USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 349 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 48 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 58 CYS SG : rot 56:sc= 0.0657 USER MOD Set 2.1: A 17 CYS SG : rot 73:sc= -0.243 USER MOD Set 2.2: A 22 SER OG : rot -126:sc= 0.712 USER MOD Set 2.3: A 35 CYS SG : rot 131:sc= 0.473 USER MOD Set 2.4: A 40 CYS SG : rot -120:sc= 0.535 USER MOD Single : A 13 SER OG : rot 180:sc= -0.0101 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 CYS SG : rot 180:sc= 0.00301 USER MOD Single : A 21 ASN : amide:sc= -0.279 X(o=-0.28,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.015) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.357 K(o=-0.36,f=-1.1) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 TYR OH : rot 180:sc= -0.192 USER MOD Single : A 45 CYS SG : rot -30:sc= 0.92 USER MOD Single : A 46 THR OG1 : rot -20:sc= -0.321! USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.281 X(o=-0.28,f=-0.072) USER MOD Single : A 52 TYR OH : rot 180:sc= -0.758 USER MOD Single : A 53 HIS :FLIP no HD1:sc= -1.62 F(o=-2.6,f=-1.6) USER MOD Single : A 54 THR OG1 : rot -156:sc= -0.729 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 13 -0.126 -15.739 -29.066 1.00 54.55 N ATOM 2 CA SER A 13 -0.371 -16.004 -30.479 1.00 62.22 C ATOM 3 C SER A 13 0.733 -15.403 -31.343 1.00 1.40 C ATOM 4 O SER A 13 0.836 -15.699 -32.535 1.00 3.22 O ATOM 5 CB SER A 13 -1.728 -15.437 -30.898 1.00 43.24 C ATOM 6 OG SER A 13 -1.854 -15.406 -32.310 1.00 61.21 O ATOM 0 HA SER A 13 -0.376 -17.084 -30.626 1.00 62.22 H new ATOM 0 HB2 SER A 13 -2.527 -16.044 -30.472 1.00 43.24 H new ATOM 0 HB3 SER A 13 -1.844 -14.430 -30.497 1.00 43.24 H new ATOM 0 HG SER A 13 -2.731 -15.041 -32.552 1.00 61.21 H new ATOM 12 N LEU A 14 1.556 -14.555 -30.736 1.00 72.42 N ATOM 13 CA LEU A 14 2.653 -13.910 -31.449 1.00 21.44 C ATOM 14 C LEU A 14 3.908 -14.778 -31.415 1.00 53.30 C ATOM 15 O LEU A 14 4.212 -15.410 -30.404 1.00 32.42 O ATOM 16 CB LEU A 14 2.950 -12.540 -30.837 1.00 41.33 C ATOM 17 CG LEU A 14 1.986 -11.414 -31.213 1.00 61.12 C ATOM 18 CD1 LEU A 14 1.922 -11.249 -32.724 1.00 51.12 C ATOM 19 CD2 LEU A 14 0.601 -11.686 -30.646 1.00 11.13 C ATOM 0 H LEU A 14 1.484 -14.298 -29.752 1.00 72.42 H new ATOM 0 HA LEU A 14 2.351 -13.779 -32.488 1.00 21.44 H new ATOM 0 HB2 LEU A 14 2.953 -12.642 -29.752 1.00 41.33 H new ATOM 0 HB3 LEU A 14 3.957 -12.243 -31.132 1.00 41.33 H new ATOM 0 HG LEU A 14 2.357 -10.485 -30.781 1.00 61.12 H new ATOM 0 HD11 LEU A 14 1.231 -10.443 -32.973 1.00 51.12 H new ATOM 0 HD12 LEU A 14 2.914 -11.008 -33.106 1.00 51.12 H new ATOM 0 HD13 LEU A 14 1.575 -12.178 -33.177 1.00 51.12 H new ATOM 0 HD21 LEU A 14 -0.072 -10.874 -30.924 1.00 11.13 H new ATOM 0 HD22 LEU A 14 0.221 -12.625 -31.048 1.00 11.13 H new ATOM 0 HD23 LEU A 14 0.659 -11.753 -29.560 1.00 11.13 H new ATOM 31 N LYS A 15 4.635 -14.800 -32.527 1.00 1.33 N ATOM 32 CA LYS A 15 5.859 -15.585 -32.625 1.00 64.40 C ATOM 33 C LYS A 15 7.044 -14.821 -32.043 1.00 61.14 C ATOM 34 O LYS A 15 6.966 -13.614 -31.818 1.00 41.43 O ATOM 35 CB LYS A 15 6.141 -15.948 -34.085 1.00 20.11 C ATOM 36 CG LYS A 15 5.226 -17.030 -34.630 1.00 42.40 C ATOM 37 CD LYS A 15 5.951 -18.360 -34.760 1.00 32.14 C ATOM 38 CE LYS A 15 6.254 -18.965 -33.398 1.00 34.20 C ATOM 39 NZ LYS A 15 5.848 -20.395 -33.324 1.00 24.40 N ATOM 0 H LYS A 15 4.397 -14.283 -33.373 1.00 1.33 H new ATOM 0 HA LYS A 15 5.721 -16.500 -32.049 1.00 64.40 H new ATOM 0 HB2 LYS A 15 6.038 -15.054 -34.699 1.00 20.11 H new ATOM 0 HB3 LYS A 15 7.175 -16.279 -34.175 1.00 20.11 H new ATOM 0 HG2 LYS A 15 4.366 -17.146 -33.971 1.00 42.40 H new ATOM 0 HG3 LYS A 15 4.842 -16.727 -35.604 1.00 42.40 H new ATOM 0 HD2 LYS A 15 5.341 -19.053 -35.340 1.00 32.14 H new ATOM 0 HD3 LYS A 15 6.881 -18.217 -35.311 1.00 32.14 H new ATOM 0 HE2 LYS A 15 7.321 -18.879 -33.192 1.00 34.20 H new ATOM 0 HE3 LYS A 15 5.733 -18.399 -32.625 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 6.071 -20.771 -32.380 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 4.825 -20.475 -33.496 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 6.364 -20.940 -34.044 1.00 24.40 H new ATOM 53 N ALA A 16 8.141 -15.533 -31.803 1.00 11.23 N ATOM 54 CA ALA A 16 9.343 -14.920 -31.250 1.00 35.12 C ATOM 55 C ALA A 16 10.443 -14.824 -32.301 1.00 51.43 C ATOM 56 O ALA A 16 10.973 -15.840 -32.753 1.00 20.24 O ATOM 57 CB ALA A 16 9.830 -15.709 -30.044 1.00 5.14 C ATOM 0 H ALA A 16 8.222 -16.534 -31.983 1.00 11.23 H new ATOM 0 HA ALA A 16 9.092 -13.908 -30.931 1.00 35.12 H new ATOM 0 HB1 ALA A 16 10.728 -15.240 -29.641 1.00 5.14 H new ATOM 0 HB2 ALA A 16 9.053 -15.722 -29.280 1.00 5.14 H new ATOM 0 HB3 ALA A 16 10.059 -16.731 -30.346 1.00 5.14 H new ATOM 63 N CYS A 17 10.781 -13.599 -32.688 1.00 62.20 N ATOM 64 CA CYS A 17 11.817 -13.371 -33.688 1.00 74.52 C ATOM 65 C CYS A 17 13.094 -14.125 -33.330 1.00 62.20 C ATOM 66 O CYS A 17 13.350 -14.411 -32.160 1.00 40.35 O ATOM 67 CB CYS A 17 12.113 -11.876 -33.815 1.00 41.25 C ATOM 68 SG CYS A 17 13.041 -11.430 -35.301 1.00 12.21 S ATOM 0 H CYS A 17 10.352 -12.748 -32.324 1.00 62.20 H new ATOM 0 HA CYS A 17 11.452 -13.744 -34.645 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.171 -11.328 -33.810 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.674 -11.552 -32.938 1.00 41.25 H new ATOM 0 HG CYS A 17 12.265 -11.519 -36.340 1.00 12.21 H new ATOM 74 N ILE A 18 13.890 -14.446 -34.344 1.00 63.34 N ATOM 75 CA ILE A 18 15.139 -15.168 -34.136 1.00 40.43 C ATOM 76 C ILE A 18 16.256 -14.222 -33.710 1.00 70.44 C ATOM 77 O ILE A 18 17.396 -14.641 -33.511 1.00 15.35 O ATOM 78 CB ILE A 18 15.574 -15.919 -35.409 1.00 24.24 C ATOM 79 CG1 ILE A 18 15.839 -14.930 -36.545 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.512 -16.930 -35.816 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.310 -15.588 -37.823 1.00 72.43 C ATOM 0 H ILE A 18 13.692 -14.217 -35.318 1.00 63.34 H new ATOM 0 HA ILE A 18 14.957 -15.892 -33.342 1.00 40.43 H new ATOM 0 HB ILE A 18 16.498 -16.457 -35.198 1.00 24.24 H new ATOM 0 HG12 ILE A 18 14.926 -14.371 -36.749 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.589 -14.209 -36.220 1.00 11.34 H new ATOM 0 HG21 ILE A 18 14.833 -17.453 -36.717 1.00 41.20 H new ATOM 0 HG22 ILE A 18 14.368 -17.650 -35.011 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.573 -16.412 -36.012 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.478 -14.826 -38.584 1.00 72.43 H new ATOM 0 HD12 ILE A 18 17.240 -16.124 -37.635 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.552 -16.289 -38.172 1.00 72.43 H new ATOM 93 N ARG A 19 15.921 -12.943 -33.572 1.00 35.11 N ATOM 94 CA ARG A 19 16.896 -11.937 -33.169 1.00 51.21 C ATOM 95 C ARG A 19 16.808 -11.664 -31.670 1.00 31.31 C ATOM 96 O ARG A 19 17.717 -12.004 -30.912 1.00 23.30 O ATOM 97 CB ARG A 19 16.673 -10.640 -33.948 1.00 13.22 C ATOM 98 CG ARG A 19 16.744 -10.816 -35.457 1.00 53.33 C ATOM 99 CD ARG A 19 17.212 -9.543 -36.145 1.00 14.43 C ATOM 100 NE ARG A 19 18.668 -9.457 -36.203 1.00 15.31 N ATOM 101 CZ ARG A 19 19.324 -8.649 -37.030 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.655 -7.863 -37.863 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.651 -8.627 -37.025 1.00 0.44 N ATOM 0 H ARG A 19 14.982 -12.579 -33.733 1.00 35.11 H new ATOM 0 HA ARG A 19 17.891 -12.321 -33.393 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.698 -10.230 -33.684 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.420 -9.908 -33.640 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.425 -11.632 -35.698 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.762 -11.097 -35.838 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.806 -9.507 -37.156 1.00 14.43 H new ATOM 0 HD3 ARG A 19 16.819 -8.677 -35.612 1.00 14.43 H new ATOM 0 HE ARG A 19 19.212 -10.049 -35.575 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.635 -7.878 -37.870 1.00 25.50 H new ATOM 0 HH12 ARG A 19 19.160 -7.244 -38.497 1.00 25.50 H new ATOM 0 HH21 ARG A 19 21.169 -9.231 -36.386 1.00 0.44 H new ATOM 0 HH22 ARG A 19 21.153 -8.007 -37.660 1.00 0.44 H new ATOM 117 N CYS A 20 15.707 -11.048 -31.250 1.00 40.24 N ATOM 118 CA CYS A 20 15.500 -10.728 -29.842 1.00 64.12 C ATOM 119 C CYS A 20 14.161 -11.269 -29.353 1.00 61.01 C ATOM 120 O CYS A 20 13.613 -10.789 -28.361 1.00 15.34 O ATOM 121 CB CYS A 20 15.563 -9.215 -29.627 1.00 44.34 C ATOM 122 SG CYS A 20 14.507 -8.267 -30.746 1.00 71.43 S ATOM 0 H CYS A 20 14.945 -10.761 -31.864 1.00 40.24 H new ATOM 0 HA CYS A 20 16.295 -11.202 -29.266 1.00 64.12 H new ATOM 0 HB2 CYS A 20 15.277 -8.993 -28.599 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.594 -8.884 -29.750 1.00 44.34 H new ATOM 0 HG CYS A 20 14.627 -6.999 -30.486 1.00 71.43 H new ATOM 128 N ASN A 21 13.640 -12.268 -30.056 1.00 52.45 N ATOM 129 CA ASN A 21 12.363 -12.872 -29.696 1.00 43.11 C ATOM 130 C ASN A 21 11.282 -11.807 -29.533 1.00 25.21 C ATOM 131 O ASN A 21 10.698 -11.659 -28.460 1.00 11.14 O ATOM 132 CB ASN A 21 12.503 -13.673 -28.399 1.00 25.00 C ATOM 133 CG ASN A 21 13.666 -14.644 -28.443 1.00 63.52 C ATOM 134 OD1 ASN A 21 14.788 -14.302 -28.066 1.00 52.22 O ATOM 135 ND2 ASN A 21 13.405 -15.861 -28.904 1.00 70.13 N ATOM 0 H ASN A 21 14.083 -12.677 -30.879 1.00 52.45 H new ATOM 0 HA ASN A 21 12.068 -13.543 -30.502 1.00 43.11 H new ATOM 0 HB2 ASN A 21 12.638 -12.986 -27.564 1.00 25.00 H new ATOM 0 HB3 ASN A 21 11.581 -14.223 -28.213 1.00 25.00 H new ATOM 0 HD21 ASN A 21 14.149 -16.557 -28.957 1.00 70.13 H new ATOM 0 HD22 ASN A 21 12.460 -16.100 -29.205 1.00 70.13 H new ATOM 142 N SER A 22 11.023 -11.067 -30.607 1.00 72.44 N ATOM 143 CA SER A 22 10.016 -10.012 -30.583 1.00 71.51 C ATOM 144 C SER A 22 8.664 -10.542 -31.052 1.00 60.42 C ATOM 145 O SER A 22 8.569 -11.580 -31.707 1.00 13.13 O ATOM 146 CB SER A 22 10.452 -8.842 -31.467 1.00 40.32 C ATOM 147 OG SER A 22 9.405 -8.437 -32.330 1.00 55.02 O ATOM 0 H SER A 22 11.496 -11.178 -31.504 1.00 72.44 H new ATOM 0 HA SER A 22 9.914 -9.663 -29.555 1.00 71.51 H new ATOM 0 HB2 SER A 22 10.757 -8.003 -30.841 1.00 40.32 H new ATOM 0 HB3 SER A 22 11.322 -9.132 -32.057 1.00 40.32 H new ATOM 0 HG SER A 22 9.724 -8.444 -33.257 1.00 55.02 H new ATOM 153 N PRO A 23 7.593 -9.813 -30.708 1.00 72.43 N ATOM 154 CA PRO A 23 6.226 -10.187 -31.083 1.00 15.11 C ATOM 155 C PRO A 23 5.972 -10.035 -32.579 1.00 53.44 C ATOM 156 O PRO A 23 5.782 -8.926 -33.075 1.00 32.33 O ATOM 157 CB PRO A 23 5.359 -9.207 -30.291 1.00 14.23 C ATOM 158 CG PRO A 23 6.235 -8.024 -30.063 1.00 55.40 C ATOM 159 CD PRO A 23 7.633 -8.565 -29.928 1.00 62.45 C ATOM 0 HA PRO A 23 6.017 -11.234 -30.865 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.462 -8.934 -30.847 1.00 14.23 H new ATOM 0 HB3 PRO A 23 5.029 -9.643 -29.348 1.00 14.23 H new ATOM 0 HG2 PRO A 23 6.167 -7.322 -30.894 1.00 55.40 H new ATOM 0 HG3 PRO A 23 5.937 -7.485 -29.164 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.373 -7.869 -30.322 1.00 62.45 H new ATOM 0 HD3 PRO A 23 7.893 -8.751 -28.886 1.00 62.45 H new ATOM 167 N ALA A 24 5.971 -11.156 -33.292 1.00 62.21 N ATOM 168 CA ALA A 24 5.738 -11.147 -34.731 1.00 41.21 C ATOM 169 C ALA A 24 4.351 -11.685 -35.066 1.00 65.22 C ATOM 170 O ALA A 24 3.944 -12.735 -34.568 1.00 50.24 O ATOM 171 CB ALA A 24 6.808 -11.960 -35.444 1.00 33.23 C ATOM 0 H ALA A 24 6.129 -12.083 -32.896 1.00 62.21 H new ATOM 0 HA ALA A 24 5.792 -10.115 -35.076 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.621 -11.945 -36.518 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.788 -11.530 -35.240 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.782 -12.989 -35.086 1.00 33.23 H new ATOM 177 N LYS A 25 3.629 -10.958 -35.911 1.00 1.21 N ATOM 178 CA LYS A 25 2.286 -11.362 -36.314 1.00 31.24 C ATOM 179 C LYS A 25 2.310 -12.729 -36.990 1.00 23.15 C ATOM 180 O LYS A 25 2.670 -12.848 -38.161 1.00 34.45 O ATOM 181 CB LYS A 25 1.682 -10.323 -37.263 1.00 11.43 C ATOM 182 CG LYS A 25 0.243 -9.965 -36.936 1.00 64.31 C ATOM 183 CD LYS A 25 -0.719 -11.046 -37.400 1.00 22.54 C ATOM 184 CE LYS A 25 -1.342 -11.781 -36.223 1.00 32.22 C ATOM 185 NZ LYS A 25 -2.322 -10.930 -35.493 1.00 72.30 N ATOM 0 H LYS A 25 3.951 -10.086 -36.331 1.00 1.21 H new ATOM 0 HA LYS A 25 1.669 -11.429 -35.418 1.00 31.24 H new ATOM 0 HB2 LYS A 25 2.289 -9.418 -37.231 1.00 11.43 H new ATOM 0 HB3 LYS A 25 1.730 -10.704 -38.283 1.00 11.43 H new ATOM 0 HG2 LYS A 25 0.138 -9.820 -35.861 1.00 64.31 H new ATOM 0 HG3 LYS A 25 -0.015 -9.019 -37.411 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.505 -10.598 -38.008 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -0.190 -11.757 -38.035 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -1.839 -12.683 -36.580 1.00 32.22 H new ATOM 0 HE3 LYS A 25 -0.557 -12.100 -35.538 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -2.786 -11.493 -34.752 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -1.827 -10.125 -35.058 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -3.039 -10.577 -36.159 1.00 72.30 H new ATOM 199 N TYR A 26 1.920 -13.758 -36.245 1.00 14.54 N ATOM 200 CA TYR A 26 1.897 -15.118 -36.771 1.00 5.43 C ATOM 201 C TYR A 26 0.668 -15.342 -37.647 1.00 41.45 C ATOM 202 O TYR A 26 -0.453 -15.016 -37.256 1.00 13.24 O ATOM 203 CB TYR A 26 1.914 -16.131 -35.625 1.00 74.34 C ATOM 204 CG TYR A 26 1.698 -17.558 -36.076 1.00 73.25 C ATOM 205 CD1 TYR A 26 2.321 -18.047 -37.218 1.00 32.24 C ATOM 206 CD2 TYR A 26 0.872 -18.416 -35.362 1.00 43.44 C ATOM 207 CE1 TYR A 26 2.128 -19.351 -37.634 1.00 1.42 C ATOM 208 CE2 TYR A 26 0.674 -19.722 -35.770 1.00 11.23 C ATOM 209 CZ TYR A 26 1.303 -20.183 -36.907 1.00 31.42 C ATOM 210 OH TYR A 26 1.107 -21.483 -37.317 1.00 2.15 O ATOM 0 H TYR A 26 1.616 -13.676 -35.275 1.00 14.54 H new ATOM 0 HA TYR A 26 2.787 -15.259 -37.384 1.00 5.43 H new ATOM 0 HB2 TYR A 26 2.870 -16.064 -35.106 1.00 74.34 H new ATOM 0 HB3 TYR A 26 1.140 -15.865 -34.905 1.00 74.34 H new ATOM 0 HD1 TYR A 26 2.967 -17.397 -37.790 1.00 32.24 H new ATOM 0 HD2 TYR A 26 0.376 -18.057 -34.473 1.00 43.44 H new ATOM 0 HE1 TYR A 26 2.620 -19.716 -38.523 1.00 1.42 H new ATOM 0 HE2 TYR A 26 0.031 -20.377 -35.202 1.00 11.23 H new ATOM 0 HH TYR A 26 0.500 -21.934 -36.694 1.00 2.15 H new ATOM 220 N ASP A 27 0.888 -15.901 -38.831 1.00 73.02 N ATOM 221 CA ASP A 27 -0.200 -16.172 -39.763 1.00 4.15 C ATOM 222 C ASP A 27 -0.193 -17.634 -40.198 1.00 35.32 C ATOM 223 O ASP A 27 0.507 -18.008 -41.139 1.00 41.34 O ATOM 224 CB ASP A 27 -0.090 -15.262 -40.988 1.00 31.34 C ATOM 225 CG ASP A 27 -1.142 -14.169 -40.993 1.00 35.24 C ATOM 226 OD1 ASP A 27 -2.344 -14.504 -40.994 1.00 1.34 O ATOM 227 OD2 ASP A 27 -0.762 -12.980 -40.998 1.00 24.34 O ATOM 0 H ASP A 27 1.810 -16.176 -39.169 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.141 -15.969 -39.252 1.00 4.15 H new ATOM 0 HB2 ASP A 27 0.901 -14.809 -41.013 1.00 31.34 H new ATOM 0 HB3 ASP A 27 -0.189 -15.862 -41.893 1.00 31.34 H new ATOM 232 N CYS A 28 -0.975 -18.456 -39.506 1.00 72.43 N ATOM 233 CA CYS A 28 -1.057 -19.878 -39.819 1.00 42.21 C ATOM 234 C CYS A 28 -1.489 -20.092 -41.266 1.00 42.24 C ATOM 235 O CYS A 28 -1.239 -21.146 -41.850 1.00 13.44 O ATOM 236 CB CYS A 28 -2.036 -20.574 -38.873 1.00 63.42 C ATOM 237 SG CYS A 28 -3.745 -20.007 -39.031 1.00 43.22 S ATOM 0 H CYS A 28 -1.561 -18.162 -38.725 1.00 72.43 H new ATOM 0 HA CYS A 28 -0.066 -20.312 -39.687 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -2.002 -21.648 -39.058 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -1.706 -20.417 -37.846 1.00 63.42 H new ATOM 0 HG CYS A 28 -4.497 -20.656 -38.192 1.00 43.22 H new ATOM 243 N TYR A 29 -2.142 -19.086 -41.838 1.00 21.53 N ATOM 244 CA TYR A 29 -2.615 -19.165 -43.214 1.00 33.20 C ATOM 245 C TYR A 29 -1.490 -19.594 -44.152 1.00 53.22 C ATOM 246 O TYR A 29 -1.651 -20.513 -44.955 1.00 74.22 O ATOM 247 CB TYR A 29 -3.178 -17.814 -43.661 1.00 74.22 C ATOM 248 CG TYR A 29 -4.601 -17.890 -44.165 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.675 -17.861 -43.282 1.00 41.51 C ATOM 250 CD2 TYR A 29 -4.873 -17.989 -45.524 1.00 34.34 C ATOM 251 CE1 TYR A 29 -6.976 -17.930 -43.739 1.00 70.24 C ATOM 252 CE2 TYR A 29 -6.173 -18.056 -45.989 1.00 1.15 C ATOM 253 CZ TYR A 29 -7.221 -18.028 -45.093 1.00 14.31 C ATOM 254 OH TYR A 29 -8.516 -18.096 -45.552 1.00 20.23 O ATOM 0 H TYR A 29 -2.356 -18.206 -41.369 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.406 -19.913 -43.257 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -3.134 -17.117 -42.825 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.543 -17.408 -44.449 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.488 -17.783 -42.221 1.00 41.51 H new ATOM 0 HD2 TYR A 29 -4.055 -18.014 -46.229 1.00 34.34 H new ATOM 0 HE1 TYR A 29 -7.798 -17.907 -43.039 1.00 70.24 H new ATOM 0 HE2 TYR A 29 -6.367 -18.130 -47.049 1.00 1.15 H new ATOM 0 HH TYR A 29 -8.514 -18.160 -46.530 1.00 20.23 H new ATOM 264 N LEU A 30 -0.349 -18.922 -44.043 1.00 4.24 N ATOM 265 CA LEU A 30 0.804 -19.233 -44.880 1.00 14.30 C ATOM 266 C LEU A 30 2.018 -19.588 -44.025 1.00 30.32 C ATOM 267 O LEU A 30 3.143 -19.639 -44.521 1.00 44.31 O ATOM 268 CB LEU A 30 1.135 -18.047 -45.788 1.00 14.34 C ATOM 269 CG LEU A 30 -0.019 -17.505 -46.631 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.478 -16.437 -47.593 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.701 -18.634 -47.390 1.00 31.10 C ATOM 0 H LEU A 30 -0.198 -18.159 -43.383 1.00 4.24 H new ATOM 0 HA LEU A 30 0.552 -20.096 -45.497 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.518 -17.236 -45.168 1.00 14.34 H new ATOM 0 HB3 LEU A 30 1.941 -18.343 -46.459 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.750 -17.050 -45.962 1.00 4.02 H new ATOM 0 HD11 LEU A 30 -0.358 -16.063 -48.185 1.00 62.44 H new ATOM 0 HD12 LEU A 30 0.919 -15.616 -47.028 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.229 -16.866 -48.256 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.520 -18.230 -47.985 1.00 31.10 H new ATOM 0 HD22 LEU A 30 0.021 -19.118 -48.048 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -1.093 -19.364 -46.682 1.00 31.10 H new ATOM 283 N GLN A 31 1.779 -19.831 -42.741 1.00 30.13 N ATOM 284 CA GLN A 31 2.852 -20.182 -41.818 1.00 62.14 C ATOM 285 C GLN A 31 3.972 -19.149 -41.869 1.00 23.35 C ATOM 286 O GLN A 31 5.148 -19.498 -41.987 1.00 45.25 O ATOM 287 CB GLN A 31 3.406 -21.568 -42.151 1.00 64.41 C ATOM 288 CG GLN A 31 2.441 -22.700 -41.835 1.00 15.13 C ATOM 289 CD GLN A 31 1.510 -23.014 -42.989 1.00 31.42 C ATOM 290 OE1 GLN A 31 1.901 -22.934 -44.156 1.00 1.42 O ATOM 291 NE2 GLN A 31 0.272 -23.372 -42.672 1.00 32.40 N ATOM 0 H GLN A 31 0.853 -19.791 -42.316 1.00 30.13 H new ATOM 0 HA GLN A 31 2.440 -20.196 -40.809 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.661 -21.604 -43.210 1.00 64.41 H new ATOM 0 HB3 GLN A 31 4.331 -21.724 -41.595 1.00 64.41 H new ATOM 0 HG2 GLN A 31 3.008 -23.594 -41.578 1.00 15.13 H new ATOM 0 HG3 GLN A 31 1.850 -22.434 -40.959 1.00 15.13 H new ATOM 0 HE21 GLN A 31 -0.009 -23.425 -41.693 1.00 32.40 H new ATOM 0 HE22 GLN A 31 -0.399 -23.594 -43.408 1.00 32.40 H new ATOM 300 N ARG A 32 3.602 -17.875 -41.778 1.00 62.41 N ATOM 301 CA ARG A 32 4.575 -16.791 -41.816 1.00 24.12 C ATOM 302 C ARG A 32 4.443 -15.900 -40.584 1.00 22.40 C ATOM 303 O ARG A 32 3.407 -15.890 -39.921 1.00 34.44 O ATOM 304 CB ARG A 32 4.393 -15.956 -43.085 1.00 34.23 C ATOM 305 CG ARG A 32 3.238 -14.972 -43.005 1.00 2.22 C ATOM 306 CD ARG A 32 2.711 -14.619 -44.387 1.00 13.30 C ATOM 307 NE ARG A 32 3.686 -13.861 -45.168 1.00 43.31 N ATOM 308 CZ ARG A 32 3.864 -12.550 -45.048 1.00 52.04 C ATOM 309 NH1 ARG A 32 3.136 -11.855 -44.184 1.00 74.14 N ATOM 310 NH2 ARG A 32 4.770 -11.931 -45.794 1.00 70.13 N ATOM 0 H ARG A 32 2.634 -17.569 -41.677 1.00 62.41 H new ATOM 0 HA ARG A 32 5.572 -17.231 -41.820 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.314 -15.407 -43.284 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.231 -16.625 -43.930 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.434 -15.400 -42.406 1.00 2.22 H new ATOM 0 HG3 ARG A 32 3.566 -14.065 -42.497 1.00 2.22 H new ATOM 0 HD2 ARG A 32 2.451 -15.533 -44.920 1.00 13.30 H new ATOM 0 HD3 ARG A 32 1.795 -14.037 -44.288 1.00 13.30 H new ATOM 0 HE ARG A 32 4.261 -14.366 -45.842 1.00 43.31 H new ATOM 0 HH11 ARG A 32 2.438 -12.327 -43.610 1.00 74.14 H new ATOM 0 HH12 ARG A 32 3.275 -10.849 -44.094 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.331 -12.462 -46.461 1.00 70.13 H new ATOM 0 HH22 ARG A 32 4.906 -10.924 -45.701 1.00 70.13 H new ATOM 324 N ALA A 33 5.500 -15.152 -40.286 1.00 72.40 N ATOM 325 CA ALA A 33 5.502 -14.256 -39.136 1.00 21.14 C ATOM 326 C ALA A 33 6.120 -12.907 -39.491 1.00 52.21 C ATOM 327 O ALA A 33 7.163 -12.843 -40.142 1.00 45.10 O ATOM 328 CB ALA A 33 6.250 -14.891 -37.973 1.00 72.44 C ATOM 0 H ALA A 33 6.366 -15.149 -40.825 1.00 72.40 H new ATOM 0 HA ALA A 33 4.467 -14.085 -38.839 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.243 -14.211 -37.121 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.764 -15.826 -37.695 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.280 -15.092 -38.269 1.00 72.44 H new ATOM 334 N THR A 34 5.469 -11.832 -39.060 1.00 23.15 N ATOM 335 CA THR A 34 5.952 -10.484 -39.335 1.00 33.41 C ATOM 336 C THR A 34 6.387 -9.785 -38.052 1.00 5.30 C ATOM 337 O THR A 34 5.554 -9.391 -37.235 1.00 54.04 O ATOM 338 CB THR A 34 4.875 -9.631 -40.031 1.00 43.13 C ATOM 339 OG1 THR A 34 3.754 -10.450 -40.383 1.00 65.22 O ATOM 340 CG2 THR A 34 5.435 -8.966 -41.279 1.00 71.24 C ATOM 0 H THR A 34 4.605 -11.868 -38.519 1.00 23.15 H new ATOM 0 HA THR A 34 6.809 -10.585 -40.000 1.00 33.41 H new ATOM 0 HB THR A 34 4.554 -8.854 -39.338 1.00 43.13 H new ATOM 0 HG1 THR A 34 3.073 -9.900 -40.824 1.00 65.22 H new ATOM 0 HG21 THR A 34 4.656 -8.369 -41.754 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.270 -8.321 -41.004 1.00 71.24 H new ATOM 0 HG23 THR A 34 5.781 -9.731 -41.975 1.00 71.24 H new ATOM 348 N CYS A 35 7.696 -9.632 -37.882 1.00 73.14 N ATOM 349 CA CYS A 35 8.242 -8.980 -36.698 1.00 75.31 C ATOM 350 C CYS A 35 7.693 -7.564 -36.556 1.00 1.03 C ATOM 351 O CYS A 35 8.020 -6.677 -37.346 1.00 30.33 O ATOM 352 CB CYS A 35 9.769 -8.943 -36.768 1.00 1.31 C ATOM 353 SG CYS A 35 10.566 -8.402 -35.238 1.00 73.42 S ATOM 0 H CYS A 35 8.398 -9.951 -38.549 1.00 73.14 H new ATOM 0 HA CYS A 35 7.940 -9.557 -35.824 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.134 -9.938 -37.023 1.00 1.31 H new ATOM 0 HB3 CYS A 35 10.069 -8.276 -37.576 1.00 1.31 H new ATOM 0 HG CYS A 35 11.513 -9.235 -34.924 1.00 73.42 H new ATOM 359 N LYS A 36 6.856 -7.358 -35.544 1.00 32.33 N ATOM 360 CA LYS A 36 6.260 -6.050 -35.298 1.00 1.23 C ATOM 361 C LYS A 36 7.331 -5.020 -34.950 1.00 72.43 C ATOM 362 O LYS A 36 7.145 -3.822 -35.160 1.00 75.23 O ATOM 363 CB LYS A 36 5.237 -6.139 -34.163 1.00 33.23 C ATOM 364 CG LYS A 36 3.983 -6.912 -34.535 1.00 74.31 C ATOM 365 CD LYS A 36 3.061 -6.087 -35.418 1.00 42.52 C ATOM 366 CE LYS A 36 2.691 -6.837 -36.689 1.00 43.52 C ATOM 367 NZ LYS A 36 2.147 -5.925 -37.733 1.00 24.20 N ATOM 0 H LYS A 36 6.575 -8.081 -34.881 1.00 32.33 H new ATOM 0 HA LYS A 36 5.756 -5.731 -36.210 1.00 1.23 H new ATOM 0 HB2 LYS A 36 5.704 -6.614 -33.300 1.00 33.23 H new ATOM 0 HB3 LYS A 36 4.956 -5.131 -33.859 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.261 -7.829 -35.054 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.453 -7.206 -33.629 1.00 74.31 H new ATOM 0 HD2 LYS A 36 2.156 -5.835 -34.866 1.00 42.52 H new ATOM 0 HD3 LYS A 36 3.548 -5.147 -35.677 1.00 42.52 H new ATOM 0 HE2 LYS A 36 3.571 -7.350 -37.077 1.00 43.52 H new ATOM 0 HE3 LYS A 36 1.952 -7.604 -36.456 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 1.907 -6.474 -38.583 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 1.293 -5.455 -37.372 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 2.861 -5.208 -37.974 1.00 24.20 H new ATOM 381 N ARG A 37 8.453 -5.497 -34.420 1.00 23.51 N ATOM 382 CA ARG A 37 9.554 -4.617 -34.045 1.00 24.52 C ATOM 383 C ARG A 37 9.952 -3.716 -35.210 1.00 41.40 C ATOM 384 O ARG A 37 10.391 -4.196 -36.255 1.00 10.41 O ATOM 385 CB ARG A 37 10.760 -5.441 -33.588 1.00 54.40 C ATOM 386 CG ARG A 37 11.517 -4.819 -32.426 1.00 3.43 C ATOM 387 CD ARG A 37 11.955 -3.399 -32.743 1.00 15.42 C ATOM 388 NE ARG A 37 12.692 -2.793 -31.637 1.00 74.32 N ATOM 389 CZ ARG A 37 13.978 -3.022 -31.398 1.00 41.30 C ATOM 390 NH1 ARG A 37 14.667 -3.837 -32.184 1.00 71.50 N ATOM 391 NH2 ARG A 37 14.578 -2.433 -30.371 1.00 51.00 N ATOM 0 H ARG A 37 8.623 -6.487 -34.241 1.00 23.51 H new ATOM 0 HA ARG A 37 9.218 -3.988 -33.221 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.421 -6.436 -33.299 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.442 -5.568 -34.429 1.00 54.40 H new ATOM 0 HG2 ARG A 37 10.885 -4.816 -31.538 1.00 3.43 H new ATOM 0 HG3 ARG A 37 12.391 -5.427 -32.193 1.00 3.43 H new ATOM 0 HD2 ARG A 37 12.580 -3.403 -33.636 1.00 15.42 H new ATOM 0 HD3 ARG A 37 11.079 -2.792 -32.970 1.00 15.42 H new ATOM 0 HE ARG A 37 12.191 -2.159 -31.014 1.00 74.32 H new ATOM 0 HH11 ARG A 37 14.210 -4.290 -32.975 1.00 71.50 H new ATOM 0 HH12 ARG A 37 15.655 -4.011 -31.998 1.00 71.50 H new ATOM 0 HH21 ARG A 37 14.051 -1.804 -29.765 1.00 51.00 H new ATOM 0 HH22 ARG A 37 15.566 -2.609 -30.188 1.00 51.00 H new ATOM 405 N GLU A 38 9.793 -2.410 -35.022 1.00 11.22 N ATOM 406 CA GLU A 38 10.134 -1.443 -36.058 1.00 72.42 C ATOM 407 C GLU A 38 11.552 -1.677 -36.575 1.00 51.14 C ATOM 408 O GLU A 38 11.786 -1.708 -37.783 1.00 12.24 O ATOM 409 CB GLU A 38 10.006 -0.017 -35.518 1.00 2.35 C ATOM 410 CG GLU A 38 8.573 0.395 -35.226 1.00 42.51 C ATOM 411 CD GLU A 38 8.390 1.901 -35.211 1.00 73.45 C ATOM 412 OE1 GLU A 38 8.508 2.523 -36.287 1.00 11.11 O ATOM 413 OE2 GLU A 38 8.129 2.456 -34.124 1.00 1.51 O ATOM 0 H GLU A 38 9.430 -1.998 -34.162 1.00 11.22 H new ATOM 0 HA GLU A 38 9.437 -1.575 -36.886 1.00 72.42 H new ATOM 0 HB2 GLU A 38 10.594 0.071 -34.605 1.00 2.35 H new ATOM 0 HB3 GLU A 38 10.435 0.677 -36.241 1.00 2.35 H new ATOM 0 HG2 GLU A 38 7.914 -0.040 -35.977 1.00 42.51 H new ATOM 0 HG3 GLU A 38 8.271 -0.014 -34.262 1.00 42.51 H new ATOM 420 N GLY A 39 12.493 -1.840 -35.651 1.00 41.14 N ATOM 421 CA GLY A 39 13.875 -2.067 -36.031 1.00 53.24 C ATOM 422 C GLY A 39 14.023 -3.210 -37.016 1.00 45.11 C ATOM 423 O GLY A 39 14.942 -3.215 -37.837 1.00 31.14 O ATOM 0 H GLY A 39 12.323 -1.819 -34.645 1.00 41.14 H new ATOM 0 HA2 GLY A 39 14.282 -1.157 -36.471 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.464 -2.281 -35.139 1.00 53.24 H new ATOM 427 N CYS A 40 13.121 -4.181 -36.934 1.00 64.25 N ATOM 428 CA CYS A 40 13.158 -5.336 -37.824 1.00 15.44 C ATOM 429 C CYS A 40 12.143 -5.185 -38.953 1.00 64.11 C ATOM 430 O CYS A 40 12.498 -4.836 -40.078 1.00 5.04 O ATOM 431 CB CYS A 40 12.880 -6.619 -37.040 1.00 52.50 C ATOM 432 SG CYS A 40 14.348 -7.631 -36.734 1.00 3.34 S ATOM 0 H CYS A 40 12.355 -4.192 -36.261 1.00 64.25 H new ATOM 0 HA CYS A 40 14.155 -5.395 -38.261 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.427 -6.357 -36.084 1.00 52.50 H new ATOM 0 HB3 CYS A 40 12.149 -7.215 -37.586 1.00 52.50 H new ATOM 0 HG CYS A 40 14.187 -8.803 -37.272 1.00 3.34 H new ATOM 438 N GLY A 41 10.877 -5.453 -38.644 1.00 63.34 N ATOM 439 CA GLY A 41 9.831 -5.343 -39.643 1.00 1.13 C ATOM 440 C GLY A 41 10.181 -6.062 -40.931 1.00 72.40 C ATOM 441 O GLY A 41 10.312 -5.436 -41.983 1.00 30.33 O ATOM 0 H GLY A 41 10.558 -5.744 -37.720 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.905 -5.754 -39.241 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.646 -4.290 -39.857 1.00 1.13 H new ATOM 445 N PHE A 42 10.334 -7.379 -40.849 1.00 73.22 N ATOM 446 CA PHE A 42 10.674 -8.184 -42.016 1.00 70.21 C ATOM 447 C PHE A 42 9.791 -9.425 -42.098 1.00 50.02 C ATOM 448 O PHE A 42 9.372 -9.970 -41.076 1.00 63.35 O ATOM 449 CB PHE A 42 12.147 -8.595 -41.968 1.00 1.45 C ATOM 450 CG PHE A 42 12.464 -9.559 -40.861 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.347 -9.174 -39.534 1.00 3.45 C ATOM 452 CD2 PHE A 42 12.879 -10.850 -41.145 1.00 43.14 C ATOM 453 CE1 PHE A 42 12.639 -10.059 -38.513 1.00 1.23 C ATOM 454 CE2 PHE A 42 13.171 -11.740 -40.128 1.00 70.54 C ATOM 455 CZ PHE A 42 13.050 -11.343 -38.810 1.00 63.12 C ATOM 0 H PHE A 42 10.228 -7.912 -39.986 1.00 73.22 H new ATOM 0 HA PHE A 42 10.502 -7.578 -42.906 1.00 70.21 H new ATOM 0 HB2 PHE A 42 12.421 -9.046 -42.922 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.761 -7.703 -41.849 1.00 1.45 H new ATOM 0 HD1 PHE A 42 12.024 -8.171 -39.295 1.00 3.45 H new ATOM 0 HD2 PHE A 42 12.976 -11.165 -42.174 1.00 43.14 H new ATOM 0 HE1 PHE A 42 12.546 -9.746 -37.484 1.00 1.23 H new ATOM 0 HE2 PHE A 42 13.493 -12.744 -40.363 1.00 70.54 H new ATOM 0 HZ PHE A 42 13.277 -12.036 -38.013 1.00 63.12 H new ATOM 465 N ASP A 43 9.510 -9.865 -43.320 1.00 10.15 N ATOM 466 CA ASP A 43 8.677 -11.041 -43.536 1.00 22.42 C ATOM 467 C ASP A 43 9.523 -12.310 -43.558 1.00 12.33 C ATOM 468 O ASP A 43 10.626 -12.323 -44.106 1.00 53.25 O ATOM 469 CB ASP A 43 7.900 -10.908 -44.847 1.00 53.24 C ATOM 470 CG ASP A 43 8.733 -11.289 -46.055 1.00 30.14 C ATOM 471 OD1 ASP A 43 9.847 -10.744 -46.202 1.00 33.01 O ATOM 472 OD2 ASP A 43 8.272 -12.131 -46.854 1.00 54.03 O ATOM 0 H ASP A 43 9.847 -9.424 -44.176 1.00 10.15 H new ATOM 0 HA ASP A 43 7.970 -11.112 -42.709 1.00 22.42 H new ATOM 0 HB2 ASP A 43 7.014 -11.541 -44.806 1.00 53.24 H new ATOM 0 HB3 ASP A 43 7.553 -9.881 -44.958 1.00 53.24 H new ATOM 477 N TYR A 44 9.000 -13.375 -42.960 1.00 2.32 N ATOM 478 CA TYR A 44 9.709 -14.647 -42.907 1.00 44.10 C ATOM 479 C TYR A 44 8.764 -15.781 -42.518 1.00 75.24 C ATOM 480 O TYR A 44 7.742 -15.557 -41.869 1.00 34.10 O ATOM 481 CB TYR A 44 10.867 -14.569 -41.913 1.00 33.51 C ATOM 482 CG TYR A 44 10.443 -14.163 -40.519 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.176 -12.834 -40.214 1.00 1.20 C ATOM 484 CD2 TYR A 44 10.310 -15.107 -39.509 1.00 33.54 C ATOM 485 CE1 TYR A 44 9.789 -12.457 -38.942 1.00 42.45 C ATOM 486 CE2 TYR A 44 9.922 -14.740 -38.236 1.00 41.44 C ATOM 487 CZ TYR A 44 9.663 -13.414 -37.956 1.00 43.31 C ATOM 488 OH TYR A 44 9.277 -13.044 -36.688 1.00 24.35 O ATOM 0 H TYR A 44 8.087 -13.382 -42.505 1.00 2.32 H new ATOM 0 HA TYR A 44 10.107 -14.854 -43.901 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.360 -15.540 -41.865 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.604 -13.855 -42.282 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.273 -12.083 -40.984 1.00 1.20 H new ATOM 0 HD2 TYR A 44 10.514 -16.146 -39.723 1.00 33.54 H new ATOM 0 HE1 TYR A 44 9.586 -11.419 -38.721 1.00 42.45 H new ATOM 0 HE2 TYR A 44 9.822 -15.487 -37.463 1.00 41.44 H new ATOM 0 HH TYR A 44 9.235 -13.837 -36.114 1.00 24.35 H new ATOM 498 N CYS A 45 9.115 -16.998 -42.918 1.00 24.21 N ATOM 499 CA CYS A 45 8.300 -18.168 -42.611 1.00 33.24 C ATOM 500 C CYS A 45 8.569 -18.661 -41.193 1.00 42.22 C ATOM 501 O CYS A 45 9.703 -18.626 -40.715 1.00 42.24 O ATOM 502 CB CYS A 45 8.581 -19.288 -43.615 1.00 65.31 C ATOM 503 SG CYS A 45 7.095 -19.987 -44.375 1.00 72.22 S ATOM 0 H CYS A 45 9.958 -17.200 -43.455 1.00 24.21 H new ATOM 0 HA CYS A 45 7.251 -17.879 -42.683 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.231 -18.903 -44.400 1.00 65.31 H new ATOM 0 HB3 CYS A 45 9.128 -20.085 -43.111 1.00 65.31 H new ATOM 0 HG CYS A 45 6.100 -19.900 -43.543 1.00 72.22 H new ATOM 509 N THR A 46 7.516 -19.121 -40.524 1.00 45.13 N ATOM 510 CA THR A 46 7.637 -19.619 -39.159 1.00 53.23 C ATOM 511 C THR A 46 8.042 -21.088 -39.143 1.00 75.43 C ATOM 512 O THR A 46 8.307 -21.660 -38.086 1.00 12.30 O ATOM 513 CB THR A 46 6.318 -19.454 -38.382 1.00 33.02 C ATOM 514 OG1 THR A 46 6.439 -20.040 -37.080 1.00 50.32 O ATOM 515 CG2 THR A 46 5.164 -20.103 -39.130 1.00 60.34 C ATOM 0 H THR A 46 6.571 -19.159 -40.905 1.00 45.13 H new ATOM 0 HA THR A 46 8.413 -19.026 -38.674 1.00 53.23 H new ATOM 0 HB THR A 46 6.112 -18.388 -38.283 1.00 33.02 H new ATOM 0 HG1 THR A 46 7.180 -20.681 -37.077 1.00 50.32 H new ATOM 0 HG21 THR A 46 4.243 -19.973 -38.561 1.00 60.34 H new ATOM 0 HG22 THR A 46 5.055 -19.635 -40.108 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.365 -21.167 -39.257 1.00 60.34 H new ATOM 523 N LYS A 47 8.091 -21.696 -40.324 1.00 73.01 N ATOM 524 CA LYS A 47 8.465 -23.100 -40.449 1.00 3.20 C ATOM 525 C LYS A 47 9.981 -23.254 -40.514 1.00 40.13 C ATOM 526 O LYS A 47 10.542 -24.202 -39.963 1.00 32.23 O ATOM 527 CB LYS A 47 7.825 -23.712 -41.696 1.00 12.33 C ATOM 528 CG LYS A 47 6.345 -23.400 -41.836 1.00 54.30 C ATOM 529 CD LYS A 47 5.524 -24.094 -40.762 1.00 42.31 C ATOM 530 CE LYS A 47 4.972 -25.422 -41.255 1.00 5.03 C ATOM 531 NZ LYS A 47 4.556 -26.303 -40.129 1.00 41.35 N ATOM 0 H LYS A 47 7.876 -21.237 -41.209 1.00 73.01 H new ATOM 0 HA LYS A 47 8.101 -23.627 -39.567 1.00 3.20 H new ATOM 0 HB2 LYS A 47 8.350 -23.348 -42.579 1.00 12.33 H new ATOM 0 HB3 LYS A 47 7.959 -24.793 -41.669 1.00 12.33 H new ATOM 0 HG2 LYS A 47 6.192 -22.323 -41.773 1.00 54.30 H new ATOM 0 HG3 LYS A 47 5.998 -23.714 -42.820 1.00 54.30 H new ATOM 0 HD2 LYS A 47 6.143 -24.261 -39.880 1.00 42.31 H new ATOM 0 HD3 LYS A 47 4.701 -23.447 -40.457 1.00 42.31 H new ATOM 0 HE2 LYS A 47 4.118 -25.240 -41.908 1.00 5.03 H new ATOM 0 HE3 LYS A 47 5.729 -25.930 -41.853 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 4.185 -27.198 -40.507 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 5.376 -26.498 -39.519 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 3.816 -25.829 -39.573 1.00 41.35 H new ATOM 545 N CYS A 48 10.638 -22.317 -41.190 1.00 22.31 N ATOM 546 CA CYS A 48 12.089 -22.349 -41.327 1.00 44.21 C ATOM 547 C CYS A 48 12.725 -21.132 -40.662 1.00 62.21 C ATOM 548 O CYS A 48 13.950 -21.035 -40.561 1.00 41.41 O ATOM 549 CB CYS A 48 12.482 -22.403 -42.804 1.00 21.14 C ATOM 550 SG CYS A 48 11.580 -23.642 -43.763 1.00 44.03 S ATOM 0 H CYS A 48 10.188 -21.526 -41.651 1.00 22.31 H new ATOM 0 HA CYS A 48 12.457 -23.246 -40.828 1.00 44.21 H new ATOM 0 HB2 CYS A 48 12.315 -21.422 -43.249 1.00 21.14 H new ATOM 0 HB3 CYS A 48 13.550 -22.609 -42.877 1.00 21.14 H new ATOM 0 HG CYS A 48 11.980 -23.610 -44.999 1.00 44.03 H new ATOM 556 N LEU A 49 11.886 -20.205 -40.213 1.00 50.22 N ATOM 557 CA LEU A 49 12.367 -18.992 -39.560 1.00 13.21 C ATOM 558 C LEU A 49 13.312 -18.219 -40.474 1.00 25.14 C ATOM 559 O LEU A 49 14.198 -17.503 -40.005 1.00 12.53 O ATOM 560 CB LEU A 49 13.076 -19.340 -38.251 1.00 40.10 C ATOM 561 CG LEU A 49 12.170 -19.644 -37.056 1.00 52.43 C ATOM 562 CD1 LEU A 49 13.001 -19.990 -35.831 1.00 14.02 C ATOM 563 CD2 LEU A 49 11.255 -18.464 -36.768 1.00 44.23 C ATOM 0 H LEU A 49 10.871 -20.270 -40.289 1.00 50.22 H new ATOM 0 HA LEU A 49 11.505 -18.361 -39.342 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.715 -20.206 -38.426 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.730 -18.510 -37.984 1.00 40.10 H new ATOM 0 HG LEU A 49 11.550 -20.506 -37.303 1.00 52.43 H new ATOM 0 HD11 LEU A 49 12.340 -20.203 -34.991 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.613 -20.867 -36.042 1.00 14.02 H new ATOM 0 HD13 LEU A 49 13.647 -19.149 -35.580 1.00 14.02 H new ATOM 0 HD21 LEU A 49 10.618 -18.698 -35.915 1.00 44.23 H new ATOM 0 HD22 LEU A 49 11.857 -17.584 -36.541 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.634 -18.264 -37.641 1.00 44.23 H new ATOM 575 N CYS A 50 13.116 -18.365 -41.780 1.00 33.02 N ATOM 576 CA CYS A 50 13.950 -17.679 -42.760 1.00 23.04 C ATOM 577 C CYS A 50 13.103 -16.806 -43.679 1.00 52.34 C ATOM 578 O CYS A 50 11.875 -16.853 -43.637 1.00 11.33 O ATOM 579 CB CYS A 50 14.741 -18.694 -43.587 1.00 4.21 C ATOM 580 SG CYS A 50 16.461 -18.224 -43.885 1.00 43.42 S ATOM 0 H CYS A 50 12.387 -18.952 -42.184 1.00 33.02 H new ATOM 0 HA CYS A 50 14.647 -17.038 -42.221 1.00 23.04 H new ATOM 0 HB2 CYS A 50 14.722 -19.657 -43.076 1.00 4.21 H new ATOM 0 HB3 CYS A 50 14.242 -18.833 -44.546 1.00 4.21 H new ATOM 0 HG CYS A 50 17.047 -19.146 -44.590 1.00 43.42 H new ATOM 586 N ASN A 51 13.769 -16.008 -44.508 1.00 4.31 N ATOM 587 CA ASN A 51 13.076 -15.122 -45.436 1.00 50.42 C ATOM 588 C ASN A 51 12.024 -15.886 -46.236 1.00 63.31 C ATOM 589 O ASN A 51 12.294 -16.963 -46.766 1.00 45.33 O ATOM 590 CB ASN A 51 14.077 -14.463 -46.388 1.00 31.11 C ATOM 591 CG ASN A 51 15.159 -13.699 -45.650 1.00 63.22 C ATOM 592 OD1 ASN A 51 14.975 -12.538 -45.285 1.00 61.02 O ATOM 593 ND2 ASN A 51 16.296 -14.348 -45.428 1.00 73.32 N ATOM 0 H ASN A 51 14.787 -15.957 -44.556 1.00 4.31 H new ATOM 0 HA ASN A 51 12.574 -14.349 -44.854 1.00 50.42 H new ATOM 0 HB2 ASN A 51 14.538 -15.228 -47.013 1.00 31.11 H new ATOM 0 HB3 ASN A 51 13.547 -13.783 -47.055 1.00 31.11 H new ATOM 0 HD21 ASN A 51 17.060 -13.884 -44.937 1.00 73.32 H new ATOM 0 HD22 ASN A 51 16.405 -15.310 -45.748 1.00 73.32 H new ATOM 600 N TYR A 52 10.826 -15.319 -46.317 1.00 10.21 N ATOM 601 CA TYR A 52 9.732 -15.947 -47.050 1.00 3.30 C ATOM 602 C TYR A 52 10.168 -16.319 -48.464 1.00 11.34 C ATOM 603 O TYR A 52 11.237 -15.918 -48.923 1.00 43.52 O ATOM 604 CB TYR A 52 8.525 -15.010 -47.106 1.00 62.00 C ATOM 605 CG TYR A 52 7.210 -15.728 -47.315 1.00 32.20 C ATOM 606 CD1 TYR A 52 6.657 -16.513 -46.311 1.00 40.52 C ATOM 607 CD2 TYR A 52 6.522 -15.622 -48.517 1.00 45.43 C ATOM 608 CE1 TYR A 52 5.458 -17.171 -46.498 1.00 40.11 C ATOM 609 CE2 TYR A 52 5.321 -16.276 -48.712 1.00 43.41 C ATOM 610 CZ TYR A 52 4.793 -17.050 -47.700 1.00 10.14 C ATOM 611 OH TYR A 52 3.597 -17.704 -47.890 1.00 44.14 O ATOM 0 H TYR A 52 10.587 -14.426 -45.885 1.00 10.21 H new ATOM 0 HA TYR A 52 9.451 -16.859 -46.524 1.00 3.30 H new ATOM 0 HB2 TYR A 52 8.475 -14.440 -46.178 1.00 62.00 H new ATOM 0 HB3 TYR A 52 8.670 -14.292 -47.914 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.174 -16.610 -45.368 1.00 40.52 H new ATOM 0 HD2 TYR A 52 6.933 -15.018 -49.313 1.00 45.43 H new ATOM 0 HE1 TYR A 52 5.043 -17.778 -45.707 1.00 40.11 H new ATOM 0 HE2 TYR A 52 4.798 -16.182 -49.652 1.00 43.41 H new ATOM 0 HH TYR A 52 3.259 -17.513 -48.790 1.00 44.14 H new ATOM 621 N HIS A 53 9.329 -17.089 -49.150 1.00 4.35 N ATOM 622 CA HIS A 53 9.625 -17.516 -50.513 1.00 64.30 C ATOM 623 C HIS A 53 9.457 -16.359 -51.493 1.00 15.24 C ATOM 624 O HIS A 53 9.785 -16.478 -52.674 1.00 43.01 O ATOM 625 CB HIS A 53 8.715 -18.677 -50.916 1.00 71.52 C ATOM 626 CG HIS A 53 8.718 -19.808 -49.935 1.00 51.52 C ATOM 627 ND1 HIS A 53 8.262 -19.879 -48.663 1.00 23.32 N flip ATOM 628 CD2 HIS A 53 9.239 -21.053 -50.223 1.00 32.41 C flip ATOM 629 CE1 HIS A 53 8.511 -21.150 -48.210 1.00 25.11 C flip ATOM 630 NE2 HIS A 53 9.101 -21.839 -49.170 1.00 3.24 N flip ATOM 0 H HIS A 53 8.440 -17.430 -48.785 1.00 4.35 H new ATOM 0 HA HIS A 53 10.662 -17.849 -50.546 1.00 64.30 H new ATOM 0 HB2 HIS A 53 7.696 -18.307 -51.028 1.00 71.52 H new ATOM 0 HB3 HIS A 53 9.028 -19.051 -51.891 1.00 71.52 H new ATOM 0 HD2 HIS A 53 9.689 -21.340 -51.162 1.00 32.41 H new ATOM 0 HE1 HIS A 53 8.265 -21.526 -47.228 1.00 25.11 H new ATOM 0 HE2 HIS A 53 9.399 -22.812 -49.109 1.00 3.24 H new ATOM 638 N THR A 54 8.942 -15.238 -50.997 1.00 13.33 N ATOM 639 CA THR A 54 8.729 -14.061 -51.828 1.00 44.32 C ATOM 640 C THR A 54 10.041 -13.556 -52.414 1.00 72.52 C ATOM 641 O THR A 54 10.254 -13.609 -53.626 1.00 50.04 O ATOM 642 CB THR A 54 8.065 -12.922 -51.030 1.00 14.14 C ATOM 643 OG1 THR A 54 8.581 -12.895 -49.694 1.00 5.42 O ATOM 644 CG2 THR A 54 6.554 -13.097 -50.992 1.00 10.02 C ATOM 0 H THR A 54 8.665 -15.121 -50.022 1.00 13.33 H new ATOM 0 HA THR A 54 8.065 -14.363 -52.638 1.00 44.32 H new ATOM 0 HB THR A 54 8.293 -11.979 -51.527 1.00 14.14 H new ATOM 0 HG1 THR A 54 7.933 -12.459 -49.102 1.00 5.42 H new ATOM 0 HG21 THR A 54 6.107 -12.281 -50.423 1.00 10.02 H new ATOM 0 HG22 THR A 54 6.161 -13.088 -52.009 1.00 10.02 H new ATOM 0 HG23 THR A 54 6.310 -14.047 -50.517 1.00 10.02 H new ATOM 652 N THR A 55 10.922 -13.066 -51.547 1.00 70.34 N ATOM 653 CA THR A 55 12.216 -12.552 -51.979 1.00 74.04 C ATOM 654 C THR A 55 12.933 -13.552 -52.879 1.00 72.22 C ATOM 655 O THR A 55 13.512 -13.180 -53.901 1.00 51.52 O ATOM 656 CB THR A 55 13.119 -12.221 -50.777 1.00 42.12 C ATOM 657 OG1 THR A 55 14.424 -11.846 -51.233 1.00 45.20 O ATOM 658 CG2 THR A 55 13.227 -13.412 -49.837 1.00 33.30 C ATOM 0 H THR A 55 10.763 -13.014 -50.541 1.00 70.34 H new ATOM 0 HA THR A 55 12.021 -11.638 -52.540 1.00 74.04 H new ATOM 0 HB THR A 55 12.672 -11.389 -50.233 1.00 42.12 H new ATOM 0 HG1 THR A 55 14.992 -11.636 -50.462 1.00 45.20 H new ATOM 0 HG21 THR A 55 13.870 -13.154 -48.995 1.00 33.30 H new ATOM 0 HG22 THR A 55 12.236 -13.676 -49.469 1.00 33.30 H new ATOM 0 HG23 THR A 55 13.653 -14.261 -50.372 1.00 33.30 H new ATOM 666 N LYS A 56 12.890 -14.822 -52.495 1.00 0.34 N ATOM 667 CA LYS A 56 13.533 -15.879 -53.268 1.00 21.35 C ATOM 668 C LYS A 56 13.334 -17.237 -52.605 1.00 34.14 C ATOM 669 O LYS A 56 12.595 -17.358 -51.628 1.00 30.41 O ATOM 670 CB LYS A 56 15.028 -15.588 -53.422 1.00 23.00 C ATOM 671 CG LYS A 56 15.446 -15.284 -54.849 1.00 4.20 C ATOM 672 CD LYS A 56 15.185 -16.464 -55.770 1.00 4.51 C ATOM 673 CE LYS A 56 15.032 -16.019 -57.217 1.00 33.14 C ATOM 674 NZ LYS A 56 14.942 -17.179 -58.146 1.00 51.13 N ATOM 0 H LYS A 56 12.416 -15.146 -51.652 1.00 0.34 H new ATOM 0 HA LYS A 56 13.070 -15.906 -54.255 1.00 21.35 H new ATOM 0 HB2 LYS A 56 15.292 -14.742 -52.787 1.00 23.00 H new ATOM 0 HB3 LYS A 56 15.595 -16.446 -53.061 1.00 23.00 H new ATOM 0 HG2 LYS A 56 14.901 -14.412 -55.211 1.00 4.20 H new ATOM 0 HG3 LYS A 56 16.506 -15.030 -54.872 1.00 4.20 H new ATOM 0 HD2 LYS A 56 16.006 -17.176 -55.692 1.00 4.51 H new ATOM 0 HD3 LYS A 56 14.282 -16.983 -55.451 1.00 4.51 H new ATOM 0 HE2 LYS A 56 14.137 -15.404 -57.315 1.00 33.14 H new ATOM 0 HE3 LYS A 56 15.880 -15.394 -57.497 1.00 33.14 H new ATOM 0 HZ1 LYS A 56 14.839 -16.835 -59.122 1.00 51.13 H new ATOM 0 HZ2 LYS A 56 15.807 -17.752 -58.071 1.00 51.13 H new ATOM 0 HZ3 LYS A 56 14.118 -17.762 -57.895 1.00 51.13 H new ATOM 688 N ASP A 57 13.999 -18.255 -53.141 1.00 34.30 N ATOM 689 CA ASP A 57 13.896 -19.605 -52.598 1.00 4.32 C ATOM 690 C ASP A 57 14.120 -19.603 -51.090 1.00 71.11 C ATOM 691 O ASP A 57 15.221 -19.320 -50.616 1.00 21.13 O ATOM 692 CB ASP A 57 14.912 -20.527 -53.275 1.00 1.12 C ATOM 693 CG ASP A 57 16.277 -19.882 -53.414 1.00 14.23 C ATOM 694 OD1 ASP A 57 16.438 -19.023 -54.305 1.00 70.23 O ATOM 695 OD2 ASP A 57 17.184 -20.240 -52.634 1.00 44.13 O ATOM 0 H ASP A 57 14.614 -18.171 -53.950 1.00 34.30 H new ATOM 0 HA ASP A 57 12.890 -19.975 -52.797 1.00 4.32 H new ATOM 0 HB2 ASP A 57 15.005 -21.447 -52.697 1.00 1.12 H new ATOM 0 HB3 ASP A 57 14.543 -20.807 -54.262 1.00 1.12 H new ATOM 700 N CYS A 58 13.069 -19.919 -50.341 1.00 21.21 N ATOM 701 CA CYS A 58 13.149 -19.951 -48.885 1.00 3.22 C ATOM 702 C CYS A 58 14.335 -20.792 -48.425 1.00 54.11 C ATOM 703 O CYS A 58 14.328 -22.016 -48.553 1.00 75.20 O ATOM 704 CB CYS A 58 11.853 -20.509 -48.294 1.00 64.10 C ATOM 705 SG CYS A 58 11.733 -20.351 -46.497 1.00 23.34 S ATOM 0 H CYS A 58 12.152 -20.157 -50.718 1.00 21.21 H new ATOM 0 HA CYS A 58 13.291 -18.930 -48.531 1.00 3.22 H new ATOM 0 HB2 CYS A 58 11.007 -19.995 -48.750 1.00 64.10 H new ATOM 0 HB3 CYS A 58 11.768 -21.562 -48.562 1.00 64.10 H new ATOM 0 HG CYS A 58 11.885 -19.105 -46.160 1.00 23.34 H new TER 711 CYS A 58 HETATM 712 ZN ZN A 101 13.445 -8.611 -33.777 1.00 51.24 ZN HETATM 713 ZN ZN A 102 9.264 -22.151 -45.440 1.00 51.10 ZN