USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 491 hydrogens (4 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 24 MET CE :methyl 174:sc= 0 (180deg=0) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LEU N :NH3+ 173:sc= 0.0251 (180deg=-0.0173) USER MOD Single : A 2 LYS NZ :NH3+ -178:sc=-0.00125 (180deg=-0.00472) USER MOD Single : A 4 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0201) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0113 X(o=-0.011,f=-0.0054) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.00024) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0261) USER MOD Single : A 45 SER OG : rot 180:sc= 0.00871 USER MOD Single : A 46 SER OG : rot -14:sc= 1.11 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc=0.000851 K(o=0.00085,f=-6.1!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.0397 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -3.28! C(o=-3.3!,f=-7.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.792 8.639 9.719 1.00 0.00 N ATOM 2 CA LEU A 1 -3.762 8.718 8.268 1.00 0.00 C ATOM 3 C LEU A 1 -2.473 8.074 7.754 1.00 0.00 C ATOM 4 O LEU A 1 -1.684 8.719 7.066 1.00 0.00 O ATOM 5 CB LEU A 1 -3.954 10.163 7.806 1.00 0.00 C ATOM 6 CG LEU A 1 -2.984 11.190 8.393 1.00 0.00 C ATOM 7 CD1 LEU A 1 -2.348 12.039 7.290 1.00 0.00 C ATOM 8 CD2 LEU A 1 -3.673 12.052 9.454 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.605 9.178 10.079 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.879 7.645 10.011 1.00 0.00 H new ATOM 0 H3 LEU A 1 -2.913 9.038 10.107 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.593 8.158 7.838 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -3.867 10.191 6.720 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.970 10.470 8.053 1.00 0.00 H new ATOM 0 HG LEU A 1 -2.177 10.651 8.890 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -1.663 12.761 7.735 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -1.799 11.393 6.604 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.128 12.569 6.743 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -2.961 12.774 9.855 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -4.512 12.582 9.003 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -4.037 11.415 10.260 1.00 0.00 H new ATOM 20 N LYS A 2 -2.298 6.809 8.108 1.00 0.00 N ATOM 21 CA LYS A 2 -1.119 6.071 7.691 1.00 0.00 C ATOM 22 C LYS A 2 -1.539 4.688 7.188 1.00 0.00 C ATOM 23 O LYS A 2 -2.268 3.971 7.871 1.00 0.00 O ATOM 24 CB LYS A 2 -0.087 6.027 8.821 1.00 0.00 C ATOM 25 CG LYS A 2 -0.437 4.941 9.840 1.00 0.00 C ATOM 26 CD LYS A 2 0.296 3.635 9.524 1.00 0.00 C ATOM 27 CE LYS A 2 1.533 3.472 10.410 1.00 0.00 C ATOM 28 NZ LYS A 2 2.557 4.483 10.061 1.00 0.00 N ATOM 0 H LYS A 2 -2.954 6.277 8.679 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.627 6.577 6.860 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.903 5.837 8.407 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.044 6.996 9.317 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.171 5.278 10.842 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.513 4.768 9.837 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.377 2.791 9.674 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.592 3.624 8.475 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.253 3.576 11.458 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.946 2.471 10.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.403 4.337 10.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.811 4.387 9.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.177 5.436 10.232 1.00 0.00 H new ATOM 42 N CYS A 3 -1.060 4.356 5.998 1.00 0.00 N ATOM 43 CA CYS A 3 -1.377 3.072 5.396 1.00 0.00 C ATOM 44 C CYS A 3 -0.105 2.516 4.754 1.00 0.00 C ATOM 45 O CYS A 3 0.848 3.255 4.514 1.00 0.00 O ATOM 46 CB CYS A 3 -2.522 3.188 4.387 1.00 0.00 C ATOM 47 SG CYS A 3 -3.810 4.412 4.824 1.00 0.00 S ATOM 0 H CYS A 3 -0.455 4.954 5.435 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.726 2.383 6.165 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.105 3.452 3.415 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.992 2.210 4.278 1.00 0.00 H new ATOM 52 N LYS A 4 -0.131 1.216 4.495 1.00 0.00 N ATOM 53 CA LYS A 4 1.009 0.552 3.886 1.00 0.00 C ATOM 54 C LYS A 4 0.745 0.363 2.391 1.00 0.00 C ATOM 55 O LYS A 4 -0.383 0.531 1.930 1.00 0.00 O ATOM 56 CB LYS A 4 1.327 -0.750 4.624 1.00 0.00 C ATOM 57 CG LYS A 4 1.842 -0.468 6.037 1.00 0.00 C ATOM 58 CD LYS A 4 2.359 -1.748 6.698 1.00 0.00 C ATOM 59 CE LYS A 4 1.366 -2.266 7.740 1.00 0.00 C ATOM 60 NZ LYS A 4 0.110 -2.701 7.089 1.00 0.00 N ATOM 0 H LYS A 4 -0.923 0.606 4.696 1.00 0.00 H new ATOM 0 HA LYS A 4 1.903 1.169 3.976 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.432 -1.370 4.676 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.074 -1.315 4.067 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.641 0.272 5.996 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.042 -0.040 6.641 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.526 -2.512 5.939 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.321 -1.554 7.172 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.806 -3.099 8.287 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.153 -1.483 8.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.533 -3.097 7.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.343 -1.886 6.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.322 -3.427 6.375 1.00 0.00 H new ATOM 74 N LYS A 5 1.804 0.016 1.675 1.00 0.00 N ATOM 75 CA LYS A 5 1.700 -0.198 0.241 1.00 0.00 C ATOM 76 C LYS A 5 1.762 -1.698 -0.052 1.00 0.00 C ATOM 77 O LYS A 5 0.771 -2.408 0.113 1.00 0.00 O ATOM 78 CB LYS A 5 2.761 0.618 -0.500 1.00 0.00 C ATOM 79 CG LYS A 5 2.356 2.091 -0.591 1.00 0.00 C ATOM 80 CD LYS A 5 2.979 2.756 -1.819 1.00 0.00 C ATOM 81 CE LYS A 5 2.139 2.495 -3.070 1.00 0.00 C ATOM 82 NZ LYS A 5 1.012 3.451 -3.147 1.00 0.00 N ATOM 0 H LYS A 5 2.738 -0.122 2.060 1.00 0.00 H new ATOM 0 HA LYS A 5 0.739 0.160 -0.129 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.717 0.531 0.016 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.902 0.213 -1.502 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.270 2.171 -0.642 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.673 2.615 0.311 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.064 3.830 -1.651 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.989 2.376 -1.969 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.763 2.587 -3.959 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.757 1.474 -3.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.452 3.260 -4.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.408 3.344 -2.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.382 4.422 -3.186 1.00 0.00 H new ATOM 96 N LEU A 6 2.936 -2.137 -0.482 1.00 0.00 N ATOM 97 CA LEU A 6 3.140 -3.540 -0.800 1.00 0.00 C ATOM 98 C LEU A 6 4.414 -4.034 -0.112 1.00 0.00 C ATOM 99 O LEU A 6 5.131 -3.252 0.511 1.00 0.00 O ATOM 100 CB LEU A 6 3.137 -3.752 -2.315 1.00 0.00 C ATOM 101 CG LEU A 6 1.768 -3.703 -2.997 1.00 0.00 C ATOM 102 CD1 LEU A 6 1.483 -2.307 -3.555 1.00 0.00 C ATOM 103 CD2 LEU A 6 1.653 -4.785 -4.072 1.00 0.00 C ATOM 0 H LEU A 6 3.756 -1.545 -0.618 1.00 0.00 H new ATOM 0 HA LEU A 6 2.316 -4.142 -0.416 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.774 -2.993 -2.769 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.592 -4.719 -2.527 1.00 0.00 H new ATOM 0 HG LEU A 6 1.005 -3.911 -2.247 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.504 -2.300 -4.034 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.494 -1.581 -2.742 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.247 -2.045 -4.287 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.671 -4.729 -4.541 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.425 -4.632 -4.826 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.781 -5.766 -3.616 1.00 0.00 H new ATOM 115 N VAL A 7 4.657 -5.329 -0.248 1.00 0.00 N ATOM 116 CA VAL A 7 5.833 -5.937 0.353 1.00 0.00 C ATOM 117 C VAL A 7 7.089 -5.260 -0.198 1.00 0.00 C ATOM 118 O VAL A 7 7.062 -4.679 -1.281 1.00 0.00 O ATOM 119 CB VAL A 7 5.817 -7.449 0.119 1.00 0.00 C ATOM 120 CG1 VAL A 7 7.065 -7.899 -0.644 1.00 0.00 C ATOM 121 CG2 VAL A 7 5.681 -8.207 1.441 1.00 0.00 C ATOM 0 H VAL A 7 4.060 -5.974 -0.765 1.00 0.00 H new ATOM 0 HA VAL A 7 5.831 -5.789 1.433 1.00 0.00 H new ATOM 0 HB VAL A 7 4.946 -7.684 -0.493 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.029 -8.978 -0.797 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.102 -7.396 -1.610 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.955 -7.644 -0.069 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.672 -9.279 1.246 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.523 -7.963 2.089 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.751 -7.920 1.931 1.00 0.00 H new ATOM 131 N PRO A 8 8.190 -5.360 0.595 1.00 0.00 N ATOM 132 CA PRO A 8 8.137 -6.066 1.864 1.00 0.00 C ATOM 133 C PRO A 8 7.408 -5.237 2.923 1.00 0.00 C ATOM 134 O PRO A 8 6.407 -5.681 3.483 1.00 0.00 O ATOM 135 CB PRO A 8 9.588 -6.342 2.221 1.00 0.00 C ATOM 136 CG PRO A 8 10.414 -5.380 1.383 1.00 0.00 C ATOM 137 CD PRO A 8 9.509 -4.806 0.305 1.00 0.00 C ATOM 0 HA PRO A 8 7.571 -6.996 1.805 1.00 0.00 H new ATOM 0 HB2 PRO A 8 9.765 -6.184 3.285 1.00 0.00 H new ATOM 0 HB3 PRO A 8 9.854 -7.377 2.004 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.819 -4.582 2.006 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.262 -5.896 0.934 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.497 -3.717 0.337 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.848 -5.092 -0.691 1.00 0.00 H new ATOM 145 N LEU A 9 7.938 -4.048 3.165 1.00 0.00 N ATOM 146 CA LEU A 9 7.350 -3.152 4.147 1.00 0.00 C ATOM 147 C LEU A 9 7.600 -1.703 3.724 1.00 0.00 C ATOM 148 O LEU A 9 8.714 -1.198 3.854 1.00 0.00 O ATOM 149 CB LEU A 9 7.866 -3.481 5.549 1.00 0.00 C ATOM 150 CG LEU A 9 6.940 -3.111 6.709 1.00 0.00 C ATOM 151 CD1 LEU A 9 6.534 -1.637 6.638 1.00 0.00 C ATOM 152 CD2 LEU A 9 5.724 -4.038 6.758 1.00 0.00 C ATOM 0 H LEU A 9 8.768 -3.683 2.698 1.00 0.00 H new ATOM 0 HA LEU A 9 6.270 -3.290 4.189 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.068 -4.551 5.598 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.818 -2.970 5.693 1.00 0.00 H new ATOM 0 HG LEU A 9 7.488 -3.250 7.641 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.876 -1.400 7.474 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.425 -1.011 6.689 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.012 -1.448 5.700 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.082 -3.753 7.592 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.166 -3.955 5.826 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.056 -5.067 6.892 1.00 0.00 H new ATOM 164 N PHE A 10 6.544 -1.075 3.226 1.00 0.00 N ATOM 165 CA PHE A 10 6.635 0.305 2.783 1.00 0.00 C ATOM 166 C PHE A 10 5.486 1.140 3.352 1.00 0.00 C ATOM 167 O PHE A 10 4.417 1.224 2.749 1.00 0.00 O ATOM 168 CB PHE A 10 6.535 0.293 1.257 1.00 0.00 C ATOM 169 CG PHE A 10 6.991 1.594 0.593 1.00 0.00 C ATOM 170 CD1 PHE A 10 6.096 2.594 0.370 1.00 0.00 C ATOM 171 CD2 PHE A 10 8.291 1.750 0.225 1.00 0.00 C ATOM 172 CE1 PHE A 10 6.519 3.801 -0.246 1.00 0.00 C ATOM 173 CE2 PHE A 10 8.714 2.957 -0.392 1.00 0.00 C ATOM 174 CZ PHE A 10 7.819 3.957 -0.614 1.00 0.00 C ATOM 0 H PHE A 10 5.622 -1.497 3.120 1.00 0.00 H new ATOM 0 HA PHE A 10 7.572 0.745 3.125 1.00 0.00 H new ATOM 0 HB2 PHE A 10 7.136 -0.530 0.870 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.502 0.095 0.972 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.064 2.470 0.662 1.00 0.00 H new ATOM 0 HD2 PHE A 10 9.001 0.956 0.402 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.809 4.595 -0.422 1.00 0.00 H new ATOM 0 HE2 PHE A 10 9.746 3.081 -0.685 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.141 4.875 -1.083 1.00 0.00 H new ATOM 184 N SER A 11 5.745 1.737 4.506 1.00 0.00 N ATOM 185 CA SER A 11 4.746 2.562 5.163 1.00 0.00 C ATOM 186 C SER A 11 4.892 4.018 4.714 1.00 0.00 C ATOM 187 O SER A 11 6.007 4.517 4.568 1.00 0.00 O ATOM 188 CB SER A 11 4.862 2.462 6.685 1.00 0.00 C ATOM 189 OG SER A 11 6.113 2.953 7.159 1.00 0.00 O ATOM 0 H SER A 11 6.633 1.666 5.003 1.00 0.00 H new ATOM 0 HA SER A 11 3.760 2.197 4.877 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.052 3.026 7.148 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.741 1.423 6.990 1.00 0.00 H new ATOM 0 HG SER A 11 6.147 2.873 8.135 1.00 0.00 H new ATOM 195 N LYS A 12 3.751 4.658 4.508 1.00 0.00 N ATOM 196 CA LYS A 12 3.738 6.046 4.079 1.00 0.00 C ATOM 197 C LYS A 12 2.449 6.713 4.563 1.00 0.00 C ATOM 198 O LYS A 12 1.440 6.042 4.775 1.00 0.00 O ATOM 199 CB LYS A 12 3.950 6.142 2.567 1.00 0.00 C ATOM 200 CG LYS A 12 2.614 6.088 1.822 1.00 0.00 C ATOM 201 CD LYS A 12 2.831 5.861 0.324 1.00 0.00 C ATOM 202 CE LYS A 12 3.321 7.139 -0.358 1.00 0.00 C ATOM 203 NZ LYS A 12 3.448 6.931 -1.818 1.00 0.00 N ATOM 0 H LYS A 12 2.828 4.241 4.630 1.00 0.00 H new ATOM 0 HA LYS A 12 4.568 6.591 4.529 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.467 7.071 2.327 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.590 5.325 2.233 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.998 5.286 2.230 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.069 7.019 1.977 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.558 5.063 0.175 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.899 5.533 -0.137 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.625 7.954 -0.160 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.284 7.434 0.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.782 7.808 -2.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.130 6.167 -2.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.522 6.671 -2.213 1.00 0.00 H new ATOM 217 N THR A 13 2.524 8.026 4.724 1.00 0.00 N ATOM 218 CA THR A 13 1.375 8.791 5.178 1.00 0.00 C ATOM 219 C THR A 13 0.554 9.282 3.984 1.00 0.00 C ATOM 220 O THR A 13 1.106 9.825 3.028 1.00 0.00 O ATOM 221 CB THR A 13 1.885 9.924 6.071 1.00 0.00 C ATOM 222 OG1 THR A 13 2.379 9.257 7.230 1.00 0.00 O ATOM 223 CG2 THR A 13 0.754 10.806 6.603 1.00 0.00 C ATOM 0 H THR A 13 3.363 8.579 4.548 1.00 0.00 H new ATOM 0 HA THR A 13 0.697 8.173 5.766 1.00 0.00 H new ATOM 0 HB THR A 13 2.590 10.538 5.510 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.731 9.918 7.863 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.171 11.594 7.230 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.218 11.254 5.766 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.066 10.199 7.192 1.00 0.00 H new ATOM 231 N CYS A 14 -0.751 9.073 4.078 1.00 0.00 N ATOM 232 CA CYS A 14 -1.653 9.487 3.017 1.00 0.00 C ATOM 233 C CYS A 14 -1.492 10.994 2.810 1.00 0.00 C ATOM 234 O CYS A 14 -1.734 11.779 3.726 1.00 0.00 O ATOM 235 CB CYS A 14 -3.102 9.105 3.326 1.00 0.00 C ATOM 236 SG CYS A 14 -3.484 7.325 3.137 1.00 0.00 S ATOM 0 H CYS A 14 -1.205 8.622 4.872 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.397 8.966 2.095 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.332 9.405 4.348 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.761 9.675 2.671 1.00 0.00 H new ATOM 241 N PRO A 15 -1.074 11.362 1.570 1.00 0.00 N ATOM 242 CA PRO A 15 -0.877 12.762 1.231 1.00 0.00 C ATOM 243 C PRO A 15 -2.218 13.470 1.027 1.00 0.00 C ATOM 244 O PRO A 15 -3.232 12.824 0.768 1.00 0.00 O ATOM 245 CB PRO A 15 -0.017 12.746 -0.022 1.00 0.00 C ATOM 246 CG PRO A 15 -0.151 11.347 -0.602 1.00 0.00 C ATOM 247 CD PRO A 15 -0.778 10.460 0.461 1.00 0.00 C ATOM 0 HA PRO A 15 -0.387 13.323 2.027 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.353 13.498 -0.736 1.00 0.00 H new ATOM 0 HB3 PRO A 15 1.023 12.973 0.215 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.770 11.363 -1.499 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.825 10.960 -0.895 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.683 9.978 0.091 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.096 9.667 0.767 1.00 0.00 H new ATOM 255 N ALA A 16 -2.180 14.788 1.152 1.00 0.00 N ATOM 256 CA ALA A 16 -3.379 15.591 0.985 1.00 0.00 C ATOM 257 C ALA A 16 -4.205 15.031 -0.175 1.00 0.00 C ATOM 258 O ALA A 16 -3.677 14.795 -1.261 1.00 0.00 O ATOM 259 CB ALA A 16 -2.988 17.054 0.768 1.00 0.00 C ATOM 0 H ALA A 16 -1.337 15.320 1.367 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.997 15.548 1.882 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.888 17.656 0.643 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.428 17.413 1.632 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.369 17.136 -0.125 1.00 0.00 H new ATOM 265 N GLY A 17 -5.487 14.833 0.095 1.00 0.00 N ATOM 266 CA GLY A 17 -6.391 14.305 -0.912 1.00 0.00 C ATOM 267 C GLY A 17 -6.950 12.945 -0.488 1.00 0.00 C ATOM 268 O GLY A 17 -8.144 12.687 -0.634 1.00 0.00 O ATOM 0 H GLY A 17 -5.921 15.029 0.997 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.211 15.005 -1.073 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.865 14.206 -1.862 1.00 0.00 H new ATOM 272 N LYS A 18 -6.060 12.110 0.028 1.00 0.00 N ATOM 273 CA LYS A 18 -6.449 10.783 0.474 1.00 0.00 C ATOM 274 C LYS A 18 -6.372 10.720 2.001 1.00 0.00 C ATOM 275 O LYS A 18 -5.403 11.188 2.597 1.00 0.00 O ATOM 276 CB LYS A 18 -5.610 9.714 -0.229 1.00 0.00 C ATOM 277 CG LYS A 18 -5.651 9.895 -1.747 1.00 0.00 C ATOM 278 CD LYS A 18 -4.436 10.685 -2.238 1.00 0.00 C ATOM 279 CE LYS A 18 -4.413 10.762 -3.766 1.00 0.00 C ATOM 280 NZ LYS A 18 -3.247 11.548 -4.228 1.00 0.00 N ATOM 0 H LYS A 18 -5.070 12.327 0.147 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.483 10.576 0.198 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.579 9.769 0.120 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.983 8.724 0.033 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.675 8.919 -2.233 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.566 10.415 -2.030 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.459 11.691 -1.820 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.521 10.212 -1.880 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.371 9.757 -4.186 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.334 11.220 -4.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.247 11.590 -5.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.303 12.512 -3.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.371 11.095 -3.900 1.00 0.00 H new ATOM 294 N ASN A 19 -7.406 10.138 2.590 1.00 0.00 N ATOM 295 CA ASN A 19 -7.468 10.007 4.036 1.00 0.00 C ATOM 296 C ASN A 19 -7.996 8.617 4.396 1.00 0.00 C ATOM 297 O ASN A 19 -8.352 8.363 5.546 1.00 0.00 O ATOM 298 CB ASN A 19 -8.414 11.045 4.643 1.00 0.00 C ATOM 299 CG ASN A 19 -7.843 12.457 4.502 1.00 0.00 C ATOM 300 OD1 ASN A 19 -7.168 12.972 5.378 1.00 0.00 O ATOM 301 ND2 ASN A 19 -8.151 13.053 3.353 1.00 0.00 N ATOM 0 H ASN A 19 -8.208 9.752 2.092 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.464 10.160 4.432 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.384 10.990 4.149 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.579 10.819 5.697 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.817 13.998 3.163 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.721 12.565 2.662 1.00 0.00 H new ATOM 308 N LEU A 20 -8.030 7.754 3.392 1.00 0.00 N ATOM 309 CA LEU A 20 -8.509 6.396 3.589 1.00 0.00 C ATOM 310 C LEU A 20 -7.525 5.415 2.948 1.00 0.00 C ATOM 311 O LEU A 20 -6.742 5.795 2.079 1.00 0.00 O ATOM 312 CB LEU A 20 -9.943 6.253 3.074 1.00 0.00 C ATOM 313 CG LEU A 20 -11.012 7.030 3.845 1.00 0.00 C ATOM 314 CD1 LEU A 20 -12.272 7.218 2.997 1.00 0.00 C ATOM 315 CD2 LEU A 20 -11.319 6.358 5.185 1.00 0.00 C ATOM 0 H LEU A 20 -7.734 7.968 2.440 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.551 6.158 4.652 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.968 6.575 2.033 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.209 5.196 3.088 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.620 8.023 4.065 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.016 7.773 3.569 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -12.022 7.772 2.092 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.677 6.243 2.726 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.082 6.930 5.713 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -11.682 5.345 5.009 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.412 6.319 5.789 1.00 0.00 H new ATOM 327 N CYS A 21 -7.598 4.172 3.401 1.00 0.00 N ATOM 328 CA CYS A 21 -6.724 3.134 2.883 1.00 0.00 C ATOM 329 C CYS A 21 -7.559 2.193 2.012 1.00 0.00 C ATOM 330 O CYS A 21 -8.521 1.592 2.487 1.00 0.00 O ATOM 331 CB CYS A 21 -6.007 2.384 4.008 1.00 0.00 C ATOM 332 SG CYS A 21 -5.445 3.437 5.395 1.00 0.00 S ATOM 0 H CYS A 21 -8.249 3.861 4.121 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.938 3.586 2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.677 1.618 4.400 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.143 1.868 3.589 1.00 0.00 H new ATOM 337 N TYR A 22 -7.160 2.094 0.753 1.00 0.00 N ATOM 338 CA TYR A 22 -7.860 1.237 -0.189 1.00 0.00 C ATOM 339 C TYR A 22 -7.068 -0.045 -0.456 1.00 0.00 C ATOM 340 O TYR A 22 -5.842 -0.012 -0.555 1.00 0.00 O ATOM 341 CB TYR A 22 -7.967 2.037 -1.489 1.00 0.00 C ATOM 342 CG TYR A 22 -6.794 1.824 -2.449 1.00 0.00 C ATOM 343 CD1 TYR A 22 -6.679 0.637 -3.144 1.00 0.00 C ATOM 344 CD2 TYR A 22 -5.852 2.818 -2.619 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.576 0.437 -4.048 1.00 0.00 C ATOM 346 CE2 TYR A 22 -4.749 2.617 -3.522 1.00 0.00 C ATOM 347 CZ TYR A 22 -4.665 1.437 -4.192 1.00 0.00 C ATOM 348 OH TYR A 22 -3.623 1.248 -5.045 1.00 0.00 O ATOM 0 H TYR A 22 -6.361 2.593 0.363 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.835 0.949 0.205 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.892 1.764 -1.996 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.037 3.097 -1.246 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.416 -0.141 -3.010 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.942 3.746 -2.075 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.474 -0.486 -4.599 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.005 3.387 -3.664 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.054 2.046 -5.048 1.00 0.00 H new ATOM 358 N LYS A 23 -7.801 -1.143 -0.565 1.00 0.00 N ATOM 359 CA LYS A 23 -7.182 -2.433 -0.819 1.00 0.00 C ATOM 360 C LYS A 23 -8.042 -3.220 -1.811 1.00 0.00 C ATOM 361 O LYS A 23 -9.137 -3.665 -1.472 1.00 0.00 O ATOM 362 CB LYS A 23 -6.928 -3.173 0.495 1.00 0.00 C ATOM 363 CG LYS A 23 -6.753 -4.674 0.255 1.00 0.00 C ATOM 364 CD LYS A 23 -7.975 -5.454 0.744 1.00 0.00 C ATOM 365 CE LYS A 23 -7.927 -5.654 2.260 1.00 0.00 C ATOM 366 NZ LYS A 23 -9.133 -6.374 2.726 1.00 0.00 N ATOM 0 H LYS A 23 -8.817 -1.166 -0.482 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.203 -2.301 -1.279 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.036 -2.772 0.976 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.761 -3.005 1.178 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.600 -4.860 -0.808 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.861 -5.027 0.772 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.885 -4.919 0.473 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.015 -6.423 0.247 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.033 -6.216 2.530 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.858 -4.687 2.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.085 -6.501 3.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.981 -5.823 2.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.182 -7.305 2.264 1.00 0.00 H new ATOM 380 N MET A 24 -7.513 -3.367 -3.017 1.00 0.00 N ATOM 381 CA MET A 24 -8.218 -4.092 -4.060 1.00 0.00 C ATOM 382 C MET A 24 -7.683 -5.519 -4.194 1.00 0.00 C ATOM 383 O MET A 24 -6.474 -5.740 -4.142 1.00 0.00 O ATOM 384 CB MET A 24 -8.054 -3.358 -5.392 1.00 0.00 C ATOM 385 CG MET A 24 -8.752 -4.114 -6.525 1.00 0.00 C ATOM 386 SD MET A 24 -7.538 -4.890 -7.579 1.00 0.00 S ATOM 387 CE MET A 24 -7.057 -3.491 -8.578 1.00 0.00 C ATOM 0 H MET A 24 -6.604 -2.996 -3.295 1.00 0.00 H new ATOM 0 HA MET A 24 -9.273 -4.144 -3.791 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.469 -2.353 -5.311 1.00 0.00 H new ATOM 0 HB3 MET A 24 -6.994 -3.248 -5.622 1.00 0.00 H new ATOM 0 HG2 MET A 24 -9.422 -4.868 -6.112 1.00 0.00 H new ATOM 0 HG3 MET A 24 -9.366 -3.427 -7.108 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.225 -3.773 -9.223 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.901 -3.175 -9.192 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.752 -2.669 -7.930 1.00 0.00 H new ATOM 397 N PHE A 25 -8.609 -6.451 -4.364 1.00 0.00 N ATOM 398 CA PHE A 25 -8.246 -7.850 -4.506 1.00 0.00 C ATOM 399 C PHE A 25 -9.258 -8.594 -5.379 1.00 0.00 C ATOM 400 O PHE A 25 -10.324 -8.065 -5.688 1.00 0.00 O ATOM 401 CB PHE A 25 -8.256 -8.460 -3.102 1.00 0.00 C ATOM 402 CG PHE A 25 -9.551 -8.212 -2.326 1.00 0.00 C ATOM 403 CD1 PHE A 25 -9.803 -6.985 -1.797 1.00 0.00 C ATOM 404 CD2 PHE A 25 -10.451 -9.219 -2.166 1.00 0.00 C ATOM 405 CE1 PHE A 25 -11.005 -6.755 -1.077 1.00 0.00 C ATOM 406 CE2 PHE A 25 -11.653 -8.989 -1.446 1.00 0.00 C ATOM 407 CZ PHE A 25 -11.905 -7.762 -0.916 1.00 0.00 C ATOM 0 H PHE A 25 -9.611 -6.264 -4.407 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.268 -7.934 -4.979 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.093 -9.535 -3.183 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.420 -8.052 -2.534 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -9.089 -6.185 -1.925 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -10.251 -10.194 -2.587 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.205 -5.780 -0.657 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.368 -9.789 -1.319 1.00 0.00 H new ATOM 0 HZ PHE A 25 -12.819 -7.587 -0.368 1.00 0.00 H new ATOM 417 N MET A 26 -8.887 -9.810 -5.754 1.00 0.00 N ATOM 418 CA MET A 26 -9.750 -10.632 -6.586 1.00 0.00 C ATOM 419 C MET A 26 -10.652 -11.522 -5.729 1.00 0.00 C ATOM 420 O MET A 26 -10.169 -12.257 -4.869 1.00 0.00 O ATOM 421 CB MET A 26 -8.892 -11.506 -7.503 1.00 0.00 C ATOM 422 CG MET A 26 -8.606 -10.796 -8.827 1.00 0.00 C ATOM 423 SD MET A 26 -6.968 -10.086 -8.798 1.00 0.00 S ATOM 424 CE MET A 26 -5.997 -11.528 -9.199 1.00 0.00 C ATOM 0 H MET A 26 -8.001 -10.245 -5.497 1.00 0.00 H new ATOM 0 HA MET A 26 -10.382 -9.975 -7.183 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.953 -11.748 -7.006 1.00 0.00 H new ATOM 0 HB3 MET A 26 -9.403 -12.449 -7.695 1.00 0.00 H new ATOM 0 HG2 MET A 26 -8.691 -11.502 -9.653 1.00 0.00 H new ATOM 0 HG3 MET A 26 -9.347 -10.015 -8.998 1.00 0.00 H new ATOM 0 HE1 MET A 26 -4.941 -11.260 -9.223 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.159 -12.297 -8.444 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.297 -11.909 -10.175 1.00 0.00 H new ATOM 434 N VAL A 27 -11.947 -11.426 -5.994 1.00 0.00 N ATOM 435 CA VAL A 27 -12.922 -12.213 -5.258 1.00 0.00 C ATOM 436 C VAL A 27 -12.767 -13.688 -5.633 1.00 0.00 C ATOM 437 O VAL A 27 -13.550 -14.218 -6.420 1.00 0.00 O ATOM 438 CB VAL A 27 -14.331 -11.675 -5.515 1.00 0.00 C ATOM 439 CG1 VAL A 27 -15.384 -12.547 -4.828 1.00 0.00 C ATOM 440 CG2 VAL A 27 -14.450 -10.216 -5.070 1.00 0.00 C ATOM 0 H VAL A 27 -12.344 -10.815 -6.708 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.749 -12.130 -4.185 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.514 -11.713 -6.589 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -16.377 -12.143 -5.026 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -15.322 -13.564 -5.215 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -15.204 -12.556 -3.753 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -15.461 -9.858 -5.264 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.237 -10.142 -4.004 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -13.737 -9.607 -5.625 1.00 0.00 H new ATOM 450 N ALA A 28 -11.752 -14.310 -5.051 1.00 0.00 N ATOM 451 CA ALA A 28 -11.485 -15.714 -5.314 1.00 0.00 C ATOM 452 C ALA A 28 -10.323 -16.182 -4.435 1.00 0.00 C ATOM 453 O ALA A 28 -10.340 -17.299 -3.921 1.00 0.00 O ATOM 454 CB ALA A 28 -11.202 -15.909 -6.805 1.00 0.00 C ATOM 0 H ALA A 28 -11.105 -13.868 -4.398 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.354 -16.323 -5.064 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -11.002 -16.962 -7.003 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -12.068 -15.589 -7.385 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.334 -15.315 -7.091 1.00 0.00 H new ATOM 460 N ALA A 29 -9.343 -15.303 -4.288 1.00 0.00 N ATOM 461 CA ALA A 29 -8.176 -15.611 -3.480 1.00 0.00 C ATOM 462 C ALA A 29 -8.072 -14.601 -2.336 1.00 0.00 C ATOM 463 O ALA A 29 -7.290 -13.654 -2.408 1.00 0.00 O ATOM 464 CB ALA A 29 -6.928 -15.619 -4.366 1.00 0.00 C ATOM 0 H ALA A 29 -9.333 -14.377 -4.715 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.267 -16.603 -3.037 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.052 -15.850 -3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.039 -16.374 -5.145 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.802 -14.639 -4.826 1.00 0.00 H new ATOM 470 N PRO A 30 -8.893 -14.843 -1.279 1.00 0.00 N ATOM 471 CA PRO A 30 -8.901 -13.966 -0.121 1.00 0.00 C ATOM 472 C PRO A 30 -7.661 -14.191 0.747 1.00 0.00 C ATOM 473 O PRO A 30 -7.775 -14.527 1.925 1.00 0.00 O ATOM 474 CB PRO A 30 -10.198 -14.283 0.605 1.00 0.00 C ATOM 475 CG PRO A 30 -10.643 -15.642 0.088 1.00 0.00 C ATOM 476 CD PRO A 30 -9.832 -15.955 -1.159 1.00 0.00 C ATOM 0 HA PRO A 30 -8.860 -12.911 -0.393 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.046 -14.306 1.684 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.953 -13.523 0.406 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.487 -16.409 0.847 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -11.708 -15.633 -0.142 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.309 -16.906 -1.063 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.471 -16.030 -2.039 1.00 0.00 H new ATOM 484 N HIS A 31 -6.504 -13.998 0.130 1.00 0.00 N ATOM 485 CA HIS A 31 -5.243 -14.176 0.831 1.00 0.00 C ATOM 486 C HIS A 31 -4.171 -13.291 0.193 1.00 0.00 C ATOM 487 O HIS A 31 -3.440 -12.593 0.893 1.00 0.00 O ATOM 488 CB HIS A 31 -4.847 -15.653 0.869 1.00 0.00 C ATOM 489 CG HIS A 31 -3.485 -15.908 1.469 1.00 0.00 C ATOM 490 ND1 HIS A 31 -2.500 -16.628 0.815 1.00 0.00 N ATOM 491 CD2 HIS A 31 -2.954 -15.532 2.668 1.00 0.00 C ATOM 492 CE1 HIS A 31 -1.430 -16.677 1.594 1.00 0.00 C ATOM 493 NE2 HIS A 31 -1.713 -15.998 2.742 1.00 0.00 N ATOM 0 H HIS A 31 -6.413 -13.720 -0.847 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.353 -13.862 1.869 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.594 -16.204 1.441 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -4.866 -16.050 -0.146 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.458 -14.953 3.428 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.497 -17.169 1.361 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -1.076 -15.869 3.528 1.00 0.00 H new ATOM 501 N VAL A 32 -4.112 -13.349 -1.130 1.00 0.00 N ATOM 502 CA VAL A 32 -3.142 -12.561 -1.871 1.00 0.00 C ATOM 503 C VAL A 32 -3.827 -11.315 -2.435 1.00 0.00 C ATOM 504 O VAL A 32 -4.752 -11.421 -3.238 1.00 0.00 O ATOM 505 CB VAL A 32 -2.484 -13.422 -2.951 1.00 0.00 C ATOM 506 CG1 VAL A 32 -1.434 -12.623 -3.725 1.00 0.00 C ATOM 507 CG2 VAL A 32 -1.874 -14.688 -2.347 1.00 0.00 C ATOM 0 H VAL A 32 -4.720 -13.930 -1.707 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.342 -12.222 -1.212 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.259 -13.726 -3.655 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.982 -13.258 -4.486 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.908 -11.766 -4.203 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.663 -12.275 -3.038 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.413 -15.282 -3.136 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.118 -14.413 -1.612 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.656 -15.273 -1.862 1.00 0.00 H new ATOM 517 N PRO A 33 -3.334 -10.132 -1.980 1.00 0.00 N ATOM 518 CA PRO A 33 -3.888 -8.867 -2.430 1.00 0.00 C ATOM 519 C PRO A 33 -3.436 -8.547 -3.856 1.00 0.00 C ATOM 520 O PRO A 33 -2.643 -9.284 -4.440 1.00 0.00 O ATOM 521 CB PRO A 33 -3.412 -7.844 -1.412 1.00 0.00 C ATOM 522 CG PRO A 33 -2.234 -8.485 -0.697 1.00 0.00 C ATOM 523 CD PRO A 33 -2.238 -9.968 -1.028 1.00 0.00 C ATOM 0 HA PRO A 33 -4.977 -8.880 -2.482 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.115 -6.916 -1.900 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.206 -7.594 -0.709 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.298 -8.025 -1.015 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -2.313 -8.334 0.380 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.287 -10.280 -1.461 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -2.395 -10.573 -0.135 1.00 0.00 H new ATOM 531 N VAL A 34 -3.959 -7.446 -4.376 1.00 0.00 N ATOM 532 CA VAL A 34 -3.619 -7.019 -5.723 1.00 0.00 C ATOM 533 C VAL A 34 -2.881 -5.681 -5.658 1.00 0.00 C ATOM 534 O VAL A 34 -1.724 -5.586 -6.066 1.00 0.00 O ATOM 535 CB VAL A 34 -4.880 -6.965 -6.588 1.00 0.00 C ATOM 536 CG1 VAL A 34 -4.573 -6.377 -7.967 1.00 0.00 C ATOM 537 CG2 VAL A 34 -5.520 -8.349 -6.713 1.00 0.00 C ATOM 0 H VAL A 34 -4.616 -6.837 -3.889 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.948 -7.737 -6.194 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.597 -6.308 -6.095 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.486 -6.350 -8.562 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.184 -5.365 -7.853 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.830 -6.997 -8.470 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.414 -8.282 -7.333 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.811 -9.038 -7.172 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.792 -8.715 -5.723 1.00 0.00 H new ATOM 547 N LYS A 35 -3.579 -4.680 -5.141 1.00 0.00 N ATOM 548 CA LYS A 35 -3.004 -3.352 -5.018 1.00 0.00 C ATOM 549 C LYS A 35 -3.455 -2.727 -3.696 1.00 0.00 C ATOM 550 O LYS A 35 -4.560 -2.992 -3.225 1.00 0.00 O ATOM 551 CB LYS A 35 -3.343 -2.505 -6.246 1.00 0.00 C ATOM 552 CG LYS A 35 -2.611 -3.021 -7.486 1.00 0.00 C ATOM 553 CD LYS A 35 -2.921 -2.152 -8.707 1.00 0.00 C ATOM 554 CE LYS A 35 -2.010 -0.925 -8.753 1.00 0.00 C ATOM 555 NZ LYS A 35 -0.695 -1.276 -9.335 1.00 0.00 N ATOM 0 H LYS A 35 -4.538 -4.763 -4.803 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.916 -3.409 -4.990 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.419 -2.524 -6.420 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.068 -1.466 -6.063 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.537 -3.027 -7.302 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.906 -4.051 -7.684 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.793 -2.738 -9.617 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.963 -1.834 -8.676 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.478 -0.139 -9.346 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.875 -0.528 -7.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.089 -0.431 -9.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.243 -2.010 -8.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.828 -1.634 -10.302 1.00 0.00 H new ATOM 569 N ARG A 36 -2.577 -1.908 -3.136 1.00 0.00 N ATOM 570 CA ARG A 36 -2.871 -1.242 -1.878 1.00 0.00 C ATOM 571 C ARG A 36 -2.211 0.137 -1.840 1.00 0.00 C ATOM 572 O ARG A 36 -1.009 0.261 -2.073 1.00 0.00 O ATOM 573 CB ARG A 36 -2.378 -2.069 -0.689 1.00 0.00 C ATOM 574 CG ARG A 36 -2.953 -3.487 -0.730 1.00 0.00 C ATOM 575 CD ARG A 36 -2.358 -4.352 0.382 1.00 0.00 C ATOM 576 NE ARG A 36 -3.285 -5.457 0.714 1.00 0.00 N ATOM 577 CZ ARG A 36 -3.194 -6.208 1.820 1.00 0.00 C ATOM 578 NH1 ARG A 36 -2.217 -5.977 2.708 1.00 0.00 N ATOM 579 NH2 ARG A 36 -4.080 -7.189 2.039 1.00 0.00 N ATOM 0 H ARG A 36 -1.662 -1.690 -3.530 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.953 -1.132 -1.806 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.289 -2.114 -0.700 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.668 -1.582 0.242 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.037 -3.447 -0.624 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.744 -3.940 -1.699 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.396 -4.756 0.065 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.172 -3.744 1.267 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.041 -5.660 0.060 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.543 -5.230 2.542 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.148 -6.549 3.550 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.824 -7.364 1.364 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.010 -7.760 2.881 1.00 0.00 H new ATOM 593 N GLY A 37 -3.025 1.140 -1.544 1.00 0.00 N ATOM 594 CA GLY A 37 -2.535 2.506 -1.472 1.00 0.00 C ATOM 595 C GLY A 37 -3.527 3.406 -0.734 1.00 0.00 C ATOM 596 O GLY A 37 -4.357 2.923 0.035 1.00 0.00 O ATOM 0 H GLY A 37 -4.021 1.034 -1.351 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.572 2.524 -0.961 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.369 2.890 -2.478 1.00 0.00 H new ATOM 600 N CYS A 38 -3.409 4.700 -0.993 1.00 0.00 N ATOM 601 CA CYS A 38 -4.285 5.673 -0.362 1.00 0.00 C ATOM 602 C CYS A 38 -5.391 6.037 -1.354 1.00 0.00 C ATOM 603 O CYS A 38 -5.275 5.763 -2.548 1.00 0.00 O ATOM 604 CB CYS A 38 -3.513 6.907 0.109 1.00 0.00 C ATOM 605 SG CYS A 38 -2.435 6.629 1.562 1.00 0.00 S ATOM 0 H CYS A 38 -2.720 5.098 -1.631 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.729 5.239 0.534 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.901 7.272 -0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.227 7.695 0.349 1.00 0.00 H new ATOM 610 N ILE A 39 -6.440 6.647 -0.823 1.00 0.00 N ATOM 611 CA ILE A 39 -7.567 7.051 -1.647 1.00 0.00 C ATOM 612 C ILE A 39 -8.354 8.147 -0.925 1.00 0.00 C ATOM 613 O ILE A 39 -8.240 8.300 0.290 1.00 0.00 O ATOM 614 CB ILE A 39 -8.415 5.836 -2.029 1.00 0.00 C ATOM 615 CG1 ILE A 39 -9.213 6.104 -3.306 1.00 0.00 C ATOM 616 CG2 ILE A 39 -9.316 5.409 -0.868 1.00 0.00 C ATOM 617 CD1 ILE A 39 -9.500 4.802 -4.057 1.00 0.00 C ATOM 0 H ILE A 39 -6.534 6.871 0.168 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.217 7.475 -2.588 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.744 5.003 -2.238 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.152 6.598 -3.055 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.657 6.785 -3.951 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.908 4.544 -1.166 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.701 5.149 -0.007 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.982 6.230 -0.603 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -10.069 5.021 -4.961 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.559 4.323 -4.327 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -10.077 4.133 -3.418 1.00 0.00 H new ATOM 629 N ASP A 40 -9.135 8.882 -1.704 1.00 0.00 N ATOM 630 CA ASP A 40 -9.940 9.959 -1.155 1.00 0.00 C ATOM 631 C ASP A 40 -11.358 9.447 -0.892 1.00 0.00 C ATOM 632 O ASP A 40 -11.849 9.517 0.233 1.00 0.00 O ATOM 633 CB ASP A 40 -10.034 11.131 -2.134 1.00 0.00 C ATOM 634 CG ASP A 40 -10.838 12.331 -1.630 1.00 0.00 C ATOM 635 OD1 ASP A 40 -10.942 12.466 -0.392 1.00 0.00 O ATOM 636 OD2 ASP A 40 -11.332 13.087 -2.495 1.00 0.00 O ATOM 0 H ASP A 40 -9.227 8.752 -2.712 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.467 10.297 -0.233 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -9.025 11.465 -2.376 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -10.483 10.775 -3.061 1.00 0.00 H new ATOM 641 N VAL A 41 -11.976 8.944 -1.951 1.00 0.00 N ATOM 642 CA VAL A 41 -13.328 8.420 -1.849 1.00 0.00 C ATOM 643 C VAL A 41 -13.312 6.918 -2.139 1.00 0.00 C ATOM 644 O VAL A 41 -12.635 6.468 -3.063 1.00 0.00 O ATOM 645 CB VAL A 41 -14.262 9.199 -2.778 1.00 0.00 C ATOM 646 CG1 VAL A 41 -14.039 8.802 -4.238 1.00 0.00 C ATOM 647 CG2 VAL A 41 -15.724 9.004 -2.374 1.00 0.00 C ATOM 0 H VAL A 41 -11.566 8.888 -2.883 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.713 8.551 -0.838 1.00 0.00 H new ATOM 0 HB VAL A 41 -14.026 10.258 -2.679 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -14.715 9.370 -4.877 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -13.008 9.016 -4.520 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -14.235 7.737 -4.359 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -16.367 9.568 -3.050 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -15.979 7.946 -2.430 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -15.870 9.359 -1.354 1.00 0.00 H new ATOM 657 N CYS A 42 -14.065 6.184 -1.334 1.00 0.00 N ATOM 658 CA CYS A 42 -14.146 4.742 -1.493 1.00 0.00 C ATOM 659 C CYS A 42 -15.108 4.439 -2.643 1.00 0.00 C ATOM 660 O CYS A 42 -16.289 4.776 -2.575 1.00 0.00 O ATOM 661 CB CYS A 42 -14.573 4.053 -0.195 1.00 0.00 C ATOM 662 SG CYS A 42 -14.389 2.232 -0.197 1.00 0.00 S ATOM 0 H CYS A 42 -14.625 6.561 -0.569 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.160 4.344 -1.731 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.986 4.463 0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.616 4.299 0.004 1.00 0.00 H new ATOM 667 N PRO A 43 -14.553 3.789 -3.701 1.00 0.00 N ATOM 668 CA PRO A 43 -15.349 3.437 -4.865 1.00 0.00 C ATOM 669 C PRO A 43 -16.259 2.244 -4.565 1.00 0.00 C ATOM 670 O PRO A 43 -16.111 1.589 -3.535 1.00 0.00 O ATOM 671 CB PRO A 43 -14.336 3.151 -5.962 1.00 0.00 C ATOM 672 CG PRO A 43 -13.015 2.900 -5.254 1.00 0.00 C ATOM 673 CD PRO A 43 -13.158 3.374 -3.817 1.00 0.00 C ATOM 0 HA PRO A 43 -16.029 4.234 -5.167 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.634 2.284 -6.552 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.257 3.993 -6.650 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.762 1.840 -5.283 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.207 3.434 -5.753 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.922 2.577 -3.112 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -12.480 4.200 -3.603 1.00 0.00 H new ATOM 681 N LYS A 44 -17.181 1.998 -5.485 1.00 0.00 N ATOM 682 CA LYS A 44 -18.115 0.896 -5.333 1.00 0.00 C ATOM 683 C LYS A 44 -17.418 -0.413 -5.709 1.00 0.00 C ATOM 684 O LYS A 44 -16.518 -0.423 -6.547 1.00 0.00 O ATOM 685 CB LYS A 44 -19.393 1.163 -6.130 1.00 0.00 C ATOM 686 CG LYS A 44 -20.602 0.498 -5.467 1.00 0.00 C ATOM 687 CD LYS A 44 -21.168 1.378 -4.351 1.00 0.00 C ATOM 688 CE LYS A 44 -22.229 0.625 -3.545 1.00 0.00 C ATOM 689 NZ LYS A 44 -23.424 0.364 -4.377 1.00 0.00 N ATOM 0 H LYS A 44 -17.301 2.544 -6.338 1.00 0.00 H new ATOM 0 HA LYS A 44 -18.429 0.803 -4.293 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -19.561 2.237 -6.206 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -19.278 0.786 -7.146 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -21.373 0.311 -6.214 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -20.311 -0.470 -5.059 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -20.362 1.697 -3.690 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -21.604 2.280 -4.780 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -21.818 -0.317 -3.183 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -22.510 1.208 -2.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -24.166 -0.071 -3.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -23.775 1.260 -4.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -23.172 -0.281 -5.153 1.00 0.00 H new ATOM 703 N SER A 45 -17.861 -1.487 -5.071 1.00 0.00 N ATOM 704 CA SER A 45 -17.291 -2.798 -5.328 1.00 0.00 C ATOM 705 C SER A 45 -18.045 -3.482 -6.470 1.00 0.00 C ATOM 706 O SER A 45 -19.160 -3.086 -6.806 1.00 0.00 O ATOM 707 CB SER A 45 -17.326 -3.670 -4.071 1.00 0.00 C ATOM 708 OG SER A 45 -16.299 -3.318 -3.148 1.00 0.00 O ATOM 0 H SER A 45 -18.608 -1.475 -4.377 1.00 0.00 H new ATOM 0 HA SER A 45 -16.248 -2.667 -5.617 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.298 -3.570 -3.587 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.217 -4.717 -4.353 1.00 0.00 H new ATOM 0 HG SER A 45 -16.356 -3.896 -2.359 1.00 0.00 H new ATOM 714 N SER A 46 -17.407 -4.496 -7.035 1.00 0.00 N ATOM 715 CA SER A 46 -18.004 -5.238 -8.132 1.00 0.00 C ATOM 716 C SER A 46 -18.053 -6.729 -7.790 1.00 0.00 C ATOM 717 O SER A 46 -17.664 -7.131 -6.695 1.00 0.00 O ATOM 718 CB SER A 46 -17.229 -5.017 -9.433 1.00 0.00 C ATOM 719 OG SER A 46 -15.908 -5.547 -9.363 1.00 0.00 O ATOM 0 H SER A 46 -16.482 -4.821 -6.754 1.00 0.00 H new ATOM 0 HA SER A 46 -19.020 -4.872 -8.279 1.00 0.00 H new ATOM 0 HB2 SER A 46 -17.765 -5.486 -10.258 1.00 0.00 H new ATOM 0 HB3 SER A 46 -17.181 -3.950 -9.650 1.00 0.00 H new ATOM 0 HG SER A 46 -15.684 -5.744 -8.430 1.00 0.00 H new ATOM 725 N LEU A 47 -18.534 -7.508 -8.748 1.00 0.00 N ATOM 726 CA LEU A 47 -18.639 -8.945 -8.562 1.00 0.00 C ATOM 727 C LEU A 47 -17.298 -9.598 -8.901 1.00 0.00 C ATOM 728 O LEU A 47 -17.021 -10.716 -8.471 1.00 0.00 O ATOM 729 CB LEU A 47 -19.816 -9.504 -9.363 1.00 0.00 C ATOM 730 CG LEU A 47 -21.180 -8.872 -9.082 1.00 0.00 C ATOM 731 CD1 LEU A 47 -22.242 -9.408 -10.044 1.00 0.00 C ATOM 732 CD2 LEU A 47 -21.583 -9.065 -7.618 1.00 0.00 C ATOM 0 H LEU A 47 -18.855 -7.171 -9.655 1.00 0.00 H new ATOM 0 HA LEU A 47 -18.853 -9.180 -7.519 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -19.596 -9.387 -10.424 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.887 -10.574 -9.168 1.00 0.00 H new ATOM 0 HG LEU A 47 -21.101 -7.799 -9.256 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -23.202 -8.942 -9.822 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -21.954 -9.176 -11.069 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -22.327 -10.488 -9.927 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -22.557 -8.606 -7.445 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -21.639 -10.130 -7.393 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -20.841 -8.596 -6.972 1.00 0.00 H new ATOM 744 N LEU A 48 -16.500 -8.871 -9.670 1.00 0.00 N ATOM 745 CA LEU A 48 -15.194 -9.366 -10.072 1.00 0.00 C ATOM 746 C LEU A 48 -14.147 -8.919 -9.051 1.00 0.00 C ATOM 747 O LEU A 48 -13.556 -9.747 -8.359 1.00 0.00 O ATOM 748 CB LEU A 48 -14.877 -8.937 -11.506 1.00 0.00 C ATOM 749 CG LEU A 48 -13.979 -9.882 -12.307 1.00 0.00 C ATOM 750 CD1 LEU A 48 -13.846 -9.415 -13.757 1.00 0.00 C ATOM 751 CD2 LEU A 48 -12.617 -10.048 -11.630 1.00 0.00 C ATOM 0 H LEU A 48 -16.733 -7.944 -10.025 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.186 -10.456 -10.080 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -15.817 -8.818 -12.045 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -14.402 -7.957 -11.474 1.00 0.00 H new ATOM 0 HG LEU A 48 -14.450 -10.865 -12.328 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -13.203 -10.104 -14.304 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -14.831 -9.391 -14.223 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -13.409 -8.416 -13.779 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -11.998 -10.724 -12.219 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -12.126 -9.077 -11.557 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.755 -10.461 -10.631 1.00 0.00 H new ATOM 763 N VAL A 49 -13.949 -7.610 -8.988 1.00 0.00 N ATOM 764 CA VAL A 49 -12.983 -7.043 -8.062 1.00 0.00 C ATOM 765 C VAL A 49 -13.703 -6.607 -6.784 1.00 0.00 C ATOM 766 O VAL A 49 -14.921 -6.434 -6.782 1.00 0.00 O ATOM 767 CB VAL A 49 -12.220 -5.901 -8.737 1.00 0.00 C ATOM 768 CG1 VAL A 49 -11.037 -5.450 -7.878 1.00 0.00 C ATOM 769 CG2 VAL A 49 -11.758 -6.304 -10.139 1.00 0.00 C ATOM 0 H VAL A 49 -14.441 -6.926 -9.563 1.00 0.00 H new ATOM 0 HA VAL A 49 -12.241 -7.790 -7.779 1.00 0.00 H new ATOM 0 HB VAL A 49 -12.901 -5.056 -8.839 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -10.512 -4.638 -8.380 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -11.401 -5.104 -6.911 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -10.355 -6.287 -7.730 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -11.218 -5.475 -10.597 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -11.101 -7.171 -10.070 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -12.625 -6.554 -10.750 1.00 0.00 H new ATOM 779 N LYS A 50 -12.920 -6.443 -5.728 1.00 0.00 N ATOM 780 CA LYS A 50 -13.468 -6.032 -4.447 1.00 0.00 C ATOM 781 C LYS A 50 -12.574 -4.948 -3.840 1.00 0.00 C ATOM 782 O LYS A 50 -11.415 -5.203 -3.517 1.00 0.00 O ATOM 783 CB LYS A 50 -13.669 -7.244 -3.536 1.00 0.00 C ATOM 784 CG LYS A 50 -14.653 -6.925 -2.409 1.00 0.00 C ATOM 785 CD LYS A 50 -15.257 -8.206 -1.829 1.00 0.00 C ATOM 786 CE LYS A 50 -16.103 -7.902 -0.591 1.00 0.00 C ATOM 787 NZ LYS A 50 -16.686 -9.147 -0.043 1.00 0.00 N ATOM 0 H LYS A 50 -11.910 -6.587 -5.733 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.458 -5.594 -4.579 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -14.041 -8.085 -4.121 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -12.712 -7.548 -3.113 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -14.142 -6.371 -1.622 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -15.448 -6.282 -2.787 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.873 -8.696 -2.583 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -14.460 -8.902 -1.567 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -15.488 -7.417 0.167 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -16.899 -7.204 -0.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -17.257 -8.923 0.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -17.289 -9.594 -0.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -15.922 -9.801 0.223 1.00 0.00 H new ATOM 801 N TYR A 51 -13.147 -3.762 -3.703 1.00 0.00 N ATOM 802 CA TYR A 51 -12.417 -2.638 -3.140 1.00 0.00 C ATOM 803 C TYR A 51 -12.903 -2.323 -1.724 1.00 0.00 C ATOM 804 O TYR A 51 -13.879 -1.596 -1.546 1.00 0.00 O ATOM 805 CB TYR A 51 -12.717 -1.443 -4.047 1.00 0.00 C ATOM 806 CG TYR A 51 -11.909 -1.430 -5.346 1.00 0.00 C ATOM 807 CD1 TYR A 51 -12.365 -2.123 -6.450 1.00 0.00 C ATOM 808 CD2 TYR A 51 -10.725 -0.725 -5.415 1.00 0.00 C ATOM 809 CE1 TYR A 51 -11.604 -2.110 -7.672 1.00 0.00 C ATOM 810 CE2 TYR A 51 -9.964 -0.713 -6.637 1.00 0.00 C ATOM 811 CZ TYR A 51 -10.441 -1.406 -7.706 1.00 0.00 C ATOM 812 OH TYR A 51 -9.723 -1.394 -8.861 1.00 0.00 O ATOM 0 H TYR A 51 -14.109 -3.554 -3.972 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.352 -2.862 -3.083 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -13.779 -1.443 -4.292 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -12.517 -0.523 -3.497 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -13.292 -2.674 -6.397 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -10.369 -0.182 -4.552 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -11.949 -2.648 -8.543 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -9.035 -0.166 -6.704 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.917 -0.850 -8.739 1.00 0.00 H new ATOM 822 N VAL A 52 -12.199 -2.886 -0.752 1.00 0.00 N ATOM 823 CA VAL A 52 -12.546 -2.674 0.643 1.00 0.00 C ATOM 824 C VAL A 52 -11.665 -1.564 1.220 1.00 0.00 C ATOM 825 O VAL A 52 -10.439 -1.633 1.136 1.00 0.00 O ATOM 826 CB VAL A 52 -12.435 -3.989 1.415 1.00 0.00 C ATOM 827 CG1 VAL A 52 -12.467 -3.743 2.925 1.00 0.00 C ATOM 828 CG2 VAL A 52 -13.535 -4.966 0.996 1.00 0.00 C ATOM 0 H VAL A 52 -11.390 -3.489 -0.903 1.00 0.00 H new ATOM 0 HA VAL A 52 -13.582 -2.347 0.734 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.474 -4.441 1.169 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -12.386 -4.695 3.450 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.632 -3.101 3.207 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -13.405 -3.258 3.195 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.433 -5.893 1.560 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -14.511 -4.524 1.198 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.447 -5.178 -0.069 1.00 0.00 H new ATOM 838 N CYS A 53 -12.322 -0.568 1.794 1.00 0.00 N ATOM 839 CA CYS A 53 -11.614 0.554 2.385 1.00 0.00 C ATOM 840 C CYS A 53 -11.801 0.495 3.903 1.00 0.00 C ATOM 841 O CYS A 53 -12.719 -0.160 4.393 1.00 0.00 O ATOM 842 CB CYS A 53 -12.083 1.890 1.804 1.00 0.00 C ATOM 843 SG CYS A 53 -12.415 1.869 0.005 1.00 0.00 S ATOM 0 H CYS A 53 -13.338 -0.515 1.863 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.553 0.482 2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -12.991 2.198 2.323 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.326 2.646 2.011 1.00 0.00 H new ATOM 848 N CYS A 54 -10.915 1.188 4.604 1.00 0.00 N ATOM 849 CA CYS A 54 -10.971 1.222 6.055 1.00 0.00 C ATOM 850 C CYS A 54 -10.419 2.569 6.525 1.00 0.00 C ATOM 851 O CYS A 54 -9.525 3.132 5.896 1.00 0.00 O ATOM 852 CB CYS A 54 -10.215 0.047 6.678 1.00 0.00 C ATOM 853 SG CYS A 54 -8.710 -0.465 5.772 1.00 0.00 S ATOM 0 H CYS A 54 -10.155 1.730 4.194 1.00 0.00 H new ATOM 0 HA CYS A 54 -12.005 1.119 6.384 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -9.935 0.313 7.697 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -10.890 -0.806 6.745 1.00 0.00 H new ATOM 858 N ASN A 55 -10.976 3.048 7.629 1.00 0.00 N ATOM 859 CA ASN A 55 -10.551 4.319 8.191 1.00 0.00 C ATOM 860 C ASN A 55 -9.683 4.061 9.424 1.00 0.00 C ATOM 861 O ASN A 55 -9.891 4.670 10.472 1.00 0.00 O ATOM 862 CB ASN A 55 -11.753 5.158 8.626 1.00 0.00 C ATOM 863 CG ASN A 55 -12.593 4.415 9.667 1.00 0.00 C ATOM 864 OD1 ASN A 55 -12.491 3.212 9.840 1.00 0.00 O ATOM 865 ND2 ASN A 55 -13.426 5.197 10.347 1.00 0.00 N ATOM 0 H ASN A 55 -11.718 2.579 8.149 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.994 4.858 7.424 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -11.409 6.105 9.040 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -12.369 5.395 7.758 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -14.030 4.796 11.064 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -13.461 6.197 10.151 1.00 0.00 H new ATOM 872 N THR A 56 -8.728 3.157 9.258 1.00 0.00 N ATOM 873 CA THR A 56 -7.828 2.812 10.345 1.00 0.00 C ATOM 874 C THR A 56 -6.398 2.657 9.824 1.00 0.00 C ATOM 875 O THR A 56 -6.190 2.343 8.653 1.00 0.00 O ATOM 876 CB THR A 56 -8.367 1.550 11.023 1.00 0.00 C ATOM 877 OG1 THR A 56 -9.039 0.854 9.976 1.00 0.00 O ATOM 878 CG2 THR A 56 -9.473 1.857 12.036 1.00 0.00 C ATOM 0 H THR A 56 -8.558 2.653 8.387 1.00 0.00 H new ATOM 0 HA THR A 56 -7.785 3.606 11.090 1.00 0.00 H new ATOM 0 HB THR A 56 -7.550 1.029 11.523 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.418 0.021 10.327 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.820 0.928 12.488 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.083 2.515 12.813 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.304 2.347 11.530 1.00 0.00 H new ATOM 886 N ASP A 57 -5.448 2.886 10.720 1.00 0.00 N ATOM 887 CA ASP A 57 -4.043 2.776 10.365 1.00 0.00 C ATOM 888 C ASP A 57 -3.685 1.302 10.168 1.00 0.00 C ATOM 889 O ASP A 57 -4.318 0.422 10.751 1.00 0.00 O ATOM 890 CB ASP A 57 -3.150 3.335 11.474 1.00 0.00 C ATOM 891 CG ASP A 57 -3.328 4.828 11.756 1.00 0.00 C ATOM 892 OD1 ASP A 57 -3.921 5.504 10.887 1.00 0.00 O ATOM 893 OD2 ASP A 57 -2.868 5.261 12.835 1.00 0.00 O ATOM 0 H ASP A 57 -5.624 3.147 11.690 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.881 3.345 9.450 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.347 2.781 12.392 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.109 3.152 11.208 1.00 0.00 H new ATOM 898 N LYS A 58 -2.672 1.077 9.344 1.00 0.00 N ATOM 899 CA LYS A 58 -2.222 -0.276 9.063 1.00 0.00 C ATOM 900 C LYS A 58 -3.435 -1.205 8.979 1.00 0.00 C ATOM 901 O LYS A 58 -3.439 -2.281 9.575 1.00 0.00 O ATOM 902 CB LYS A 58 -1.179 -0.718 10.091 1.00 0.00 C ATOM 903 CG LYS A 58 -1.730 -0.606 11.514 1.00 0.00 C ATOM 904 CD LYS A 58 -0.758 -1.215 12.528 1.00 0.00 C ATOM 905 CE LYS A 58 -1.296 -1.077 13.954 1.00 0.00 C ATOM 906 NZ LYS A 58 -0.349 -1.671 14.924 1.00 0.00 N ATOM 0 H LYS A 58 -2.150 1.809 8.862 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.720 -0.318 8.096 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.881 -1.748 9.893 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -0.284 -0.103 9.994 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -1.907 0.442 11.758 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.692 -1.114 11.576 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.597 -2.268 12.296 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.210 -0.721 12.451 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -1.454 -0.025 14.189 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -2.265 -1.571 14.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -0.729 -1.569 15.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.218 -2.680 14.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.566 -1.182 14.859 1.00 0.00 H new ATOM 920 N CYS A 59 -4.435 -0.755 8.235 1.00 0.00 N ATOM 921 CA CYS A 59 -5.650 -1.532 8.066 1.00 0.00 C ATOM 922 C CYS A 59 -5.584 -2.239 6.710 1.00 0.00 C ATOM 923 O CYS A 59 -5.828 -3.441 6.620 1.00 0.00 O ATOM 924 CB CYS A 59 -6.902 -0.661 8.194 1.00 0.00 C ATOM 925 SG CYS A 59 -7.217 0.444 6.770 1.00 0.00 S ATOM 0 H CYS A 59 -4.428 0.138 7.743 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.722 -2.275 8.860 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -7.767 -1.310 8.330 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.814 -0.054 9.095 1.00 0.00 H new ATOM 930 N ASN A 60 -5.251 -1.462 5.690 1.00 0.00 N ATOM 931 CA ASN A 60 -5.149 -1.998 4.343 1.00 0.00 C ATOM 932 C ASN A 60 -3.806 -2.712 4.183 1.00 0.00 C ATOM 933 O ASN A 60 -2.900 -2.528 4.996 1.00 0.00 O ATOM 934 CB ASN A 60 -5.218 -0.882 3.299 1.00 0.00 C ATOM 935 CG ASN A 60 -3.874 -0.162 3.177 1.00 0.00 C ATOM 936 OD1 ASN A 60 -3.103 -0.068 4.118 1.00 0.00 O ATOM 937 ND2 ASN A 60 -3.637 0.341 1.968 1.00 0.00 N ATOM 0 H ASN A 60 -5.048 -0.465 5.769 1.00 0.00 H new ATOM 0 HA ASN A 60 -5.980 -2.686 4.191 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.500 -1.300 2.333 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -5.994 -0.168 3.576 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.767 0.841 1.785 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -4.325 0.227 1.224 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -6.991 -11.667 -4.293 1.00 0.00 O HETATM 948 O HOH A 62 -8.965 -20.045 -1.778 1.00 0.00 O