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 161:sc= 0.152 USER MOD Set 1.2: A 35 CYS SG : rot -62:sc= -3.15! USER MOD Set 1.3: A 51 HIS : no HE2:sc= -7.65! C(o=-15!,f=-11!) USER MOD Set 1.4: A 55 ASN : amide:sc= -4.04 K(o=-15,f=-8.9) USER MOD Set 1.5: A 56 HIS : no HD1:sc= -0.0457 K(o=-15,f=-8.9) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -132:sc= -0.483 (180deg=-1.79!) USER MOD Single : A 13 TYR OH : rot 150:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.0574 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.105 K(o=-0.11,f=-1.6!) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -4:sc= 1.08 USER MOD Single : A 44 ASN : amide:sc= -0.342 K(o=-0.34,f=-5.9!) USER MOD Single : A 45 THR OG1 : rot 180:sc=-0.00633 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -0.595 K(o=-0.59,f=-3.4!) USER MOD Single : A 49 SER OG : rot 180:sc= -0.0393 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 146:sc= -0.162 (180deg=-1.27) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N LYS A 9 -3.416 -2.691 0.887 1.00 0.00 N ATOM 78 CA LYS A 9 -3.245 -1.408 0.215 1.00 0.00 C ATOM 79 C LYS A 9 -2.559 -0.401 1.133 1.00 0.00 C ATOM 80 O LYS A 9 -1.665 0.332 0.709 1.00 0.00 O ATOM 81 CB LYS A 9 -4.600 -0.862 -0.238 1.00 0.00 C ATOM 82 CG LYS A 9 -4.513 0.496 -0.913 1.00 0.00 C ATOM 83 CD LYS A 9 -3.888 0.393 -2.294 1.00 0.00 C ATOM 84 CE LYS A 9 -4.178 1.630 -3.131 1.00 0.00 C ATOM 85 NZ LYS A 9 -5.474 1.517 -3.856 1.00 0.00 N ATOM 0 HA LYS A 9 -2.613 -1.565 -0.659 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.057 -1.572 -0.927 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.260 -0.787 0.626 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.511 0.927 -0.995 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.923 1.173 -0.295 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.810 0.262 -2.198 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.272 -0.491 -2.803 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.198 2.509 -2.486 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.372 1.780 -3.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.636 2.379 -4.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.446 0.693 -4.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.247 1.399 -3.170 1.00 0.00 H new ATOM 99 N VAL A 10 -2.983 -0.371 2.393 1.00 0.00 N ATOM 100 CA VAL A 10 -2.408 0.544 3.371 1.00 0.00 C ATOM 101 C VAL A 10 -0.884 0.509 3.328 1.00 0.00 C ATOM 102 O VAL A 10 -0.219 1.458 3.743 1.00 0.00 O ATOM 103 CB VAL A 10 -2.878 0.208 4.798 1.00 0.00 C ATOM 104 CG1 VAL A 10 -2.294 -1.120 5.255 1.00 0.00 C ATOM 105 CG2 VAL A 10 -2.501 1.324 5.760 1.00 0.00 C ATOM 0 H VAL A 10 -3.723 -0.970 2.760 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.753 1.544 3.109 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.964 0.117 4.791 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.638 -1.340 6.266 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.620 -1.912 4.581 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.206 -1.061 5.247 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.841 1.069 6.764 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.418 1.450 5.765 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.973 2.254 5.442 1.00 0.00 H new ATOM 115 N TRP A 11 -0.338 -0.592 2.823 1.00 0.00 N ATOM 116 CA TRP A 11 1.108 -0.751 2.726 1.00 0.00 C ATOM 117 C TRP A 11 1.612 -0.320 1.352 1.00 0.00 C ATOM 118 O TRP A 11 2.565 -0.891 0.822 1.00 0.00 O ATOM 119 CB TRP A 11 1.501 -2.205 2.994 1.00 0.00 C ATOM 120 CG TRP A 11 1.254 -2.635 4.408 1.00 0.00 C ATOM 121 CD1 TRP A 11 0.470 -3.674 4.823 1.00 0.00 C ATOM 122 CD2 TRP A 11 1.793 -2.038 5.592 1.00 0.00 C ATOM 123 NE1 TRP A 11 0.489 -3.757 6.195 1.00 0.00 N ATOM 124 CE2 TRP A 11 1.294 -2.766 6.690 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.650 -0.960 5.832 1.00 0.00 C ATOM 126 CZ2 TRP A 11 1.623 -2.448 8.005 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.975 -0.647 7.138 1.00 0.00 C ATOM 128 CH2 TRP A 11 2.464 -1.388 8.211 1.00 0.00 C ATOM 0 H TRP A 11 -0.874 -1.387 2.475 1.00 0.00 H new ATOM 0 HA TRP A 11 1.570 -0.112 3.479 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.942 -2.855 2.321 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.557 -2.337 2.761 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.083 -4.333 4.170 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.015 -4.445 6.754 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.051 -0.383 5.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.228 -3.018 8.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.635 0.185 7.335 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.739 -1.118 9.220 1.00 0.00 H new ATOM 139 N LYS A 12 0.966 0.690 0.780 1.00 0.00 N ATOM 140 CA LYS A 12 1.349 1.199 -0.532 1.00 0.00 C ATOM 141 C LYS A 12 2.026 2.560 -0.411 1.00 0.00 C ATOM 142 O LYS A 12 2.935 2.882 -1.176 1.00 0.00 O ATOM 143 CB LYS A 12 0.120 1.307 -1.438 1.00 0.00 C ATOM 144 CG LYS A 12 0.369 2.104 -2.707 1.00 0.00 C ATOM 145 CD LYS A 12 0.899 1.222 -3.824 1.00 0.00 C ATOM 146 CE LYS A 12 -0.228 0.500 -4.546 1.00 0.00 C ATOM 147 NZ LYS A 12 -0.530 -0.819 -3.925 1.00 0.00 N ATOM 0 H LYS A 12 0.174 1.173 1.205 1.00 0.00 H new ATOM 0 HA LYS A 12 2.058 0.499 -0.973 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.212 0.304 -1.708 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.693 1.772 -0.880 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.558 2.580 -3.027 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.083 2.902 -2.502 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.458 1.830 -4.535 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.596 0.492 -3.413 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.124 1.121 -4.533 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.045 0.355 -5.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.585 -1.547 -4.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.223 -1.066 -3.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.439 -0.766 -3.423 1.00 0.00 H new ATOM 161 N TYR A 13 1.580 3.354 0.556 1.00 0.00 N ATOM 162 CA TYR A 13 2.143 4.681 0.776 1.00 0.00 C ATOM 163 C TYR A 13 3.412 4.601 1.619 1.00 0.00 C ATOM 164 O TYR A 13 4.400 5.281 1.341 1.00 0.00 O ATOM 165 CB TYR A 13 1.118 5.585 1.463 1.00 0.00 C ATOM 166 CG TYR A 13 -0.252 5.542 0.824 1.00 0.00 C ATOM 167 CD1 TYR A 13 -0.568 6.372 -0.245 1.00 0.00 C ATOM 168 CD2 TYR A 13 -1.230 4.672 1.289 1.00 0.00 C ATOM 169 CE1 TYR A 13 -1.818 6.336 -0.832 1.00 0.00 C ATOM 170 CE2 TYR A 13 -2.483 4.629 0.707 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.772 5.463 -0.353 1.00 0.00 C ATOM 172 OH TYR A 13 -4.018 5.424 -0.934 1.00 0.00 O ATOM 0 H TYR A 13 0.830 3.102 1.200 1.00 0.00 H new ATOM 0 HA TYR A 13 2.399 5.105 -0.195 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.031 5.292 2.509 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.484 6.612 1.449 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.176 7.057 -0.623 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.008 4.018 2.119 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.047 6.988 -1.662 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.232 3.946 1.080 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.389 4.520 -0.853 1.00 0.00 H new ATOM 182 N PHE A 14 3.378 3.764 2.651 1.00 0.00 N ATOM 183 CA PHE A 14 4.524 3.594 3.536 1.00 0.00 C ATOM 184 C PHE A 14 5.217 2.259 3.278 1.00 0.00 C ATOM 185 O PHE A 14 4.617 1.196 3.433 1.00 0.00 O ATOM 186 CB PHE A 14 4.083 3.679 4.999 1.00 0.00 C ATOM 187 CG PHE A 14 3.079 4.765 5.260 1.00 0.00 C ATOM 188 CD1 PHE A 14 1.763 4.622 4.853 1.00 0.00 C ATOM 189 CD2 PHE A 14 3.452 5.929 5.912 1.00 0.00 C ATOM 190 CE1 PHE A 14 0.836 5.619 5.092 1.00 0.00 C ATOM 191 CE2 PHE A 14 2.530 6.929 6.155 1.00 0.00 C ATOM 192 CZ PHE A 14 1.220 6.775 5.743 1.00 0.00 C ATOM 0 H PHE A 14 2.569 3.193 2.895 1.00 0.00 H new ATOM 0 HA PHE A 14 5.232 4.397 3.331 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.657 2.721 5.298 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.959 3.847 5.625 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.457 3.721 4.343 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.475 6.056 6.234 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.187 5.494 4.770 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.833 7.831 6.667 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.498 7.557 5.930 1.00 0.00 H new ATOM 202 N GLY A 15 6.485 2.323 2.884 1.00 0.00 N ATOM 203 CA GLY A 15 7.239 1.113 2.611 1.00 0.00 C ATOM 204 C GLY A 15 8.152 0.727 3.757 1.00 0.00 C ATOM 205 O GLY A 15 8.691 1.591 4.449 1.00 0.00 O ATOM 0 H GLY A 15 7.004 3.191 2.749 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.547 0.295 2.411 1.00 0.00 H new ATOM 0 HA3 GLY A 15 7.834 1.255 1.709 1.00 0.00 H new ATOM 435 N ILE A 30 8.012 1.882 10.464 1.00 0.00 N ATOM 436 CA ILE A 30 7.315 2.458 9.321 1.00 0.00 C ATOM 437 C ILE A 30 7.598 3.952 9.200 1.00 0.00 C ATOM 438 O ILE A 30 7.685 4.661 10.203 1.00 0.00 O ATOM 439 CB ILE A 30 5.794 2.243 9.422 1.00 0.00 C ATOM 440 CG1 ILE A 30 5.484 0.773 9.716 1.00 0.00 C ATOM 441 CG2 ILE A 30 5.109 2.688 8.138 1.00 0.00 C ATOM 442 CD1 ILE A 30 5.984 -0.175 8.649 1.00 0.00 C ATOM 0 HA ILE A 30 7.688 1.946 8.434 1.00 0.00 H new ATOM 0 HB ILE A 30 5.410 2.848 10.243 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.931 0.500 10.672 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.406 0.652 9.822 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.034 2.530 8.225 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.307 3.746 7.968 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.494 2.107 7.300 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.729 -1.199 8.923 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.517 0.072 7.695 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.066 -0.082 8.558 1.00 0.00 H new ATOM 454 N TYR A 31 7.740 4.424 7.966 1.00 0.00 N ATOM 455 CA TYR A 31 8.014 5.833 7.714 1.00 0.00 C ATOM 456 C TYR A 31 7.239 6.329 6.496 1.00 0.00 C ATOM 457 O TYR A 31 7.011 5.583 5.544 1.00 0.00 O ATOM 458 CB TYR A 31 9.512 6.053 7.503 1.00 0.00 C ATOM 459 CG TYR A 31 9.945 5.930 6.060 1.00 0.00 C ATOM 460 CD1 TYR A 31 9.758 4.746 5.356 1.00 0.00 C ATOM 461 CD2 TYR A 31 10.542 6.997 5.399 1.00 0.00 C ATOM 462 CE1 TYR A 31 10.152 4.628 4.038 1.00 0.00 C ATOM 463 CE2 TYR A 31 10.938 6.888 4.080 1.00 0.00 C ATOM 464 CZ TYR A 31 10.742 5.702 3.404 1.00 0.00 C ATOM 465 OH TYR A 31 11.136 5.589 2.090 1.00 0.00 O ATOM 0 H TYR A 31 7.670 3.851 7.125 1.00 0.00 H new ATOM 0 HA TYR A 31 7.689 6.402 8.585 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.781 7.043 7.871 1.00 0.00 H new ATOM 0 HB3 TYR A 31 10.065 5.330 8.102 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.296 3.903 5.849 1.00 0.00 H new ATOM 0 HD2 TYR A 31 10.699 7.927 5.925 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.999 3.700 3.506 1.00 0.00 H new ATOM 0 HE2 TYR A 31 11.399 7.727 3.581 1.00 0.00 H new ATOM 0 HH TYR A 31 11.532 6.435 1.793 1.00 0.00 H new ATOM 475 N CYS A 32 6.837 7.595 6.534 1.00 0.00 N ATOM 476 CA CYS A 32 6.089 8.194 5.436 1.00 0.00 C ATOM 477 C CYS A 32 7.032 8.782 4.391 1.00 0.00 C ATOM 478 O CYS A 32 7.498 9.913 4.527 1.00 0.00 O ATOM 479 CB CYS A 32 5.152 9.283 5.963 1.00 0.00 C ATOM 480 SG CYS A 32 3.907 9.842 4.756 1.00 0.00 S ATOM 0 H CYS A 32 7.017 8.226 7.315 1.00 0.00 H new ATOM 0 HA CYS A 32 5.496 7.410 4.965 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.640 8.909 6.850 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.748 10.140 6.277 1.00 0.00 H new ATOM 0 HG CYS A 32 2.934 10.436 5.380 1.00 0.00 H new ATOM 485 N ARG A 33 7.310 8.005 3.349 1.00 0.00 N ATOM 486 CA ARG A 33 8.198 8.448 2.281 1.00 0.00 C ATOM 487 C ARG A 33 7.673 9.724 1.631 1.00 0.00 C ATOM 488 O ARG A 33 8.450 10.573 1.191 1.00 0.00 O ATOM 489 CB ARG A 33 8.349 7.350 1.226 1.00 0.00 C ATOM 490 CG ARG A 33 7.023 6.832 0.693 1.00 0.00 C ATOM 491 CD ARG A 33 6.570 7.616 -0.529 1.00 0.00 C ATOM 492 NE ARG A 33 7.071 7.033 -1.771 1.00 0.00 N ATOM 493 CZ ARG A 33 6.529 7.263 -2.962 1.00 0.00 C ATOM 494 NH1 ARG A 33 5.475 8.059 -3.072 1.00 0.00 N ATOM 495 NH2 ARG A 33 7.042 6.695 -4.046 1.00 0.00 N ATOM 0 H ARG A 33 6.933 7.066 3.222 1.00 0.00 H new ATOM 0 HA ARG A 33 9.174 8.659 2.718 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.940 7.735 0.395 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.908 6.519 1.656 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.120 5.778 0.435 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.264 6.901 1.473 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.481 7.647 -0.557 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.916 8.646 -0.447 1.00 0.00 H new ATOM 0 HE ARG A 33 7.881 6.416 -1.721 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.078 8.497 -2.241 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.061 8.234 -3.988 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.853 6.081 -3.965 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.625 6.872 -4.960 1.00 0.00 H new ATOM 509 N ILE A 34 6.352 9.853 1.574 1.00 0.00 N ATOM 510 CA ILE A 34 5.724 11.026 0.979 1.00 0.00 C ATOM 511 C ILE A 34 6.300 12.312 1.560 1.00 0.00 C ATOM 512 O ILE A 34 6.889 13.122 0.843 1.00 0.00 O ATOM 513 CB ILE A 34 4.199 11.017 1.192 1.00 0.00 C ATOM 514 CG1 ILE A 34 3.577 9.782 0.537 1.00 0.00 C ATOM 515 CG2 ILE A 34 3.579 12.288 0.632 1.00 0.00 C ATOM 516 CD1 ILE A 34 2.136 9.549 0.932 1.00 0.00 C ATOM 0 H ILE A 34 5.696 9.159 1.933 1.00 0.00 H new ATOM 0 HA ILE A 34 5.933 10.988 -0.090 1.00 0.00 H new ATOM 0 HB ILE A 34 3.997 10.978 2.262 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.636 9.887 -0.546 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.165 8.904 0.804 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.501 12.267 0.790 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.003 13.154 1.140 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.788 12.355 -0.436 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.761 8.657 0.430 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.072 9.412 2.011 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.535 10.410 0.640 1.00 0.00 H new ATOM 528 N CYS A 35 6.128 12.494 2.865 1.00 0.00 N ATOM 529 CA CYS A 35 6.631 13.682 3.545 1.00 0.00 C ATOM 530 C CYS A 35 7.883 13.355 4.355 1.00 0.00 C ATOM 531 O CYS A 35 8.152 13.981 5.380 1.00 0.00 O ATOM 532 CB CYS A 35 5.555 14.265 4.462 1.00 0.00 C ATOM 533 SG CYS A 35 5.203 13.250 5.934 1.00 0.00 S ATOM 0 H CYS A 35 5.644 11.834 3.473 1.00 0.00 H new ATOM 0 HA CYS A 35 6.892 14.421 2.787 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.867 15.258 4.785 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.635 14.390 3.891 1.00 0.00 H new ATOM 0 HG CYS A 35 4.759 12.086 5.562 1.00 0.00 H new ATOM 538 N MET A 36 8.644 12.372 3.886 1.00 0.00 N ATOM 539 CA MET A 36 9.868 11.963 4.566 1.00 0.00 C ATOM 540 C MET A 36 9.711 12.071 6.079 1.00 0.00 C ATOM 541 O MET A 36 10.596 12.576 6.770 1.00 0.00 O ATOM 542 CB MET A 36 11.046 12.822 4.101 1.00 0.00 C ATOM 543 CG MET A 36 11.304 12.741 2.605 1.00 0.00 C ATOM 544 SD MET A 36 13.033 13.026 2.182 1.00 0.00 S ATOM 545 CE MET A 36 13.717 11.389 2.432 1.00 0.00 C ATOM 0 H MET A 36 8.435 11.844 3.039 1.00 0.00 H new ATOM 0 HA MET A 36 10.065 10.921 4.312 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.858 13.861 4.373 1.00 0.00 H new ATOM 0 HB3 MET A 36 11.945 12.511 4.634 1.00 0.00 H new ATOM 0 HG2 MET A 36 11.002 11.759 2.241 1.00 0.00 H new ATOM 0 HG3 MET A 36 10.683 13.476 2.093 1.00 0.00 H new ATOM 0 HE1 MET A 36 14.784 11.403 2.210 1.00 0.00 H new ATOM 0 HE2 MET A 36 13.566 11.086 3.468 1.00 0.00 H new ATOM 0 HE3 MET A 36 13.218 10.681 1.771 1.00 0.00 H new ATOM 555 N ALA A 37 8.580 11.594 6.588 1.00 0.00 N ATOM 556 CA ALA A 37 8.309 11.636 8.020 1.00 0.00 C ATOM 557 C ALA A 37 8.377 10.241 8.632 1.00 0.00 C ATOM 558 O ALA A 37 8.528 9.248 7.921 1.00 0.00 O ATOM 559 CB ALA A 37 6.948 12.264 8.281 1.00 0.00 C ATOM 0 H ALA A 37 7.837 11.174 6.030 1.00 0.00 H new ATOM 0 HA ALA A 37 9.076 12.249 8.493 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.759 12.289 9.354 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.934 13.280 7.886 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.175 11.674 7.790 1.00 0.00 H new ATOM 565 N GLN A 38 8.265 10.174 9.955 1.00 0.00 N ATOM 566 CA GLN A 38 8.315 8.900 10.662 1.00 0.00 C ATOM 567 C GLN A 38 6.919 8.460 11.090 1.00 0.00 C ATOM 568 O GLN A 38 6.054 9.291 11.370 1.00 0.00 O ATOM 569 CB GLN A 38 9.226 9.008 11.886 1.00 0.00 C ATOM 570 CG GLN A 38 9.171 7.790 12.794 1.00 0.00 C ATOM 571 CD GLN A 38 10.370 7.696 13.717 1.00 0.00 C ATOM 572 OE1 GLN A 38 11.443 8.218 13.415 1.00 0.00 O ATOM 573 NE2 GLN A 38 10.193 7.028 14.851 1.00 0.00 N ATOM 0 H GLN A 38 8.139 10.987 10.558 1.00 0.00 H new ATOM 0 HA GLN A 38 8.719 8.151 9.981 1.00 0.00 H new ATOM 0 HB2 GLN A 38 10.253 9.156 11.552 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.947 9.892 12.460 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.260 7.827 13.391 1.00 0.00 H new ATOM 0 HG3 GLN A 38 9.116 6.889 12.184 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.286 6.611 15.061 1.00 0.00 H new ATOM 0 HE22 GLN A 38 10.964 6.932 15.512 1.00 0.00 H new ATOM 582 N ILE A 39 6.706 7.149 11.139 1.00 0.00 N ATOM 583 CA ILE A 39 5.415 6.600 11.534 1.00 0.00 C ATOM 584 C ILE A 39 5.571 5.586 12.662 1.00 0.00 C ATOM 585 O ILE A 39 6.492 4.769 12.653 1.00 0.00 O ATOM 586 CB ILE A 39 4.704 5.924 10.346 1.00 0.00 C ATOM 587 CG1 ILE A 39 4.599 6.894 9.168 1.00 0.00 C ATOM 588 CG2 ILE A 39 3.324 5.438 10.763 1.00 0.00 C ATOM 589 CD1 ILE A 39 3.688 8.072 9.433 1.00 0.00 C ATOM 0 H ILE A 39 7.411 6.448 10.910 1.00 0.00 H new ATOM 0 HA ILE A 39 4.809 7.437 11.882 1.00 0.00 H new ATOM 0 HB ILE A 39 5.292 5.062 10.031 1.00 0.00 H new ATOM 0 HG12 ILE A 39 5.595 7.263 8.922 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.235 6.353 8.294 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.834 4.963 9.914 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.422 4.718 11.575 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.726 6.285 11.100 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.662 8.717 8.555 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.682 7.713 9.649 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.062 8.637 10.287 1.00 0.00 H new ATOM 601 N ALA A 40 4.664 5.642 13.631 1.00 0.00 N ATOM 602 CA ALA A 40 4.698 4.726 14.764 1.00 0.00 C ATOM 603 C ALA A 40 3.718 3.574 14.569 1.00 0.00 C ATOM 604 O ALA A 40 2.533 3.694 14.881 1.00 0.00 O ATOM 605 CB ALA A 40 4.389 5.471 16.055 1.00 0.00 C ATOM 0 H ALA A 40 3.896 6.313 13.654 1.00 0.00 H new ATOM 0 HA ALA A 40 5.702 4.307 14.830 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.418 4.774 16.893 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.130 6.255 16.209 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.397 5.918 15.989 1.00 0.00 H new ATOM 611 N TYR A 41 4.220 2.459 14.050 1.00 0.00 N ATOM 612 CA TYR A 41 3.388 1.286 13.810 1.00 0.00 C ATOM 613 C TYR A 41 2.927 0.666 15.126 1.00 0.00 C ATOM 614 O TYR A 41 3.742 0.232 15.940 1.00 0.00 O ATOM 615 CB TYR A 41 4.156 0.250 12.987 1.00 0.00 C ATOM 616 CG TYR A 41 3.305 -0.916 12.536 1.00 0.00 C ATOM 617 CD1 TYR A 41 2.183 -0.716 11.741 1.00 0.00 C ATOM 618 CD2 TYR A 41 3.623 -2.217 12.904 1.00 0.00 C ATOM 619 CE1 TYR A 41 1.402 -1.777 11.327 1.00 0.00 C ATOM 620 CE2 TYR A 41 2.849 -3.285 12.493 1.00 0.00 C ATOM 621 CZ TYR A 41 1.740 -3.060 11.705 1.00 0.00 C ATOM 622 OH TYR A 41 0.965 -4.121 11.294 1.00 0.00 O ATOM 0 H TYR A 41 5.199 2.343 13.787 1.00 0.00 H new ATOM 0 HA TYR A 41 2.508 1.605 13.251 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.583 0.738 12.111 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.990 -0.127 13.579 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.917 0.287 11.442 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.490 -2.397 13.522 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.532 -1.603 10.711 1.00 0.00 H new ATOM 0 HE2 TYR A 41 3.111 -4.291 12.787 1.00 0.00 H new ATOM 0 HH TYR A 41 1.340 -4.955 11.645 1.00 0.00 H new ATOM 632 N SER A 42 1.614 0.628 15.326 1.00 0.00 N ATOM 633 CA SER A 42 1.043 0.065 16.544 1.00 0.00 C ATOM 634 C SER A 42 -0.425 -0.299 16.338 1.00 0.00 C ATOM 635 O SER A 42 -1.236 0.542 15.953 1.00 0.00 O ATOM 636 CB SER A 42 1.176 1.056 17.702 1.00 0.00 C ATOM 637 OG SER A 42 2.528 1.189 18.105 1.00 0.00 O ATOM 0 H SER A 42 0.926 0.980 14.661 1.00 0.00 H new ATOM 0 HA SER A 42 1.595 -0.843 16.788 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.786 2.028 17.400 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.573 0.718 18.545 1.00 0.00 H new ATOM 0 HG SER A 42 3.084 0.562 17.597 1.00 0.00 H new ATOM 643 N GLY A 43 -0.758 -1.559 16.598 1.00 0.00 N ATOM 644 CA GLY A 43 -2.127 -2.013 16.436 1.00 0.00 C ATOM 645 C GLY A 43 -2.353 -2.712 15.110 1.00 0.00 C ATOM 646 O GLY A 43 -1.534 -3.525 14.682 1.00 0.00 O ATOM 0 H GLY A 43 -0.104 -2.274 16.918 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -2.380 -2.693 17.249 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.801 -1.160 16.513 1.00 0.00 H new ATOM 650 N ASN A 44 -3.467 -2.396 14.458 1.00 0.00 N ATOM 651 CA ASN A 44 -3.799 -3.001 13.173 1.00 0.00 C ATOM 652 C ASN A 44 -3.779 -1.958 12.060 1.00 0.00 C ATOM 653 O ASN A 44 -4.815 -1.397 11.700 1.00 0.00 O ATOM 654 CB ASN A 44 -5.175 -3.666 13.240 1.00 0.00 C ATOM 655 CG ASN A 44 -5.208 -4.830 14.211 1.00 0.00 C ATOM 656 OD1 ASN A 44 -4.405 -4.900 15.141 1.00 0.00 O ATOM 657 ND2 ASN A 44 -6.141 -5.752 13.999 1.00 0.00 N ATOM 0 H ASN A 44 -4.155 -1.724 14.798 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.047 -3.758 12.950 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -5.919 -2.927 13.538 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -5.455 -4.017 12.247 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.212 -6.558 14.620 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -6.786 -5.654 13.215 1.00 0.00 H new ATOM 664 N THR A 45 -2.593 -1.703 11.516 1.00 0.00 N ATOM 665 CA THR A 45 -2.437 -0.729 10.444 1.00 0.00 C ATOM 666 C THR A 45 -3.359 0.468 10.650 1.00 0.00 C ATOM 667 O THR A 45 -3.976 0.959 9.705 1.00 0.00 O ATOM 668 CB THR A 45 -2.729 -1.356 9.068 1.00 0.00 C ATOM 669 OG1 THR A 45 -4.096 -1.780 9.003 1.00 0.00 O ATOM 670 CG2 THR A 45 -1.812 -2.541 8.807 1.00 0.00 C ATOM 0 H THR A 45 -1.726 -2.158 11.801 1.00 0.00 H new ATOM 0 HA THR A 45 -1.400 -0.394 10.470 1.00 0.00 H new ATOM 0 HB THR A 45 -2.546 -0.601 8.303 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.274 -2.176 8.125 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.037 -2.967 7.829 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.774 -2.209 8.828 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.967 -3.297 9.577 1.00 0.00 H new ATOM 678 N SER A 46 -3.448 0.933 11.892 1.00 0.00 N ATOM 679 CA SER A 46 -4.298 2.071 12.223 1.00 0.00 C ATOM 680 C SER A 46 -3.539 3.383 12.053 1.00 0.00 C ATOM 681 O SER A 46 -4.053 4.340 11.475 1.00 0.00 O ATOM 682 CB SER A 46 -4.813 1.949 13.659 1.00 0.00 C ATOM 683 OG SER A 46 -5.675 3.026 13.984 1.00 0.00 O ATOM 0 H SER A 46 -2.942 0.539 12.685 1.00 0.00 H new ATOM 0 HA SER A 46 -5.146 2.071 11.539 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.344 1.005 13.779 1.00 0.00 H new ATOM 0 HB3 SER A 46 -3.971 1.931 14.351 1.00 0.00 H new ATOM 0 HG SER A 46 -5.992 2.925 14.906 1.00 0.00 H new ATOM 689 N ASN A 47 -2.312 3.420 12.563 1.00 0.00 N ATOM 690 CA ASN A 47 -1.480 4.615 12.468 1.00 0.00 C ATOM 691 C ASN A 47 -1.103 4.901 11.018 1.00 0.00 C ATOM 692 O ASN A 47 -0.917 6.056 10.630 1.00 0.00 O ATOM 693 CB ASN A 47 -0.216 4.449 13.313 1.00 0.00 C ATOM 694 CG ASN A 47 -0.489 3.752 14.632 1.00 0.00 C ATOM 695 OD1 ASN A 47 -0.271 2.547 14.766 1.00 0.00 O ATOM 696 ND2 ASN A 47 -0.968 4.507 15.613 1.00 0.00 N ATOM 0 H ASN A 47 -1.872 2.637 13.046 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.055 5.460 12.848 1.00 0.00 H new ATOM 0 HB2 ASN A 47 0.522 3.878 12.749 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.220 5.429 13.507 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -1.171 4.093 16.523 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -1.133 5.501 15.457 1.00 0.00 H new ATOM 703 N LEU A 48 -0.991 3.844 10.222 1.00 0.00 N ATOM 704 CA LEU A 48 -0.636 3.981 8.813 1.00 0.00 C ATOM 705 C LEU A 48 -1.557 4.976 8.114 1.00 0.00 C ATOM 706 O LEU A 48 -1.106 5.999 7.600 1.00 0.00 O ATOM 707 CB LEU A 48 -0.709 2.623 8.114 1.00 0.00 C ATOM 708 CG LEU A 48 0.578 1.798 8.114 1.00 0.00 C ATOM 709 CD1 LEU A 48 1.718 2.587 7.488 1.00 0.00 C ATOM 710 CD2 LEU A 48 0.938 1.370 9.530 1.00 0.00 C ATOM 0 H LEU A 48 -1.141 2.882 10.527 1.00 0.00 H new ATOM 0 HA LEU A 48 0.385 4.357 8.756 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.494 2.034 8.589 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.013 2.785 7.080 1.00 0.00 H new ATOM 0 HG LEU A 48 0.412 0.902 7.516 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.626 1.984 7.497 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.462 2.842 6.460 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.884 3.501 8.058 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.857 0.784 9.510 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.085 2.254 10.151 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.131 0.766 9.944 1.00 0.00 H new ATOM 722 N SER A 49 -2.850 4.669 8.101 1.00 0.00 N ATOM 723 CA SER A 49 -3.835 5.536 7.464 1.00 0.00 C ATOM 724 C SER A 49 -4.064 6.798 8.290 1.00 0.00 C ATOM 725 O SER A 49 -4.004 7.913 7.770 1.00 0.00 O ATOM 726 CB SER A 49 -5.157 4.789 7.276 1.00 0.00 C ATOM 727 OG SER A 49 -5.624 4.262 8.505 1.00 0.00 O ATOM 0 H SER A 49 -3.240 3.827 8.524 1.00 0.00 H new ATOM 0 HA SER A 49 -3.448 5.828 6.488 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.904 5.465 6.859 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.022 3.980 6.558 1.00 0.00 H new ATOM 0 HG SER A 49 -6.471 3.791 8.358 1.00 0.00 H new ATOM 733 N TYR A 50 -4.326 6.614 9.579 1.00 0.00 N ATOM 734 CA TYR A 50 -4.566 7.736 10.478 1.00 0.00 C ATOM 735 C TYR A 50 -3.591 8.876 10.199 1.00 0.00 C ATOM 736 O TYR A 50 -3.963 10.050 10.234 1.00 0.00 O ATOM 737 CB TYR A 50 -4.439 7.287 11.934 1.00 0.00 C ATOM 738 CG TYR A 50 -5.125 8.211 12.915 1.00 0.00 C ATOM 739 CD1 TYR A 50 -4.506 9.375 13.352 1.00 0.00 C ATOM 740 CD2 TYR A 50 -6.392 7.919 13.405 1.00 0.00 C ATOM 741 CE1 TYR A 50 -5.128 10.222 14.249 1.00 0.00 C ATOM 742 CE2 TYR A 50 -7.023 8.761 14.301 1.00 0.00 C ATOM 743 CZ TYR A 50 -6.386 9.911 14.720 1.00 0.00 C ATOM 744 OH TYR A 50 -7.011 10.751 15.613 1.00 0.00 O ATOM 0 H TYR A 50 -4.378 5.698 10.025 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.579 8.097 10.304 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.860 6.287 12.035 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.383 7.216 12.193 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.521 9.622 12.984 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.892 7.019 13.080 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.632 11.123 14.579 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -8.009 8.520 14.671 1.00 0.00 H new ATOM 0 HH TYR A 50 -7.891 10.387 15.844 1.00 0.00 H new ATOM 754 N HIS A 51 -2.340 8.522 9.921 1.00 0.00 N ATOM 755 CA HIS A 51 -1.310 9.514 9.634 1.00 0.00 C ATOM 756 C HIS A 51 -1.732 10.416 8.479 1.00 0.00 C ATOM 757 O HIS A 51 -1.518 11.629 8.514 1.00 0.00 O ATOM 758 CB HIS A 51 0.013 8.824 9.301 1.00 0.00 C ATOM 759 CG HIS A 51 1.029 9.740 8.692 1.00 0.00 C ATOM 760 ND1 HIS A 51 2.059 10.308 9.412 1.00 0.00 N ATOM 761 CD2 HIS A 51 1.171 10.185 7.421 1.00 0.00 C ATOM 762 CE1 HIS A 51 2.789 11.064 8.612 1.00 0.00 C ATOM 763 NE2 HIS A 51 2.271 11.006 7.398 1.00 0.00 N ATOM 0 H HIS A 51 -2.015 7.556 9.888 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.176 10.131 10.523 1.00 0.00 H new ATOM 0 HB2 HIS A 51 0.426 8.390 10.212 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -0.179 8.000 8.614 1.00 0.00 H new ATOM 0 HD1 HIS A 51 2.230 10.166 10.407 1.00 0.00 H new ATOM 0 HD2 HIS A 51 0.537 9.940 6.582 1.00 0.00 H new ATOM 0 HE1 HIS A 51 3.661 11.633 8.901 1.00 0.00 H new ATOM 771 N LEU A 52 -2.331 9.818 7.455 1.00 0.00 N ATOM 772 CA LEU A 52 -2.782 10.568 6.288 1.00 0.00 C ATOM 773 C LEU A 52 -4.025 11.388 6.615 1.00 0.00 C ATOM 774 O LEU A 52 -4.023 12.612 6.490 1.00 0.00 O ATOM 775 CB LEU A 52 -3.076 9.615 5.127 1.00 0.00 C ATOM 776 CG LEU A 52 -2.080 8.472 4.929 1.00 0.00 C ATOM 777 CD1 LEU A 52 -2.774 7.257 4.332 1.00 0.00 C ATOM 778 CD2 LEU A 52 -0.926 8.918 4.042 1.00 0.00 C ATOM 0 H LEU A 52 -2.516 8.816 7.409 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.985 11.252 5.996 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.066 9.185 5.278 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.118 10.197 4.207 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.677 8.193 5.903 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.050 6.454 4.198 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.566 6.924 5.003 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.205 7.522 3.366 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.227 8.092 3.912 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.312 9.224 3.069 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.412 9.758 4.509 1.00 0.00 H new ATOM 790 N GLU A 53 -5.085 10.705 7.036 1.00 0.00 N ATOM 791 CA GLU A 53 -6.335 11.371 7.382 1.00 0.00 C ATOM 792 C GLU A 53 -6.070 12.632 8.200 1.00 0.00 C ATOM 793 O GLU A 53 -6.889 13.551 8.229 1.00 0.00 O ATOM 794 CB GLU A 53 -7.244 10.423 8.167 1.00 0.00 C ATOM 795 CG GLU A 53 -8.552 11.059 8.608 1.00 0.00 C ATOM 796 CD GLU A 53 -9.237 10.279 9.712 1.00 0.00 C ATOM 797 OE1 GLU A 53 -8.806 10.398 10.878 1.00 0.00 O ATOM 798 OE2 GLU A 53 -10.204 9.548 9.411 1.00 0.00 O ATOM 0 H GLU A 53 -5.103 9.691 7.146 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.834 11.656 6.456 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.463 9.551 7.551 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.709 10.066 9.047 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.360 12.075 8.952 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.222 11.134 7.752 1.00 0.00 H new ATOM 805 N LYS A 54 -4.921 12.668 8.866 1.00 0.00 N ATOM 806 CA LYS A 54 -4.545 13.815 9.684 1.00 0.00 C ATOM 807 C LYS A 54 -3.546 14.703 8.951 1.00 0.00 C ATOM 808 O LYS A 54 -3.606 15.929 9.044 1.00 0.00 O ATOM 809 CB LYS A 54 -3.948 13.346 11.012 1.00 0.00 C ATOM 810 CG LYS A 54 -4.896 12.494 11.839 1.00 0.00 C ATOM 811 CD LYS A 54 -5.945 13.345 12.536 1.00 0.00 C ATOM 812 CE LYS A 54 -5.432 13.888 13.860 1.00 0.00 C ATOM 813 NZ LYS A 54 -4.793 15.224 13.701 1.00 0.00 N ATOM 0 H LYS A 54 -4.233 11.915 8.855 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.444 14.398 9.882 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.041 12.775 10.812 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -3.653 14.218 11.596 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.387 11.764 11.195 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -4.329 11.933 12.582 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -6.232 14.174 11.888 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -6.842 12.750 12.709 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -6.258 13.962 14.567 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -4.711 13.189 14.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.972 15.798 14.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.768 15.105 13.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -5.192 15.703 12.869 1.00 0.00 H new ATOM 827 N ASN A 55 -2.629 14.077 8.220 1.00 0.00 N ATOM 828 CA ASN A 55 -1.617 14.812 7.469 1.00 0.00 C ATOM 829 C ASN A 55 -2.073 15.051 6.033 1.00 0.00 C ATOM 830 O ASN A 55 -2.438 16.168 5.663 1.00 0.00 O ATOM 831 CB ASN A 55 -0.292 14.047 7.476 1.00 0.00 C ATOM 832 CG ASN A 55 0.360 14.033 8.845 1.00 0.00 C ATOM 833 OD1 ASN A 55 0.594 15.082 9.445 1.00 0.00 O ATOM 834 ND2 ASN A 55 0.658 12.839 9.345 1.00 0.00 N ATOM 0 H ASN A 55 -2.566 13.063 8.132 1.00 0.00 H new ATOM 0 HA ASN A 55 -1.473 15.779 7.951 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.466 13.022 7.149 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.390 14.500 6.756 1.00 0.00 H new ATOM 0 HD21 ASN A 55 1.099 12.766 10.262 1.00 0.00 H new ATOM 0 HD22 ASN A 55 0.446 11.996 8.812 1.00 0.00 H new ATOM 841 N HIS A 56 -2.049 13.994 5.227 1.00 0.00 N ATOM 842 CA HIS A 56 -2.460 14.088 3.830 1.00 0.00 C ATOM 843 C HIS A 56 -3.923 13.690 3.667 1.00 0.00 C ATOM 844 O HIS A 56 -4.281 12.513 3.720 1.00 0.00 O ATOM 845 CB HIS A 56 -1.576 13.199 2.955 1.00 0.00 C ATOM 846 CG HIS A 56 -0.116 13.314 3.266 1.00 0.00 C ATOM 847 ND1 HIS A 56 0.709 14.248 2.674 1.00 0.00 N ATOM 848 CD2 HIS A 56 0.667 12.608 4.115 1.00 0.00 C ATOM 849 CE1 HIS A 56 1.936 14.110 3.144 1.00 0.00 C ATOM 850 NE2 HIS A 56 1.937 13.121 4.020 1.00 0.00 N ATOM 0 H HIS A 56 -1.750 13.063 5.517 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.346 15.124 3.512 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -1.884 12.161 3.078 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -1.738 13.458 1.909 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.351 11.793 4.749 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.792 14.704 2.860 1.00 0.00 H new ATOM 0 HE2 HIS A 56 2.750 12.792 4.541 1.00 0.00 H new ATOM 858 N PRO A 57 -4.791 14.692 3.465 1.00 0.00 N ATOM 859 CA PRO A 57 -6.230 14.471 3.290 1.00 0.00 C ATOM 860 C PRO A 57 -6.555 13.791 1.964 1.00 0.00 C ATOM 861 O PRO A 57 -7.391 12.890 1.907 1.00 0.00 O ATOM 862 CB PRO A 57 -6.813 15.885 3.323 1.00 0.00 C ATOM 863 CG PRO A 57 -5.695 16.767 2.885 1.00 0.00 C ATOM 864 CD PRO A 57 -4.435 16.119 3.391 1.00 0.00 C ATOM 0 HA PRO A 57 -6.637 13.810 4.055 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.672 15.975 2.658 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.156 16.148 4.324 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -5.676 16.863 1.799 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -5.808 17.772 3.292 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.596 16.289 2.716 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -4.145 16.512 4.365 1.00 0.00 H new ATOM 872 N GLU A 58 -5.888 14.229 0.901 1.00 0.00 N ATOM 873 CA GLU A 58 -6.107 13.662 -0.424 1.00 0.00 C ATOM 874 C GLU A 58 -5.778 12.172 -0.440 1.00 0.00 C ATOM 875 O GLU A 58 -6.630 11.341 -0.753 1.00 0.00 O ATOM 876 CB GLU A 58 -5.257 14.394 -1.464 1.00 0.00 C ATOM 877 CG GLU A 58 -5.539 15.885 -1.540 1.00 0.00 C ATOM 878 CD GLU A 58 -5.261 16.462 -2.915 1.00 0.00 C ATOM 879 OE1 GLU A 58 -4.249 16.067 -3.531 1.00 0.00 O ATOM 880 OE2 GLU A 58 -6.056 17.308 -3.374 1.00 0.00 O ATOM 0 H GLU A 58 -5.192 14.974 0.932 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.161 13.787 -0.674 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.203 14.244 -1.231 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.433 13.949 -2.443 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -6.581 16.068 -1.277 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.928 16.405 -0.802 1.00 0.00 H new ATOM 887 N GLU A 59 -4.536 11.843 -0.101 1.00 0.00 N ATOM 888 CA GLU A 59 -4.093 10.453 -0.078 1.00 0.00 C ATOM 889 C GLU A 59 -5.077 9.582 0.698 1.00 0.00 C ATOM 890 O GLU A 59 -5.494 8.525 0.225 1.00 0.00 O ATOM 891 CB GLU A 59 -2.700 10.349 0.547 1.00 0.00 C ATOM 892 CG GLU A 59 -1.578 10.733 -0.402 1.00 0.00 C ATOM 893 CD GLU A 59 -1.782 12.100 -1.024 1.00 0.00 C ATOM 894 OE1 GLU A 59 -1.667 13.108 -0.296 1.00 0.00 O ATOM 895 OE2 GLU A 59 -2.058 12.162 -2.241 1.00 0.00 O ATOM 0 H GLU A 59 -3.819 12.519 0.161 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.049 10.095 -1.106 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.657 10.991 1.427 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.540 9.327 0.891 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.631 10.721 0.138 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -1.504 9.986 -1.192 1.00 0.00 H new ATOM 902 N PHE A 60 -5.444 10.034 1.893 1.00 0.00 N ATOM 903 CA PHE A 60 -6.377 9.296 2.736 1.00 0.00 C ATOM 904 C PHE A 60 -7.596 8.848 1.935 1.00 0.00 C ATOM 905 O PHE A 60 -8.004 7.688 2.001 1.00 0.00 O ATOM 906 CB PHE A 60 -6.820 10.159 3.920 1.00 0.00 C ATOM 907 CG PHE A 60 -7.899 9.527 4.752 1.00 0.00 C ATOM 908 CD1 PHE A 60 -7.711 8.277 5.320 1.00 0.00 C ATOM 909 CD2 PHE A 60 -9.100 10.182 4.966 1.00 0.00 C ATOM 910 CE1 PHE A 60 -8.702 7.693 6.086 1.00 0.00 C ATOM 911 CE2 PHE A 60 -10.095 9.603 5.731 1.00 0.00 C ATOM 912 CZ PHE A 60 -9.896 8.357 6.292 1.00 0.00 C ATOM 0 H PHE A 60 -5.109 10.908 2.299 1.00 0.00 H new ATOM 0 HA PHE A 60 -5.865 8.410 3.112 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -5.957 10.363 4.553 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -7.176 11.119 3.546 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.780 7.753 5.162 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.261 11.157 4.530 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -8.543 6.718 6.523 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -11.027 10.125 5.890 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.672 7.903 6.890 1.00 0.00 H new ATOM 922 N CYS A 61 -8.174 9.776 1.180 1.00 0.00 N ATOM 923 CA CYS A 61 -9.347 9.478 0.366 1.00 0.00 C ATOM 924 C CYS A 61 -9.051 8.358 -0.626 1.00 0.00 C ATOM 925 O CYS A 61 -9.882 7.478 -0.848 1.00 0.00 O ATOM 926 CB CYS A 61 -9.806 10.731 -0.382 1.00 0.00 C ATOM 927 SG CYS A 61 -11.514 10.654 -0.972 1.00 0.00 S ATOM 0 H CYS A 61 -7.849 10.741 1.115 1.00 0.00 H new ATOM 0 HA CYS A 61 -10.145 9.148 1.031 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -9.699 11.594 0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.146 10.895 -1.234 1.00 0.00 H new ATOM 0 HG CYS A 61 -11.810 11.759 -1.589 1.00 0.00 H new ATOM 933 N GLU A 62 -7.863 8.400 -1.221 1.00 0.00 N ATOM 934 CA GLU A 62 -7.460 7.390 -2.192 1.00 0.00 C ATOM 935 C GLU A 62 -7.496 5.996 -1.573 1.00 0.00 C ATOM 936 O GLU A 62 -7.832 5.017 -2.240 1.00 0.00 O ATOM 937 CB GLU A 62 -6.055 7.689 -2.718 1.00 0.00 C ATOM 938 CG GLU A 62 -5.930 9.052 -3.379 1.00 0.00 C ATOM 939 CD GLU A 62 -4.560 9.282 -3.987 1.00 0.00 C ATOM 940 OE1 GLU A 62 -3.608 9.543 -3.221 1.00 0.00 O ATOM 941 OE2 GLU A 62 -4.439 9.201 -5.227 1.00 0.00 O ATOM 0 H GLU A 62 -7.164 9.122 -1.048 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.165 7.419 -3.022 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -5.346 7.629 -1.892 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -5.773 6.919 -3.436 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -6.689 9.146 -4.156 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -6.131 9.829 -2.642 1.00 0.00 H new ATOM 948 N PHE A 63 -7.148 5.913 -0.293 1.00 0.00 N ATOM 949 CA PHE A 63 -7.140 4.639 0.417 1.00 0.00 C ATOM 950 C PHE A 63 -8.537 4.287 0.919 1.00 0.00 C ATOM 951 O PHE A 63 -8.945 3.126 0.889 1.00 0.00 O ATOM 952 CB PHE A 63 -6.161 4.693 1.592 1.00 0.00 C ATOM 953 CG PHE A 63 -6.453 3.680 2.662 1.00 0.00 C ATOM 954 CD1 PHE A 63 -5.950 2.392 2.570 1.00 0.00 C ATOM 955 CD2 PHE A 63 -7.230 4.015 3.759 1.00 0.00 C ATOM 956 CE1 PHE A 63 -6.218 1.457 3.553 1.00 0.00 C ATOM 957 CE2 PHE A 63 -7.502 3.085 4.744 1.00 0.00 C ATOM 958 CZ PHE A 63 -6.994 1.805 4.642 1.00 0.00 C ATOM 0 H PHE A 63 -6.868 6.713 0.274 1.00 0.00 H new ATOM 0 HA PHE A 63 -6.819 3.865 -0.280 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.149 4.535 1.219 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.187 5.691 2.030 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -5.342 2.115 1.721 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -7.628 5.015 3.845 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -5.821 0.456 3.470 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -8.111 3.359 5.593 1.00 0.00 H new ATOM 0 HZ PHE A 63 -7.203 1.077 5.412 1.00 0.00 H new ATOM 968 N VAL A 64 -9.266 5.298 1.381 1.00 0.00 N ATOM 969 CA VAL A 64 -10.617 5.097 1.889 1.00 0.00 C ATOM 970 C VAL A 64 -11.652 5.271 0.783 1.00 0.00 C ATOM 971 O VAL A 64 -12.848 5.393 1.050 1.00 0.00 O ATOM 972 CB VAL A 64 -10.937 6.075 3.035 1.00 0.00 C ATOM 973 CG1 VAL A 64 -11.036 7.499 2.511 1.00 0.00 C ATOM 974 CG2 VAL A 64 -12.222 5.667 3.740 1.00 0.00 C ATOM 0 H VAL A 64 -8.943 6.265 1.414 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.664 4.076 2.269 1.00 0.00 H new ATOM 0 HB VAL A 64 -10.124 6.036 3.760 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -11.263 8.175 3.335 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -10.088 7.786 2.056 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -11.829 7.558 1.765 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -12.433 6.369 4.547 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -13.047 5.675 3.027 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -12.108 4.664 4.152 1.00 0.00 H new