOM 511 C ILE A 34 6.123 12.205 1.322 1.00 0.00 C ATOM 512 O ILE A 34 6.573 13.107 0.614 1.00 0.00 O ATOM 513 CB ILE A 34 4.063 10.857 0.916 1.00 0.00 C ATOM 514 CG1 ILE A 34 3.495 9.566 0.321 1.00 0.00 C ATOM 515 CG2 ILE A 34 3.391 12.073 0.296 1.00 0.00 C ATOM 516 CD1 ILE A 34 2.042 9.329 0.668 1.00 0.00 C ATOM 0 H ILE A 34 5.617 9.018 1.585 1.00 0.00 H new ATOM 0 HA ILE A 34 5.797 10.919 -0.367 1.00 0.00 H new ATOM 0 HB ILE A 34 3.860 10.861 1.987 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.601 9.598 -0.763 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.087 8.722 0.674 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.314 12.014 0.455 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.778 12.979 0.762 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.599 12.098 -0.774 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.707 8.397 0.213 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.932 9.265 1.751 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.438 10.155 0.291 1.00 0.00 H new ATOM 528 N CYS A 35 6.074 12.283 2.647 1.00 0.00 N ATOM 529 CA CYS A 35 6.555 13.458 3.363 1.00 0.00 C ATOM 530 C CYS A 35 7.827 13.136 4.143 1.00 0.00 C ATOM 531 O CYS A 35 8.198 13.856 5.070 1.00 0.00 O ATOM 532 CB CYS A 35 5.477 13.977 4.317 1.00 0.00 C ATOM 533 SG CYS A 35 5.155 12.887 5.740 1.00 0.00 S ATOM 0 H CYS A 35 5.706 11.545 3.247 1.00 0.00 H new ATOM 0 HA CYS A 35 6.784 14.231 2.630 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.775 14.959 4.685 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.550 14.113 3.760 1.00 0.00 H new ATOM 0 HG CYS A 35 4.863 11.694 5.315 1.00 0.00 H new ATOM 538 N MET A 36 8.491 12.050 3.760 1.00 0.00 N ATOM 539 CA MET A 36 9.722 11.634 4.422 1.00 0.00 C ATOM 540 C MET A 36 9.598 11.771 5.936 1.00 0.00 C ATOM 541 O MET A 36 10.458 12.364 6.587 1.00 0.00 O ATOM 542 CB MET A 36 10.903 12.464 3.917 1.00 0.00 C ATOM 543 CG MET A 36 12.254 11.814 4.168 1.00 0.00 C ATOM 544 SD MET A 36 12.782 10.760 2.803 1.00 0.00 S ATOM 545 CE MET A 36 12.389 9.139 3.456 1.00 0.00 C ATOM 0 H MET A 36 8.197 11.443 2.995 1.00 0.00 H new ATOM 0 HA MET A 36 9.897 10.585 4.184 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.785 12.636 2.847 1.00 0.00 H new ATOM 0 HB3 MET A 36 10.883 13.441 4.401 1.00 0.00 H new ATOM 0 HG2 MET A 36 13.001 12.590 4.333 1.00 0.00 H new ATOM 0 HG3 MET A 36 12.204 11.221 5.081 1.00 0.00 H new ATOM 0 HE1 MET A 36 12.890 8.376 2.861 1.00 0.00 H new ATOM 0 HE2 MET A 36 12.726 9.072 4.490 1.00 0.00 H new ATOM 0 HE3 MET A 36 11.311 8.982 3.415 1.00 0.00 H new ATOM 555 N ALA A 37 8.523 11.220 6.490 1.00 0.00 N ATOM 556 CA ALA A 37 8.288 11.280 7.927 1.00 0.00 C ATOM 557 C ALA A 37 8.272 9.884 8.539 1.00 0.00 C ATOM 558 O ALA A 37 8.324 8.883 7.825 1.00 0.00 O ATOM 559 CB ALA A 37 6.981 12.002 8.219 1.00 0.00 C ATOM 0 H ALA A 37 7.801 10.727 5.965 1.00 0.00 H new ATOM 0 HA ALA A 37 9.107 11.838 8.381 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.819 12.039 9.296 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.030 13.017 7.824 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.157 11.468 7.746 1.00 0.00 H new ATOM 565 N GLN A 38 8.200 9.825 9.865 1.00 0.00 N ATOM 566 CA GLN A 38 8.178 8.550 10.573 1.00 0.00 C ATOM 567 C GLN A 38 6.859 8.362 11.315 1.00 0.00 C ATOM 568 O GLN A 38 6.312 9.311 11.879 1.00 0.00 O ATOM 569 CB GLN A 38 9.347 8.468 11.556 1.00 0.00 C ATOM 570 CG GLN A 38 9.319 7.226 12.431 1.00 0.00 C ATOM 571 CD GLN A 38 10.700 6.813 12.901 1.00 0.00 C ATOM 572 OE1 GLN A 38 11.503 6.292 12.126 1.00 0.00 O ATOM 573 NE2 GLN A 38 10.985 7.044 14.178 1.00 0.00 N ATOM 0 H GLN A 38 8.156 10.645 10.470 1.00 0.00 H new ATOM 0 HA GLN A 38 8.276 7.752 9.837 1.00 0.00 H new ATOM 0 HB2 GLN A 38 10.283 8.488 10.997 1.00 0.00 H new ATOM 0 HB3 GLN A 38 9.338 9.352 12.194 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.684 7.411 13.298 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.868 6.404 11.875 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.290 7.478 14.785 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.899 6.787 14.551 1.00 0.00 H new ATOM 582 N ILE A 39 6.353 7.134 11.312 1.00 0.00 N ATOM 583 CA ILE A 39 5.099 6.822 11.986 1.00 0.00 C ATOM 584 C ILE A 39 5.250 5.607 12.894 1.00 0.00 C ATOM 585 O ILE A 39 5.854 4.605 12.512 1.00 0.00 O ATOM 586 CB ILE A 39 3.968 6.556 10.975 1.00 0.00 C ATOM 587 CG1 ILE A 39 3.735 7.790 10.100 1.00 0.00 C ATOM 588 CG2 ILE A 39 2.689 6.167 11.702 1.00 0.00 C ATOM 589 CD1 ILE A 39 4.723 7.918 8.962 1.00 0.00 C ATOM 0 H ILE A 39 6.793 6.338 10.850 1.00 0.00 H new ATOM 0 HA ILE A 39 4.840 7.692 12.589 1.00 0.00 H new ATOM 0 HB ILE A 39 4.264 5.728 10.331 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.725 7.750 9.691 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.792 8.683 10.722 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.899 5.982 10.974 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.863 5.263 12.286 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.388 6.976 12.367 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.498 8.814 8.384 1.00 0.00 H new ATOM 0 HD12 ILE A 39 5.734 7.989 9.364 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.650 7.042 8.317 1.00 0.00 H new ATOM 601 N ALA A 40 4.696 5.702 14.098 1.00 0.00 N ATOM 602 CA ALA A 40 4.766 4.609 15.060 1.00 0.00 C ATOM 603 C ALA A 40 3.879 3.445 14.633 1.00 0.00 C ATOM 604 O ALA A 40 2.733 3.641 14.227 1.00 0.00 O ATOM 605 CB ALA A 40 4.368 5.099 16.445 1.00 0.00 C ATOM 0 H ALA A 40 4.194 6.525 14.431 1.00 0.00 H new ATOM 0 HA ALA A 40 5.796 4.253 15.095 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.425 4.273 17.154 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.046 5.893 16.759 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.348 5.483 16.416 1.00 0.00 H new ATOM 611 N TYR A 41 4.415 2.233 14.727 1.00 0.00 N ATOM 612 CA TYR A 41 3.673 1.037 14.347 1.00 0.00 C ATOM 613 C TYR A 41 3.233 0.254 15.580 1.00 0.00 C ATOM 614 O TYR A 41 4.062 -0.215 16.359 1.00 0.00 O ATOM 615 CB TYR A 41 4.527 0.147 13.442 1.00 0.00 C ATOM 616 CG TYR A 41 3.753 -0.981 12.799 1.00 0.00 C ATOM 617 CD1 TYR A 41 2.724 -0.721 11.902 1.00 0.00 C ATOM 618 CD2 TYR A 41 4.051 -2.307 13.088 1.00 0.00 C ATOM 619 CE1 TYR A 41 2.014 -1.749 11.312 1.00 0.00 C ATOM 620 CE2 TYR A 41 3.347 -3.341 12.501 1.00 0.00 C ATOM 621 CZ TYR A 41 2.330 -3.057 11.614 1.00 0.00 C ATOM 622 OH TYR A 41 1.626 -4.085 11.029 1.00 0.00 O ATOM 0 H TYR A 41 5.361 2.053 15.063 1.00 0.00 H new ATOM 0 HA TYR A 41 2.783 1.351 13.801 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.975 0.761 12.661 1.00 0.00 H new ATOM 0 HB3 TYR A 41 5.346 -0.272 14.027 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.475 0.302 11.662 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.846 -2.533 13.783 1.00 0.00 H new ATOM 0 HE1 TYR A 41 1.216 -1.529 10.618 1.00 0.00 H new ATOM 0 HE2 TYR A 41 3.592 -4.366 12.736 1.00 0.00 H new ATOM 0 HH TYR A 41 0.950 -4.417 11.656 1.00 0.00 H new ATOM 632 N SER A 42 1.922 0.118 15.750 1.00 0.00 N ATOM 633 CA SER A 42 1.370 -0.605 16.890 1.00 0.00 C ATOM 634 C SER A 42 0.655 -1.873 16.434 1.00 0.00 C ATOM 635 O SER A 42 -0.573 -1.919 16.374 1.00 0.00 O ATOM 636 CB SER A 42 0.401 0.289 17.667 1.00 0.00 C ATOM 637 OG SER A 42 -0.682 0.699 16.850 1.00 0.00 O ATOM 0 H SER A 42 1.222 0.499 15.113 1.00 0.00 H new ATOM 0 HA SER A 42 2.195 -0.889 17.543 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.022 -0.249 18.536 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.930 1.165 18.041 1.00 0.00 H new ATOM 0 HG SER A 42 -0.464 1.553 16.422 1.00 0.00 H new ATOM 643 N GLY A 43 1.434 -2.902 16.113 1.00 0.00 N ATOM 644 CA GLY A 43 0.859 -4.157 15.667 1.00 0.00 C ATOM 645 C GLY A 43 0.088 -4.013 14.369 1.00 0.00 C ATOM 646 O GLY A 43 0.604 -4.321 13.296 1.00 0.00 O ATOM 0 H GLY A 43 2.453 -2.888 16.154 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.654 -4.891 15.534 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.195 -4.544 16.440 1.00 0.00 H new ATOM 650 N ASN A 44 -1.152 -3.544 14.468 1.00 0.00 N ATOM 651 CA ASN A 44 -1.996 -3.362 13.293 1.00 0.00 C ATOM 652 C ASN A 44 -1.684 -2.040 12.599 1.00 0.00 C ATOM 653 O ASN A 44 -0.977 -1.191 13.143 1.00 0.00 O ATOM 654 CB ASN A 44 -3.473 -3.407 13.688 1.00 0.00 C ATOM 655 CG ASN A 44 -3.797 -4.590 14.580 1.00 0.00 C ATOM 656 OD1 ASN A 44 -3.347 -4.662 15.723 1.00 0.00 O ATOM 657 ND2 ASN A 44 -4.583 -5.526 14.059 1.00 0.00 N ATOM 0 H ASN A 44 -1.594 -3.283 15.349 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.788 -4.175 12.598 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -3.737 -2.484 14.204 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -4.086 -3.456 12.788 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -4.836 -6.345 14.612 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.934 -5.425 13.106 1.00 0.00 H new ATOM 664 N THR A 45 -2.215 -1.871 11.392 1.00 0.00 N ATOM 665 CA THR A 45 -1.994 -0.654 10.622 1.00 0.00 C ATOM 666 C THR A 45 -2.926 0.463 11.079 1.00 0.00 C ATOM 667 O THR A 45 -3.480 1.195 10.260 1.00 0.00 O ATOM 668 CB THR A 45 -2.202 -0.896 9.115 1.00 0.00 C ATOM 669 OG1 THR A 45 -3.496 -1.464 8.884 1.00 0.00 O ATOM 670 CG2 THR A 45 -1.129 -1.823 8.563 1.00 0.00 C ATOM 0 H THR A 45 -2.802 -2.563 10.926 1.00 0.00 H new ATOM 0 HA THR A 45 -0.960 -0.355 10.795 1.00 0.00 H new ATOM 0 HB THR A 45 -2.130 0.063 8.602 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.621 -1.613 7.924 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.296 -1.979 7.497 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.147 -1.374 8.714 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.174 -2.781 9.082 1.00 0.00 H new ATOM 678 N SER A 46 -3.093 0.588 12.392 1.00 0.00 N ATOM 679 CA SER A 46 -3.960 1.614 12.958 1.00 0.00 C ATOM 680 C SER A 46 -3.368 3.004 12.745 1.00 0.00 C ATOM 681 O SER A 46 -4.003 3.877 12.156 1.00 0.00 O ATOM 682 CB SER A 46 -4.177 1.362 14.451 1.00 0.00 C ATOM 683 OG SER A 46 -2.950 1.407 15.159 1.00 0.00 O ATOM 0 H SER A 46 -2.639 -0.009 13.083 1.00 0.00 H new ATOM 0 HA SER A 46 -4.921 1.566 12.446 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.861 2.109 14.854 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.648 0.389 14.594 1.00 0.00 H new ATOM 0 HG SER A 46 -3.116 1.245 16.111 1.00 0.00 H new ATOM 689 N ASN A 47 -2.147 3.200 13.231 1.00 0.00 N ATOM 690 CA ASN A 47 -1.467 4.484 13.095 1.00 0.00 C ATOM 691 C ASN A 47 -1.198 4.804 11.628 1.00 0.00 C ATOM 692 O ASN A 47 -1.268 5.961 11.211 1.00 0.00 O ATOM 693 CB ASN A 47 -0.152 4.473 13.877 1.00 0.00 C ATOM 694 CG ASN A 47 -0.351 4.125 15.339 1.00 0.00 C ATOM 695 OD1 ASN A 47 -0.844 3.046 15.670 1.00 0.00 O ATOM 696 ND2 ASN A 47 0.032 5.039 16.223 1.00 0.00 N ATOM 0 H ASN A 47 -1.608 2.487 13.722 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.118 5.257 13.503 1.00 0.00 H new ATOM 0 HB2 ASN A 47 0.530 3.753 13.425 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.321 5.452 13.801 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -0.078 4.860 17.221 1.00 0.00 H new ATOM 0 HD22 ASN A 47 0.436 5.920 15.904 1.00 0.00 H new ATOM 703 N LEU A 48 -0.890 3.773 10.850 1.00 0.00 N ATOM 704 CA LEU A 48 -0.610 3.943 9.429 1.00 0.00 C ATOM 705 C LEU A 48 -1.622 4.885 8.784 1.00 0.00 C ATOM 706 O LEU A 48 -1.266 5.959 8.301 1.00 0.00 O ATOM 707 CB LEU A 48 -0.632 2.589 8.718 1.00 0.00 C ATOM 708 CG LEU A 48 0.713 1.871 8.600 1.00 0.00 C ATOM 709 CD1 LEU A 48 1.734 2.761 7.908 1.00 0.00 C ATOM 710 CD2 LEU A 48 1.215 1.449 9.974 1.00 0.00 C ATOM 0 H LEU A 48 -0.828 2.810 11.179 1.00 0.00 H new ATOM 0 HA LEU A 48 0.383 4.382 9.330 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.325 1.935 9.247 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.033 2.734 7.715 1.00 0.00 H new ATOM 0 HG LEU A 48 0.573 0.975 7.995 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.685 2.234 7.833 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.379 3.013 6.909 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.871 3.675 8.486 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.173 0.940 9.871 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.339 2.331 10.603 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.493 0.774 10.434 1.00 0.00 H new ATOM 722 N SER A 49 -2.887 4.474 8.781 1.00 0.00 N ATOM 723 CA SER A 49 -3.951 5.280 8.194 1.00 0.00 C ATOM 724 C SER A 49 -4.052 6.635 8.888 1.00 0.00 C ATOM 725 O SER A 49 -4.229 7.666 8.238 1.00 0.00 O ATOM 726 CB SER A 49 -5.289 4.544 8.290 1.00 0.00 C ATOM 727 OG SER A 49 -5.508 3.733 7.149 1.00 0.00 O ATOM 0 H SER A 49 -3.199 3.588 9.178 1.00 0.00 H new ATOM 0 HA SER A 49 -3.710 5.446 7.144 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.304 3.926 9.188 1.00 0.00 H new ATOM 0 HB3 SER A 49 -6.099 5.267 8.387 1.00 0.00 H new ATOM 0 HG SER A 49 -6.470 3.661 6.979 1.00 0.00 H new ATOM 733 N TYR A 50 -3.937 6.625 10.211 1.00 0.00 N ATOM 734 CA TYR A 50 -4.017 7.852 10.995 1.00 0.00 C ATOM 735 C TYR A 50 -3.104 8.928 10.417 1.00 0.00 C ATOM 736 O TYR A 50 -3.540 10.045 10.138 1.00 0.00 O ATOM 737 CB TYR A 50 -3.642 7.576 12.452 1.00 0.00 C ATOM 738 CG TYR A 50 -3.016 8.763 13.150 1.00 0.00 C ATOM 739 CD1 TYR A 50 -3.743 9.926 13.373 1.00 0.00 C ATOM 740 CD2 TYR A 50 -1.698 8.719 13.589 1.00 0.00 C ATOM 741 CE1 TYR A 50 -3.175 11.012 14.010 1.00 0.00 C ATOM 742 CE2 TYR A 50 -1.123 9.800 14.228 1.00 0.00 C ATOM 743 CZ TYR A 50 -1.865 10.944 14.436 1.00 0.00 C ATOM 744 OH TYR A 50 -1.296 12.024 15.072 1.00 0.00 O ATOM 0 H TYR A 50 -3.788 5.781 10.764 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.044 8.214 10.954 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.536 7.274 12.998 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.948 6.736 12.487 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -4.770 9.982 13.043 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -1.114 7.825 13.428 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -3.753 11.909 14.174 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -0.098 9.750 14.563 1.00 0.00 H new ATOM 0 HH TYR A 50 -0.369 11.813 15.309 1.00 0.00 H new ATOM 754 N HIS A 51 -1.832 8.583 10.240 1.00 0.00 N ATOM 755 CA HIS A 51 -0.855 9.519 9.694 1.00 0.00 C ATOM 756 C HIS A 51 -1.412 10.230 8.464 1.00 0.00 C ATOM 757 O HIS A 51 -1.207 11.431 8.283 1.00 0.00 O ATOM 758 CB HIS A 51 0.437 8.786 9.332 1.00 0.00 C ATOM 759 CG HIS A 51 1.430 9.644 8.611 1.00 0.00 C ATOM 760 ND1 HIS A 51 1.850 9.622 7.324 1.00 0.00 N flip ATOM 761 CD2 HIS A 51 2.120 10.671 9.220 1.00 0.00 C flip ATOM 762 CE1 HIS A 51 2.775 10.627 7.180 1.00 0.00 C flip ATOM 763 NE2 HIS A 51 2.919 11.245 8.338 1.00 0.00 N flip ATOM 0 H HIS A 51 -1.454 7.663 10.467 1.00 0.00 H new ATOM 0 HA HIS A 51 -0.639 10.267 10.457 1.00 0.00 H new ATOM 0 HB2 HIS A 51 0.895 8.402 10.244 1.00 0.00 H new ATOM 0 HB3 HIS A 51 0.194 7.924 8.710 1.00 0.00 H new ATOM 0 HD1 HIS A 51 1.538 8.979 6.597 1.00 0.00 H new ATOM 0 HD2 HIS A 51 2.023 10.961 10.256 1.00 0.00 H new ATOM 0 HE1 HIS A 51 3.299 10.872 6.268 1.00 0.00 H new ATOM 771 N LEU A 52 -2.116 9.481 7.622 1.00 0.00 N ATOM 772 CA LEU A 52 -2.702 10.040 6.409 1.00 0.00 C ATOM 773 C LEU A 52 -3.922 10.895 6.737 1.00 0.00 C ATOM 774 O LEU A 52 -3.963 12.083 6.417 1.00 0.00 O ATOM 775 CB LEU A 52 -3.096 8.918 5.446 1.00 0.00 C ATOM 776 CG LEU A 52 -2.013 7.883 5.143 1.00 0.00 C ATOM 777 CD1 LEU A 52 -2.634 6.596 4.622 1.00 0.00 C ATOM 778 CD2 LEU A 52 -1.011 8.437 4.141 1.00 0.00 C ATOM 0 H LEU A 52 -2.295 8.486 7.757 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.954 10.674 5.933 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -3.961 8.399 5.859 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.413 9.368 4.505 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.484 7.658 6.069 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.847 5.871 4.412 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.311 6.189 5.373 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.189 6.804 3.707 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.247 7.686 3.937 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.526 8.692 3.215 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.541 9.330 4.552 1.00 0.00 H new ATOM 790 N GLU A 53 -4.912 10.283 7.379 1.00 0.00 N ATOM 791 CA GLU A 53 -6.132 10.990 7.751 1.00 0.00 C ATOM 792 C GLU A 53 -5.808 12.257 8.537 1.00 0.00 C ATOM 793 O GLU A 53 -6.620 13.180 8.612 1.00 0.00 O ATOM 794 CB GLU A 53 -7.042 10.081 8.580 1.00 0.00 C ATOM 795 CG GLU A 53 -8.472 10.584 8.686 1.00 0.00 C ATOM 796 CD GLU A 53 -8.626 11.693 9.709 1.00 0.00 C ATOM 797 OE1 GLU A 53 -8.182 11.504 10.860 1.00 0.00 O ATOM 798 OE2 GLU A 53 -9.191 12.750 9.357 1.00 0.00 O ATOM 0 H GLU A 53 -4.893 9.300 7.652 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.651 11.274 6.835 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.048 9.085 8.137 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.626 9.981 9.582 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.799 10.946 7.711 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.126 9.754 8.954 1.00 0.00 H new ATOM 805 N LYS A 54 -4.617 12.294 9.124 1.00 0.00 N ATOM 806 CA LYS A 54 -4.183 13.446 9.904 1.00 0.00 C ATOM 807 C LYS A 54 -3.339 14.392 9.056 1.00 0.00 C ATOM 808 O LYS A 54 -3.488 15.611 9.134 1.00 0.00 O ATOM 809 CB LYS A 54 -3.382 12.989 11.126 1.00 0.00 C ATOM 810 CG LYS A 54 -2.505 14.077 11.720 1.00 0.00 C ATOM 811 CD LYS A 54 -3.333 15.145 12.414 1.00 0.00 C ATOM 812 CE LYS A 54 -3.557 14.811 13.881 1.00 0.00 C ATOM 813 NZ LYS A 54 -3.716 16.037 14.711 1.00 0.00 N ATOM 0 H LYS A 54 -3.934 11.538 9.074 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.072 13.981 10.238 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -4.073 12.633 11.890 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.756 12.143 10.844 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.809 13.635 12.433 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -1.907 14.534 10.932 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.829 16.108 12.332 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.295 15.245 11.911 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.446 14.188 13.980 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -2.715 14.227 14.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.867 15.767 15.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -2.858 16.620 14.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.535 16.582 14.372 1.00 0.00 H new ATOM 827 N ASN A 55 -2.454 13.822 8.244 1.00 0.00 N ATOM 828 CA ASN A 55 -1.588 14.615 7.380 1.00 0.00 C ATOM 829 C ASN A 55 -2.096 14.603 5.941 1.00 0.00 C ATOM 830 O ASN A 55 -2.401 15.651 5.371 1.00 0.00 O ATOM 831 CB ASN A 55 -0.155 14.081 7.431 1.00 0.00 C ATOM 832 CG ASN A 55 0.479 14.256 8.797 1.00 0.00 C ATOM 833 OD1 ASN A 55 -0.127 13.651 9.812 1.00 0.00 O flip ATOM 834 ND2 ASN A 55 1.502 14.926 8.938 1.00 0.00 N flip ATOM 0 H ASN A 55 -2.318 12.814 8.167 1.00 0.00 H new ATOM 0 HA ASN A 55 -1.599 15.643 7.742 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.155 13.024 7.166 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.449 14.597 6.684 1.00 0.00 H new ATOM 0 HD21 ASN A 55 1.934 15.373 8.130 1.00 0.00 H new ATOM 0 HD22 ASN A 55 1.918 15.034 9.863 1.00 0.00 H new ATOM 841 N HIS A 56 -2.185 13.411 5.361 1.00 0.00 N ATOM 842 CA HIS A 56 -2.657 13.262 3.989 1.00 0.00 C ATOM 843 C HIS A 56 -4.105 12.780 3.962 1.00 0.00 C ATOM 844 O HIS A 56 -4.390 11.588 4.075 1.00 0.00 O ATOM 845 CB HIS A 56 -1.767 12.281 3.224 1.00 0.00 C ATOM 846 CG HIS A 56 -0.304 12.572 3.357 1.00 0.00 C ATOM 847 ND1 HIS A 56 0.655 11.968 4.097 1.00 0.00 N flip ATOM 848 CD2 HIS A 56 0.325 13.595 2.679 1.00 0.00 C flip ATOM 849 CE1 HIS A 56 1.834 12.629 3.854 1.00 0.00 C flip ATOM 850 NE2 HIS A 56 1.607 13.606 2.995 1.00 0.00 N flip ATOM 0 H HIS A 56 -1.937 12.534 5.819 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.608 14.238 3.506 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -1.962 11.270 3.583 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -2.039 12.303 2.169 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -0.156 14.280 1.996 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.791 12.389 4.294 1.00 0.00 H new ATOM 0 HE2 HIS A 56 2.304 14.259 2.636 1.00 0.00 H new ATOM 858 N PRO A 57 -5.042 13.728 3.810 1.00 0.00 N ATOM 859 CA PRO A 57 -6.475 13.424 3.766 1.00 0.00 C ATOM 860 C PRO A 57 -6.873 12.689 2.490 1.00 0.00 C ATOM 861 O PRO A 57 -7.664 11.747 2.527 1.00 0.00 O ATOM 862 CB PRO A 57 -7.132 14.806 3.814 1.00 0.00 C ATOM 863 CG PRO A 57 -6.106 15.733 3.259 1.00 0.00 C ATOM 864 CD PRO A 57 -4.774 15.169 3.670 1.00 0.00 C ATOM 0 HA PRO A 57 -6.777 12.765 4.580 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -8.048 14.830 3.223 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.403 15.080 4.834 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.184 15.798 2.174 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.240 16.742 3.649 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.007 15.364 2.921 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -4.424 15.605 4.606 1.00 0.00 H new ATOM 872 N GLU A 58 -6.318 13.125 1.364 1.00 0.00 N ATOM 873 CA GLU A 58 -6.616 12.507 0.077 1.00 0.00 C ATOM 874 C GLU A 58 -6.083 11.078 0.024 1.00 0.00 C ATOM 875 O GLU A 58 -6.708 10.195 -0.562 1.00 0.00 O ATOM 876 CB GLU A 58 -6.011 13.332 -1.062 1.00 0.00 C ATOM 877 CG GLU A 58 -4.492 13.300 -1.096 1.00 0.00 C ATOM 878 CD GLU A 58 -3.866 14.262 -0.104 1.00 0.00 C ATOM 879 OE1 GLU A 58 -4.470 15.323 0.156 1.00 0.00 O ATOM 880 OE2 GLU A 58 -2.772 13.951 0.412 1.00 0.00 O ATOM 0 H GLU A 58 -5.660 13.903 1.317 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.699 12.477 -0.041 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -6.395 12.961 -2.012 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.342 14.366 -0.966 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.149 12.288 -0.881 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.149 13.546 -2.101 1.00 0.00 H new ATOM 887 N GLU A 59 -4.925 10.861 0.639 1.00 0.00 N ATOM 888 CA GLU A 59 -4.308 9.540 0.660 1.00 0.00 C ATOM 889 C GLU A 59 -5.094 8.587 1.557 1.00 0.00 C ATOM 890 O GLU A 59 -5.146 7.382 1.306 1.00 0.00 O ATOM 891 CB GLU A 59 -2.860 9.636 1.144 1.00 0.00 C ATOM 892 CG GLU A 59 -1.924 10.283 0.137 1.00 0.00 C ATOM 893 CD GLU A 59 -0.725 10.939 0.794 1.00 0.00 C ATOM 894 OE1 GLU A 59 -0.288 10.450 1.856 1.00 0.00 O ATOM 895 OE2 GLU A 59 -0.223 11.942 0.244 1.00 0.00 O ATOM 0 H GLU A 59 -4.396 11.582 1.129 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.318 9.146 -0.356 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.833 10.207 2.072 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.496 8.635 1.375 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -1.579 9.528 -0.570 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -2.473 11.030 -0.437 1.00 0.00 H new ATOM 902 N PHE A 60 -5.702 9.135 2.603 1.00 0.00 N ATOM 903 CA PHE A 60 -6.483 8.335 3.539 1.00 0.00 C ATOM 904 C PHE A 60 -7.819 7.929 2.924 1.00 0.00 C ATOM 905 O PHE A 60 -8.174 6.749 2.906 1.00 0.00 O ATOM 906 CB PHE A 60 -6.721 9.114 4.834 1.00 0.00 C ATOM 907 CG PHE A 60 -7.813 8.536 5.689 1.00 0.00 C ATOM 908 CD1 PHE A 60 -7.559 7.462 6.526 1.00 0.00 C ATOM 909 CD2 PHE A 60 -9.091 9.068 5.657 1.00 0.00 C ATOM 910 CE1 PHE A 60 -8.562 6.928 7.314 1.00 0.00 C ATOM 911 CE2 PHE A 60 -10.098 8.539 6.442 1.00 0.00 C ATOM 912 CZ PHE A 60 -9.833 7.468 7.272 1.00 0.00 C ATOM 0 H PHE A 60 -5.669 10.130 2.824 1.00 0.00 H new ATOM 0 HA PHE A 60 -5.917 7.431 3.766 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -5.795 9.139 5.409 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -6.971 10.146 4.587 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.567 7.037 6.564 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.304 9.907 5.011 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -8.352 6.090 7.962 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -11.091 8.963 6.406 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.618 7.053 7.887 1.00 0.00 H new ATOM 922 N CYS A 61 -8.556 8.913 2.422 1.00 0.00 N ATOM 923 CA CYS A 61 -9.854 8.660 1.807 1.00 0.00 C ATOM 924 C CYS A 61 -9.767 7.511 0.807 1.00 0.00 C ATOM 925 O CYS A 61 -10.421 6.481 0.973 1.00 0.00 O ATOM 926 CB CYS A 61 -10.366 9.921 1.109 1.00 0.00 C ATOM 927 SG CYS A 61 -12.137 9.895 0.744 1.00 0.00 S ATOM 0 H CYS A 61 -8.277 9.894 2.429 1.00 0.00 H new ATOM 0 HA CYS A 61 -10.553 8.380 2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -10.148 10.785 1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.816 10.057 0.178 1.00 0.00 H new ATOM 0 HG CYS A 61 -12.475 11.004 0.156 1.00 0.00 H new ATOM 933 N GLU A 62 -8.957 7.696 -0.230 1.00 0.00 N ATOM 934 CA GLU A 62 -8.787 6.675 -1.257 1.00 0.00 C ATOM 935 C GLU A 62 -8.620 5.294 -0.630 1.00 0.00 C ATOM 936 O GLU A 62 -9.158 4.304 -1.127 1.00 0.00 O ATOM 937 CB GLU A 62 -7.575 6.998 -2.134 1.00 0.00 C ATOM 938 CG GLU A 62 -7.767 8.227 -3.007 1.00 0.00 C ATOM 939 CD GLU A 62 -9.024 8.153 -3.851 1.00 0.00 C ATOM 940 OE1 GLU A 62 -8.986 7.500 -4.915 1.00 0.00 O ATOM 941 OE2 GLU A 62 -10.046 8.748 -3.448 1.00 0.00 O ATOM 0 H GLU A 62 -8.409 8.543 -0.381 1.00 0.00 H new ATOM 0 HA GLU A 62 -9.684 6.668 -1.877 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -6.705 7.148 -1.495 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.359 6.140 -2.771 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -7.810 9.114 -2.375 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -6.902 8.343 -3.660 1.00 0.00 H new ATOM 948 N PHE A 63 -7.870 5.235 0.466 1.00 0.00 N ATOM 949 CA PHE A 63 -7.630 3.976 1.161 1.00 0.00 C ATOM 950 C PHE A 63 -8.918 3.444 1.783 1.00 0.00 C ATOM 951 O PHE A 63 -9.326 2.313 1.522 1.00 0.00 O ATOM 952 CB PHE A 63 -6.566 4.163 2.245 1.00 0.00 C ATOM 953 CG PHE A 63 -6.613 3.114 3.319 1.00 0.00 C ATOM 954 CD1 PHE A 63 -6.060 1.861 3.107 1.00 0.00 C ATOM 955 CD2 PHE A 63 -7.212 3.380 4.540 1.00 0.00 C ATOM 956 CE1 PHE A 63 -6.103 0.894 4.094 1.00 0.00 C ATOM 957 CE2 PHE A 63 -7.258 2.417 5.530 1.00 0.00 C ATOM 958 CZ PHE A 63 -6.702 1.173 5.307 1.00 0.00 C ATOM 0 H PHE A 63 -7.418 6.044 0.892 1.00 0.00 H new ATOM 0 HA PHE A 63 -7.272 3.249 0.432 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.580 4.152 1.781 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.693 5.145 2.701 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -5.590 1.638 2.160 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -7.648 4.352 4.720 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -5.669 -0.079 3.917 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -7.728 2.637 6.477 1.00 0.00 H new ATOM 0 HZ PHE A 63 -6.735 0.419 6.080 1.00 0.00 H new ATOM 968 N VAL A 64 -9.553 4.269 2.610 1.00 0.00 N ATOM 969 CA VAL A 64 -10.795 3.884 3.269 1.00 0.00 C ATOM 970 C VAL A 64 -11.925 3.716 2.260 1.00 0.00 C ATOM 971 O VAL A 64 -12.467 2.623 2.094 1.00 0.00 O ATOM 972 CB VAL A 64 -11.215 4.923 4.326 1.00 0.00 C ATOM 973 CG1 VAL A 64 -12.553 4.545 4.944 1.00 0.00 C ATOM 974 CG2 VAL A 64 -10.143 5.057 5.397 1.00 0.00 C ATOM 0 H VAL A 64 -9.227 5.208 2.839 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.608 2.930 3.762 1.00 0.00 H new ATOM 0 HB VAL A 64 -11.328 5.890 3.835 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -12.834 5.290 5.688 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -13.315 4.505 4.166 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -12.470 3.569 5.421 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -10.457 5.795 6.135 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -9.995 4.094 5.886 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -9.208 5.378 4.938 1.00 0.00 H new