USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=20 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 26 TYR OH : rot 36:sc= 1.13 USER MOD Set 1.2: A 31 GLN :FLIP amide:sc= 0.775 F(o=-0.25,f=1.9) USER MOD Set 2.1: A 22 SER OG : rot -144:sc= 0.768 USER MOD Set 2.2: A 35 CYS SG : rot 160:sc= 0.495 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 CYS SG : rot 61:sc= -0.336 USER MOD Single : A 20 CYS SG : rot 180:sc= 0.00111 USER MOD Single : A 21 ASN : amide:sc= -0.126 X(o=-0.13,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 CYS SG : rot 180:sc=-0.00433 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 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 40 CYS SG : rot -121:sc= 0.482 USER MOD Single : A 44 TYR OH : rot 180:sc= -0.139 USER MOD Single : A 45 CYS SG : rot -13:sc= 0.365 USER MOD Single : A 46 THR OG1 : rot -20:sc= -0.687 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 CYS SG : rot 180:sc= 0 USER MOD Single : A 50 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.515 X(o=-0.52,f=-0.1) USER MOD Single : A 52 TYR OH : rot 180:sc= -0.727 USER MOD Single : A 53 HIS : no HD1:sc= -1.84 X(o=-1.8,f=-1.6) USER MOD Single : A 54 THR OG1 : rot -68:sc= 0.373 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 Single : A 58 CYS SG : rot 53:sc= 0.274 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 13 0.369 -16.649 -29.217 1.00 54.55 N ATOM 2 CA SER A 13 -0.121 -16.570 -30.589 1.00 62.22 C ATOM 3 C SER A 13 0.873 -15.832 -31.479 1.00 1.40 C ATOM 4 O SER A 13 0.781 -15.882 -32.707 1.00 3.22 O ATOM 5 CB SER A 13 -1.479 -15.867 -30.627 1.00 43.24 C ATOM 6 OG SER A 13 -2.094 -16.015 -31.895 1.00 61.21 O ATOM 0 HA SER A 13 -0.235 -17.586 -30.968 1.00 62.22 H new ATOM 0 HB2 SER A 13 -2.128 -16.280 -29.854 1.00 43.24 H new ATOM 0 HB3 SER A 13 -1.350 -14.808 -30.403 1.00 43.24 H new ATOM 0 HG SER A 13 -2.961 -15.558 -31.893 1.00 61.21 H new ATOM 12 N LEU A 14 1.824 -15.147 -30.853 1.00 72.42 N ATOM 13 CA LEU A 14 2.836 -14.398 -31.589 1.00 21.44 C ATOM 14 C LEU A 14 4.090 -15.240 -31.802 1.00 53.30 C ATOM 15 O LEU A 14 4.401 -16.123 -31.002 1.00 32.42 O ATOM 16 CB LEU A 14 3.194 -13.113 -30.838 1.00 41.33 C ATOM 17 CG LEU A 14 2.271 -11.918 -31.076 1.00 61.12 C ATOM 18 CD1 LEU A 14 2.390 -11.429 -32.511 1.00 51.12 C ATOM 19 CD2 LEU A 14 0.829 -12.283 -30.753 1.00 11.13 C ATOM 0 H LEU A 14 1.915 -15.095 -29.838 1.00 72.42 H new ATOM 0 HA LEU A 14 2.423 -14.140 -32.564 1.00 21.44 H new ATOM 0 HB2 LEU A 14 3.205 -13.331 -29.770 1.00 41.33 H new ATOM 0 HB3 LEU A 14 4.208 -12.824 -31.115 1.00 41.33 H new ATOM 0 HG LEU A 14 2.577 -11.110 -30.411 1.00 61.12 H new ATOM 0 HD11 LEU A 14 1.726 -10.578 -32.662 1.00 51.12 H new ATOM 0 HD12 LEU A 14 3.418 -11.126 -32.708 1.00 51.12 H new ATOM 0 HD13 LEU A 14 2.111 -12.232 -33.193 1.00 51.12 H new ATOM 0 HD21 LEU A 14 0.187 -11.420 -30.929 1.00 11.13 H new ATOM 0 HD22 LEU A 14 0.511 -13.108 -31.391 1.00 11.13 H new ATOM 0 HD23 LEU A 14 0.755 -12.584 -29.708 1.00 11.13 H new ATOM 31 N LYS A 15 4.807 -14.961 -32.885 1.00 1.33 N ATOM 32 CA LYS A 15 6.028 -15.690 -33.204 1.00 64.40 C ATOM 33 C LYS A 15 7.249 -14.988 -32.616 1.00 61.14 C ATOM 34 O LYS A 15 7.389 -13.771 -32.725 1.00 41.43 O ATOM 35 CB LYS A 15 6.186 -15.826 -34.719 1.00 20.11 C ATOM 36 CG LYS A 15 6.342 -17.262 -35.189 1.00 42.40 C ATOM 37 CD LYS A 15 5.151 -18.114 -34.781 1.00 32.14 C ATOM 38 CE LYS A 15 5.516 -19.084 -33.667 1.00 34.20 C ATOM 39 NZ LYS A 15 4.690 -20.322 -33.717 1.00 24.40 N ATOM 0 H LYS A 15 4.563 -14.234 -33.557 1.00 1.33 H new ATOM 0 HA LYS A 15 5.953 -16.684 -32.763 1.00 64.40 H new ATOM 0 HB2 LYS A 15 5.317 -15.385 -35.207 1.00 20.11 H new ATOM 0 HB3 LYS A 15 7.056 -15.252 -35.038 1.00 20.11 H new ATOM 0 HG2 LYS A 15 6.450 -17.281 -36.273 1.00 42.40 H new ATOM 0 HG3 LYS A 15 7.255 -17.686 -34.770 1.00 42.40 H new ATOM 0 HD2 LYS A 15 4.337 -17.469 -34.451 1.00 32.14 H new ATOM 0 HD3 LYS A 15 4.787 -18.670 -35.645 1.00 32.14 H new ATOM 0 HE2 LYS A 15 6.571 -19.348 -33.746 1.00 34.20 H new ATOM 0 HE3 LYS A 15 5.381 -18.596 -32.702 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 4.969 -20.957 -32.942 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 3.685 -20.073 -33.616 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 4.838 -20.802 -34.628 1.00 24.40 H new ATOM 53 N ALA A 16 8.131 -15.765 -31.996 1.00 11.23 N ATOM 54 CA ALA A 16 9.342 -15.219 -31.395 1.00 35.12 C ATOM 55 C ALA A 16 10.434 -15.024 -32.441 1.00 51.43 C ATOM 56 O ALA A 16 10.989 -15.994 -32.961 1.00 20.24 O ATOM 57 CB ALA A 16 9.833 -16.128 -30.279 1.00 5.14 C ATOM 0 H ALA A 16 8.030 -16.775 -31.897 1.00 11.23 H new ATOM 0 HA ALA A 16 9.101 -14.243 -30.974 1.00 35.12 H new ATOM 0 HB1 ALA A 16 10.738 -15.708 -29.839 1.00 5.14 H new ATOM 0 HB2 ALA A 16 9.062 -16.212 -29.513 1.00 5.14 H new ATOM 0 HB3 ALA A 16 10.051 -17.116 -30.684 1.00 5.14 H new ATOM 63 N CYS A 17 10.738 -13.767 -32.746 1.00 62.20 N ATOM 64 CA CYS A 17 11.763 -13.446 -33.732 1.00 74.52 C ATOM 65 C CYS A 17 13.068 -14.171 -33.416 1.00 62.20 C ATOM 66 O CYS A 17 13.346 -14.492 -32.260 1.00 40.35 O ATOM 67 CB CYS A 17 12.003 -11.936 -33.775 1.00 41.25 C ATOM 68 SG CYS A 17 12.872 -11.370 -35.256 1.00 12.21 S ATOM 0 H CYS A 17 10.289 -12.954 -32.324 1.00 62.20 H new ATOM 0 HA CYS A 17 11.410 -13.779 -34.708 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.043 -11.424 -33.712 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.578 -11.645 -32.896 1.00 41.25 H new ATOM 0 HG CYS A 17 12.164 -11.652 -36.309 1.00 12.21 H new ATOM 74 N ILE A 18 13.862 -14.427 -34.449 1.00 63.34 N ATOM 75 CA ILE A 18 15.137 -15.114 -34.281 1.00 40.43 C ATOM 76 C ILE A 18 16.226 -14.148 -33.825 1.00 70.44 C ATOM 77 O ILE A 18 17.377 -14.541 -33.636 1.00 15.35 O ATOM 78 CB ILE A 18 15.584 -15.797 -35.587 1.00 24.24 C ATOM 79 CG1 ILE A 18 15.821 -14.751 -36.679 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.546 -16.814 -36.036 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.282 -15.344 -37.993 1.00 72.43 C ATOM 0 H ILE A 18 13.645 -14.169 -35.412 1.00 63.34 H new ATOM 0 HA ILE A 18 14.988 -15.876 -33.516 1.00 40.43 H new ATOM 0 HB ILE A 18 16.521 -16.322 -35.403 1.00 24.24 H new ATOM 0 HG12 ILE A 18 14.898 -14.195 -36.844 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.566 -14.036 -36.331 1.00 11.34 H new ATOM 0 HG21 ILE A 18 14.877 -17.288 -36.960 1.00 41.20 H new ATOM 0 HG22 ILE A 18 14.422 -17.573 -35.263 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.594 -16.311 -36.207 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.430 -14.546 -38.720 1.00 72.43 H new ATOM 0 HD12 ILE A 18 17.221 -15.877 -37.842 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.527 -16.037 -38.364 1.00 72.43 H new ATOM 93 N ARG A 19 15.854 -12.885 -33.649 1.00 35.11 N ATOM 94 CA ARG A 19 16.799 -11.864 -33.216 1.00 51.21 C ATOM 95 C ARG A 19 16.716 -11.652 -31.706 1.00 31.31 C ATOM 96 O ARG A 19 17.623 -12.033 -30.966 1.00 23.30 O ATOM 97 CB ARG A 19 16.526 -10.545 -33.942 1.00 13.22 C ATOM 98 CG ARG A 19 16.565 -10.664 -35.456 1.00 53.33 C ATOM 99 CD ARG A 19 17.091 -9.392 -36.102 1.00 14.43 C ATOM 100 NE ARG A 19 18.517 -9.481 -36.405 1.00 15.31 N ATOM 101 CZ ARG A 19 19.199 -8.522 -37.020 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.588 -7.407 -37.397 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.495 -8.677 -37.260 1.00 0.44 N ATOM 0 H ARG A 19 14.904 -12.544 -33.800 1.00 35.11 H new ATOM 0 HA ARG A 19 17.804 -12.206 -33.464 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.548 -10.170 -33.641 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.262 -9.806 -33.625 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.197 -11.505 -35.740 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.564 -10.877 -35.831 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.537 -9.196 -37.020 1.00 14.43 H new ATOM 0 HD3 ARG A 19 16.914 -8.547 -35.436 1.00 14.43 H new ATOM 0 HE ARG A 19 19.016 -10.326 -36.129 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.592 -7.285 -37.215 1.00 25.50 H new ATOM 0 HH12 ARG A 19 19.114 -6.672 -37.869 1.00 25.50 H new ATOM 0 HH21 ARG A 19 20.968 -9.533 -36.972 1.00 0.44 H new ATOM 0 HH22 ARG A 19 21.018 -7.940 -37.733 1.00 0.44 H new ATOM 117 N CYS A 20 15.623 -11.043 -31.259 1.00 40.24 N ATOM 118 CA CYS A 20 15.423 -10.781 -29.839 1.00 64.12 C ATOM 119 C CYS A 20 14.110 -11.387 -29.353 1.00 61.01 C ATOM 120 O CYS A 20 13.577 -10.991 -28.318 1.00 15.34 O ATOM 121 CB CYS A 20 15.433 -9.275 -29.571 1.00 44.34 C ATOM 122 SG CYS A 20 14.361 -8.323 -30.673 1.00 71.43 S ATOM 0 H CYS A 20 14.863 -10.722 -31.859 1.00 40.24 H new ATOM 0 HA CYS A 20 16.242 -11.246 -29.290 1.00 64.12 H new ATOM 0 HB2 CYS A 20 15.126 -9.098 -28.540 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.454 -8.906 -29.667 1.00 44.34 H new ATOM 0 HG CYS A 20 14.435 -7.062 -30.367 1.00 71.43 H new ATOM 128 N ASN A 21 13.593 -12.349 -30.110 1.00 52.45 N ATOM 129 CA ASN A 21 12.340 -13.009 -29.759 1.00 43.11 C ATOM 130 C ASN A 21 11.242 -11.985 -29.495 1.00 25.21 C ATOM 131 O ASN A 21 10.702 -11.909 -28.391 1.00 11.14 O ATOM 132 CB ASN A 21 12.536 -13.894 -28.527 1.00 25.00 C ATOM 133 CG ASN A 21 13.870 -14.614 -28.537 1.00 63.52 C ATOM 134 OD1 ASN A 21 14.016 -15.666 -29.159 1.00 52.22 O ATOM 135 ND2 ASN A 21 14.852 -14.048 -27.844 1.00 70.13 N ATOM 0 H ASN A 21 14.022 -12.689 -30.971 1.00 52.45 H new ATOM 0 HA ASN A 21 12.036 -13.631 -30.601 1.00 43.11 H new ATOM 0 HB2 ASN A 21 12.464 -13.282 -27.628 1.00 25.00 H new ATOM 0 HB3 ASN A 21 11.731 -14.627 -28.478 1.00 25.00 H new ATOM 0 HD21 ASN A 21 15.772 -14.486 -27.813 1.00 70.13 H new ATOM 0 HD22 ASN A 21 14.685 -13.175 -27.343 1.00 70.13 H new ATOM 142 N SER A 22 10.915 -11.199 -30.516 1.00 72.44 N ATOM 143 CA SER A 22 9.882 -10.176 -30.394 1.00 71.51 C ATOM 144 C SER A 22 8.529 -10.715 -30.848 1.00 60.42 C ATOM 145 O SER A 22 8.437 -11.710 -31.568 1.00 13.13 O ATOM 146 CB SER A 22 10.256 -8.943 -31.219 1.00 40.32 C ATOM 147 OG SER A 22 9.155 -8.492 -31.989 1.00 55.02 O ATOM 0 H SER A 22 11.350 -11.251 -31.437 1.00 72.44 H new ATOM 0 HA SER A 22 9.807 -9.892 -29.344 1.00 71.51 H new ATOM 0 HB2 SER A 22 10.591 -8.146 -30.556 1.00 40.32 H new ATOM 0 HB3 SER A 22 11.091 -9.182 -31.878 1.00 40.32 H new ATOM 0 HG SER A 22 9.476 -8.151 -32.850 1.00 55.02 H new ATOM 153 N PRO A 23 7.451 -10.042 -30.418 1.00 72.43 N ATOM 154 CA PRO A 23 6.082 -10.434 -30.767 1.00 15.11 C ATOM 155 C PRO A 23 5.768 -10.190 -32.239 1.00 53.44 C ATOM 156 O PRO A 23 5.301 -9.115 -32.614 1.00 32.33 O ATOM 157 CB PRO A 23 5.218 -9.534 -29.880 1.00 14.23 C ATOM 158 CG PRO A 23 6.070 -8.342 -29.605 1.00 55.40 C ATOM 159 CD PRO A 23 7.485 -8.848 -29.557 1.00 62.45 C ATOM 0 HA PRO A 23 5.911 -11.499 -30.612 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.293 -9.252 -30.384 1.00 14.23 H new ATOM 0 HB3 PRO A 23 4.936 -10.041 -28.957 1.00 14.23 H new ATOM 0 HG2 PRO A 23 5.951 -7.589 -30.384 1.00 55.40 H new ATOM 0 HG3 PRO A 23 5.791 -7.872 -28.662 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.190 -8.105 -29.929 1.00 62.45 H new ATOM 0 HD3 PRO A 23 7.789 -9.095 -28.540 1.00 62.45 H new ATOM 167 N ALA A 24 6.026 -11.196 -33.069 1.00 62.21 N ATOM 168 CA ALA A 24 5.767 -11.091 -34.499 1.00 41.21 C ATOM 169 C ALA A 24 4.404 -11.674 -34.855 1.00 65.22 C ATOM 170 O ALA A 24 4.071 -12.792 -34.460 1.00 50.24 O ATOM 171 CB ALA A 24 6.865 -11.792 -35.286 1.00 33.23 C ATOM 0 H ALA A 24 6.414 -12.092 -32.775 1.00 62.21 H new ATOM 0 HA ALA A 24 5.761 -10.034 -34.766 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.659 -11.706 -36.353 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.826 -11.328 -35.063 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.897 -12.845 -35.006 1.00 33.23 H new ATOM 177 N LYS A 25 3.615 -10.909 -35.603 1.00 1.21 N ATOM 178 CA LYS A 25 2.287 -11.349 -36.014 1.00 31.24 C ATOM 179 C LYS A 25 2.365 -12.656 -36.796 1.00 23.15 C ATOM 180 O LYS A 25 2.753 -12.668 -37.965 1.00 34.45 O ATOM 181 CB LYS A 25 1.611 -10.272 -36.864 1.00 11.43 C ATOM 182 CG LYS A 25 0.180 -10.609 -37.247 1.00 64.31 C ATOM 183 CD LYS A 25 -0.733 -10.625 -36.033 1.00 22.54 C ATOM 184 CE LYS A 25 -1.204 -12.034 -35.708 1.00 32.22 C ATOM 185 NZ LYS A 25 -1.989 -12.079 -34.444 1.00 72.30 N ATOM 0 H LYS A 25 3.873 -9.980 -35.937 1.00 1.21 H new ATOM 0 HA LYS A 25 1.693 -11.519 -35.116 1.00 31.24 H new ATOM 0 HB2 LYS A 25 1.619 -9.330 -36.316 1.00 11.43 H new ATOM 0 HB3 LYS A 25 2.195 -10.118 -37.772 1.00 11.43 H new ATOM 0 HG2 LYS A 25 -0.186 -9.879 -37.969 1.00 64.31 H new ATOM 0 HG3 LYS A 25 0.153 -11.583 -37.737 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -0.206 -10.210 -35.174 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -1.596 -9.985 -36.217 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -1.815 -12.411 -36.528 1.00 32.22 H new ATOM 0 HE3 LYS A 25 -0.341 -12.695 -35.623 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -2.292 -13.056 -34.258 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -1.398 -11.743 -33.656 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -2.826 -11.469 -34.533 1.00 72.30 H new ATOM 199 N TYR A 26 1.990 -13.752 -36.146 1.00 14.54 N ATOM 200 CA TYR A 26 2.019 -15.065 -36.782 1.00 5.43 C ATOM 201 C TYR A 26 0.758 -15.296 -37.609 1.00 41.45 C ATOM 202 O TYR A 26 -0.359 -15.124 -37.121 1.00 13.24 O ATOM 203 CB TYR A 26 2.158 -16.163 -35.726 1.00 74.34 C ATOM 204 CG TYR A 26 1.914 -17.554 -36.263 1.00 73.25 C ATOM 205 CD1 TYR A 26 2.499 -17.973 -37.452 1.00 32.24 C ATOM 206 CD2 TYR A 26 1.098 -18.450 -35.584 1.00 43.44 C ATOM 207 CE1 TYR A 26 2.278 -19.243 -37.949 1.00 1.42 C ATOM 208 CE2 TYR A 26 0.872 -19.723 -36.072 1.00 11.23 C ATOM 209 CZ TYR A 26 1.464 -20.114 -37.254 1.00 31.42 C ATOM 210 OH TYR A 26 1.242 -21.381 -37.744 1.00 2.15 O ATOM 0 H TYR A 26 1.663 -13.758 -35.180 1.00 14.54 H new ATOM 0 HA TYR A 26 2.881 -15.100 -37.448 1.00 5.43 H new ATOM 0 HB2 TYR A 26 3.159 -16.119 -35.298 1.00 74.34 H new ATOM 0 HB3 TYR A 26 1.456 -15.967 -34.916 1.00 74.34 H new ATOM 0 HD1 TYR A 26 3.138 -17.294 -37.997 1.00 32.24 H new ATOM 0 HD2 TYR A 26 0.632 -18.146 -34.658 1.00 43.44 H new ATOM 0 HE1 TYR A 26 2.739 -19.552 -38.875 1.00 1.42 H new ATOM 0 HE2 TYR A 26 0.236 -20.407 -35.531 1.00 11.23 H new ATOM 0 HH TYR A 26 2.058 -21.713 -38.174 1.00 2.15 H new ATOM 220 N ASP A 27 0.946 -15.689 -38.864 1.00 73.02 N ATOM 221 CA ASP A 27 -0.175 -15.945 -39.761 1.00 4.15 C ATOM 222 C ASP A 27 -0.163 -17.393 -40.244 1.00 35.32 C ATOM 223 O ASP A 27 0.547 -17.735 -41.191 1.00 41.34 O ATOM 224 CB ASP A 27 -0.127 -14.994 -40.957 1.00 31.34 C ATOM 225 CG ASP A 27 -1.250 -13.975 -40.932 1.00 35.24 C ATOM 226 OD1 ASP A 27 -1.549 -13.450 -39.840 1.00 1.34 O ATOM 227 OD2 ASP A 27 -1.830 -13.705 -42.004 1.00 24.34 O ATOM 0 H ASP A 27 1.864 -15.837 -39.283 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.098 -15.772 -39.208 1.00 4.15 H new ATOM 0 HB2 ASP A 27 0.831 -14.474 -40.966 1.00 31.34 H new ATOM 0 HB3 ASP A 27 -0.185 -15.572 -41.879 1.00 31.34 H new ATOM 232 N CYS A 28 -0.950 -18.238 -39.588 1.00 72.43 N ATOM 233 CA CYS A 28 -1.029 -19.648 -39.949 1.00 42.21 C ATOM 234 C CYS A 28 -1.444 -19.813 -41.408 1.00 42.24 C ATOM 235 O CYS A 28 -1.174 -20.842 -42.028 1.00 13.44 O ATOM 236 CB CYS A 28 -2.018 -20.376 -39.039 1.00 63.42 C ATOM 237 SG CYS A 28 -3.745 -19.900 -39.296 1.00 43.22 S ATOM 0 H CYS A 28 -1.543 -17.970 -38.802 1.00 72.43 H new ATOM 0 HA CYS A 28 -0.039 -20.086 -39.819 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -1.920 -21.450 -39.199 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -1.750 -20.183 -38.000 1.00 63.42 H new ATOM 0 HG CYS A 28 -4.506 -20.571 -38.483 1.00 43.22 H new ATOM 243 N TYR A 29 -2.103 -18.794 -41.948 1.00 21.53 N ATOM 244 CA TYR A 29 -2.559 -18.828 -43.333 1.00 33.20 C ATOM 245 C TYR A 29 -1.420 -19.208 -44.273 1.00 53.22 C ATOM 246 O TYR A 29 -1.560 -20.102 -45.109 1.00 74.22 O ATOM 247 CB TYR A 29 -3.136 -17.470 -43.735 1.00 74.22 C ATOM 248 CG TYR A 29 -4.550 -17.546 -44.263 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.637 -17.576 -43.397 1.00 34.34 C ATOM 250 CD2 TYR A 29 -4.801 -17.588 -45.629 1.00 41.51 C ATOM 251 CE1 TYR A 29 -6.931 -17.644 -43.875 1.00 1.15 C ATOM 252 CE2 TYR A 29 -6.092 -17.655 -46.117 1.00 70.24 C ATOM 253 CZ TYR A 29 -7.153 -17.684 -45.236 1.00 14.31 C ATOM 254 OH TYR A 29 -8.440 -17.754 -45.718 1.00 20.23 O ATOM 0 H TYR A 29 -2.333 -17.935 -41.449 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.339 -19.585 -43.413 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -3.115 -16.805 -42.871 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.496 -17.024 -44.496 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.467 -17.546 -42.331 1.00 34.34 H new ATOM 0 HD2 TYR A 29 -3.972 -17.568 -46.321 1.00 41.51 H new ATOM 0 HE1 TYR A 29 -7.764 -17.666 -43.188 1.00 1.15 H new ATOM 0 HE2 TYR A 29 -6.269 -17.684 -47.182 1.00 70.24 H new ATOM 0 HH TYR A 29 -8.422 -17.773 -46.698 1.00 20.23 H new ATOM 264 N LEU A 30 -0.291 -18.522 -44.131 1.00 4.24 N ATOM 265 CA LEU A 30 0.876 -18.787 -44.966 1.00 14.30 C ATOM 266 C LEU A 30 2.083 -19.160 -44.113 1.00 30.32 C ATOM 267 O LEU A 30 3.219 -19.145 -44.588 1.00 44.31 O ATOM 268 CB LEU A 30 1.202 -17.562 -45.823 1.00 14.34 C ATOM 269 CG LEU A 30 0.053 -17.009 -46.668 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.551 -15.905 -47.588 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.600 -18.122 -47.474 1.00 31.10 C ATOM 0 H LEU A 30 -0.159 -17.778 -43.446 1.00 4.24 H new ATOM 0 HA LEU A 30 0.642 -19.628 -45.618 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.558 -16.768 -45.166 1.00 14.34 H new ATOM 0 HB3 LEU A 30 2.026 -17.818 -46.489 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.695 -16.586 -45.997 1.00 4.02 H new ATOM 0 HD11 LEU A 30 -0.280 -15.524 -48.181 1.00 62.44 H new ATOM 0 HD12 LEU A 30 0.972 -15.096 -46.991 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.318 -16.303 -48.252 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.415 -17.710 -48.069 1.00 31.10 H new ATOM 0 HD22 LEU A 30 0.139 -18.574 -48.135 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -0.993 -18.880 -46.796 1.00 31.10 H new ATOM 283 N GLN A 31 1.829 -19.498 -42.853 1.00 30.13 N ATOM 284 CA GLN A 31 2.896 -19.878 -41.935 1.00 62.14 C ATOM 285 C GLN A 31 4.013 -18.839 -41.939 1.00 23.35 C ATOM 286 O GLN A 31 5.194 -19.185 -41.966 1.00 45.25 O ATOM 287 CB GLN A 31 3.459 -21.250 -42.312 1.00 64.41 C ATOM 288 CG GLN A 31 2.500 -22.397 -42.032 1.00 15.13 C ATOM 289 CD GLN A 31 2.049 -22.442 -40.587 1.00 31.42 C ATOM 290 OE1 GLN A 31 2.992 -22.277 -39.665 1.00 1.42 O flip ATOM 291 NE2 GLN A 31 0.866 -22.624 -40.299 1.00 32.40 N flip ATOM 0 H GLN A 31 0.894 -19.516 -42.445 1.00 30.13 H new ATOM 0 HA GLN A 31 2.475 -19.930 -40.931 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.714 -21.251 -43.372 1.00 64.41 H new ATOM 0 HB3 GLN A 31 4.385 -21.418 -41.761 1.00 64.41 H new ATOM 0 HG2 GLN A 31 1.627 -22.301 -42.678 1.00 15.13 H new ATOM 0 HG3 GLN A 31 2.984 -23.340 -42.287 1.00 15.13 H new ATOM 0 HE21 GLN A 31 0.174 -22.746 -41.038 1.00 32.40 H new ATOM 0 HE22 GLN A 31 0.578 -22.653 -39.321 1.00 32.40 H new ATOM 300 N ARG A 32 3.631 -17.567 -41.911 1.00 62.41 N ATOM 301 CA ARG A 32 4.601 -16.478 -41.913 1.00 24.12 C ATOM 302 C ARG A 32 4.504 -15.662 -40.627 1.00 22.40 C ATOM 303 O ARG A 32 3.489 -15.697 -39.933 1.00 34.44 O ATOM 304 CB ARG A 32 4.377 -15.570 -43.124 1.00 34.23 C ATOM 305 CG ARG A 32 2.988 -14.956 -43.176 1.00 2.22 C ATOM 306 CD ARG A 32 3.033 -13.516 -43.660 1.00 13.30 C ATOM 307 NE ARG A 32 3.878 -13.361 -44.842 1.00 43.31 N ATOM 308 CZ ARG A 32 4.223 -12.183 -45.350 1.00 52.04 C ATOM 309 NH1 ARG A 32 3.797 -11.063 -44.783 1.00 74.14 N ATOM 310 NH2 ARG A 32 4.995 -12.124 -46.427 1.00 70.13 N ATOM 0 H ARG A 32 2.657 -17.265 -41.887 1.00 62.41 H new ATOM 0 HA ARG A 32 5.599 -16.913 -41.973 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.118 -14.771 -43.110 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.545 -16.145 -44.035 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.354 -15.544 -43.839 1.00 2.22 H new ATOM 0 HG3 ARG A 32 2.535 -14.994 -42.185 1.00 2.22 H new ATOM 0 HD2 ARG A 32 2.022 -13.179 -43.891 1.00 13.30 H new ATOM 0 HD3 ARG A 32 3.407 -12.877 -42.861 1.00 13.30 H new ATOM 0 HE ARG A 32 4.222 -14.204 -45.302 1.00 43.31 H new ATOM 0 HH11 ARG A 32 3.203 -11.105 -43.955 1.00 74.14 H new ATOM 0 HH12 ARG A 32 4.063 -10.160 -45.175 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.324 -12.984 -46.866 1.00 70.13 H new ATOM 0 HH22 ARG A 32 5.259 -11.219 -46.816 1.00 70.13 H new ATOM 324 N ALA A 33 5.568 -14.929 -40.317 1.00 72.40 N ATOM 325 CA ALA A 33 5.602 -14.104 -39.116 1.00 21.14 C ATOM 326 C ALA A 33 6.179 -12.723 -39.415 1.00 52.21 C ATOM 327 O ALA A 33 7.176 -12.595 -40.126 1.00 45.10 O ATOM 328 CB ALA A 33 6.413 -14.790 -38.026 1.00 72.44 C ATOM 0 H ALA A 33 6.417 -14.890 -40.881 1.00 72.40 H new ATOM 0 HA ALA A 33 4.578 -13.975 -38.766 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.430 -14.162 -37.135 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.958 -15.751 -37.784 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.433 -14.949 -38.377 1.00 72.44 H new ATOM 334 N THR A 34 5.544 -11.690 -38.869 1.00 23.15 N ATOM 335 CA THR A 34 5.991 -10.319 -39.079 1.00 33.41 C ATOM 336 C THR A 34 6.343 -9.648 -37.756 1.00 5.30 C ATOM 337 O THR A 34 5.466 -9.373 -36.937 1.00 54.04 O ATOM 338 CB THR A 34 4.917 -9.482 -39.798 1.00 43.13 C ATOM 339 OG1 THR A 34 3.763 -10.287 -40.060 1.00 65.22 O ATOM 340 CG2 THR A 34 5.455 -8.918 -41.104 1.00 71.24 C ATOM 0 H THR A 34 4.718 -11.778 -38.277 1.00 23.15 H new ATOM 0 HA THR A 34 6.881 -10.368 -39.706 1.00 33.41 H new ATOM 0 HB THR A 34 4.640 -8.651 -39.149 1.00 43.13 H new ATOM 0 HG1 THR A 34 3.084 -9.747 -40.516 1.00 65.22 H new ATOM 0 HG21 THR A 34 4.678 -8.331 -41.594 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.316 -8.282 -40.898 1.00 71.24 H new ATOM 0 HG23 THR A 34 5.757 -9.737 -41.757 1.00 71.24 H new ATOM 348 N CYS A 35 7.629 -9.385 -37.555 1.00 73.14 N ATOM 349 CA CYS A 35 8.096 -8.744 -36.331 1.00 75.31 C ATOM 350 C CYS A 35 7.418 -7.393 -36.132 1.00 1.03 C ATOM 351 O CYS A 35 7.300 -6.601 -37.066 1.00 30.33 O ATOM 352 CB CYS A 35 9.615 -8.565 -36.373 1.00 1.31 C ATOM 353 SG CYS A 35 10.321 -7.896 -34.848 1.00 73.42 S ATOM 0 H CYS A 35 8.367 -9.606 -38.224 1.00 73.14 H new ATOM 0 HA CYS A 35 7.836 -9.387 -35.491 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.078 -9.529 -36.583 1.00 1.31 H new ATOM 0 HB3 CYS A 35 9.869 -7.902 -37.200 1.00 1.31 H new ATOM 0 HG CYS A 35 11.591 -8.169 -34.801 1.00 73.42 H new ATOM 359 N LYS A 36 6.972 -7.137 -34.907 1.00 32.33 N ATOM 360 CA LYS A 36 6.305 -5.881 -34.582 1.00 1.23 C ATOM 361 C LYS A 36 7.321 -4.799 -34.232 1.00 72.43 C ATOM 362 O LYS A 36 7.070 -3.610 -34.432 1.00 75.23 O ATOM 363 CB LYS A 36 5.335 -6.082 -33.416 1.00 33.23 C ATOM 364 CG LYS A 36 4.038 -6.763 -33.813 1.00 74.31 C ATOM 365 CD LYS A 36 3.145 -5.836 -34.621 1.00 42.52 C ATOM 366 CE LYS A 36 3.238 -6.130 -36.110 1.00 43.52 C ATOM 367 NZ LYS A 36 1.899 -6.118 -36.762 1.00 24.20 N ATOM 0 H LYS A 36 7.060 -7.783 -34.122 1.00 32.33 H new ATOM 0 HA LYS A 36 5.746 -5.558 -35.460 1.00 1.23 H new ATOM 0 HB2 LYS A 36 5.826 -6.676 -32.645 1.00 33.23 H new ATOM 0 HB3 LYS A 36 5.106 -5.112 -32.974 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.259 -7.656 -34.397 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.509 -7.090 -32.918 1.00 74.31 H new ATOM 0 HD2 LYS A 36 2.112 -5.946 -34.291 1.00 42.52 H new ATOM 0 HD3 LYS A 36 3.431 -4.801 -34.435 1.00 42.52 H new ATOM 0 HE2 LYS A 36 3.881 -5.390 -36.587 1.00 43.52 H new ATOM 0 HE3 LYS A 36 3.706 -7.103 -36.260 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 2.005 -6.323 -37.776 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 1.293 -6.841 -36.324 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 1.463 -5.182 -36.641 1.00 24.20 H new ATOM 381 N ARG A 37 8.469 -5.218 -33.709 1.00 23.51 N ATOM 382 CA ARG A 37 9.522 -4.284 -33.331 1.00 24.52 C ATOM 383 C ARG A 37 9.889 -3.376 -34.501 1.00 41.40 C ATOM 384 O ARG A 37 10.325 -3.847 -35.551 1.00 10.41 O ATOM 385 CB ARG A 37 10.761 -5.045 -32.855 1.00 54.40 C ATOM 386 CG ARG A 37 11.743 -4.184 -32.078 1.00 3.43 C ATOM 387 CD ARG A 37 12.568 -5.017 -31.108 1.00 15.42 C ATOM 388 NE ARG A 37 13.153 -4.202 -30.047 1.00 74.32 N ATOM 389 CZ ARG A 37 12.484 -3.809 -28.968 1.00 41.30 C ATOM 390 NH1 ARG A 37 11.215 -4.156 -28.809 1.00 71.50 N ATOM 391 NH2 ARG A 37 13.085 -3.069 -28.046 1.00 51.00 N ATOM 0 H ARG A 37 8.693 -6.198 -33.538 1.00 23.51 H new ATOM 0 HA ARG A 37 9.148 -3.665 -32.516 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.446 -5.879 -32.227 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.270 -5.471 -33.720 1.00 54.40 H new ATOM 0 HG2 ARG A 37 12.407 -3.669 -32.773 1.00 3.43 H new ATOM 0 HG3 ARG A 37 11.199 -3.416 -31.528 1.00 3.43 H new ATOM 0 HD2 ARG A 37 11.938 -5.789 -30.666 1.00 15.42 H new ATOM 0 HD3 ARG A 37 13.362 -5.527 -31.653 1.00 15.42 H new ATOM 0 HE ARG A 37 14.129 -3.919 -30.139 1.00 74.32 H new ATOM 0 HH11 ARG A 37 10.750 -4.726 -29.516 1.00 71.50 H new ATOM 0 HH12 ARG A 37 10.704 -3.853 -27.980 1.00 71.50 H new ATOM 0 HH21 ARG A 37 14.062 -2.801 -28.165 1.00 51.00 H new ATOM 0 HH22 ARG A 37 12.570 -2.768 -27.218 1.00 51.00 H new ATOM 405 N GLU A 38 9.709 -2.073 -34.311 1.00 11.22 N ATOM 406 CA GLU A 38 10.019 -1.100 -35.352 1.00 72.42 C ATOM 407 C GLU A 38 11.449 -1.278 -35.854 1.00 51.14 C ATOM 408 O GLU A 38 11.758 -0.971 -37.005 1.00 12.24 O ATOM 409 CB GLU A 38 9.825 0.323 -34.825 1.00 2.35 C ATOM 410 CG GLU A 38 9.399 1.315 -35.894 1.00 42.51 C ATOM 411 CD GLU A 38 7.894 1.485 -35.965 1.00 73.45 C ATOM 412 OE1 GLU A 38 7.262 1.634 -34.899 1.00 11.11 O ATOM 413 OE2 GLU A 38 7.348 1.472 -37.088 1.00 1.51 O ATOM 0 H GLU A 38 9.350 -1.667 -33.447 1.00 11.22 H new ATOM 0 HA GLU A 38 9.336 -1.267 -36.185 1.00 72.42 H new ATOM 0 HB2 GLU A 38 9.075 0.309 -34.034 1.00 2.35 H new ATOM 0 HB3 GLU A 38 10.757 0.665 -34.375 1.00 2.35 H new ATOM 0 HG2 GLU A 38 9.861 2.281 -35.692 1.00 42.51 H new ATOM 0 HG3 GLU A 38 9.769 0.981 -36.863 1.00 42.51 H new ATOM 420 N GLY A 39 12.319 -1.775 -34.980 1.00 41.14 N ATOM 421 CA GLY A 39 13.707 -1.985 -35.351 1.00 53.24 C ATOM 422 C GLY A 39 13.868 -3.064 -36.403 1.00 45.11 C ATOM 423 O GLY A 39 14.834 -3.055 -37.167 1.00 31.14 O ATOM 0 H GLY A 39 12.088 -2.036 -34.021 1.00 41.14 H new ATOM 0 HA2 GLY A 39 14.125 -1.051 -35.726 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.280 -2.258 -34.465 1.00 53.24 H new ATOM 427 N CYS A 40 12.923 -3.997 -36.442 1.00 64.25 N ATOM 428 CA CYS A 40 12.966 -5.089 -37.407 1.00 15.44 C ATOM 429 C CYS A 40 11.884 -4.921 -38.468 1.00 64.11 C ATOM 430 O CYS A 40 12.159 -4.489 -39.587 1.00 5.04 O ATOM 431 CB CYS A 40 12.796 -6.432 -36.696 1.00 52.50 C ATOM 432 SG CYS A 40 14.325 -7.382 -36.534 1.00 3.34 S ATOM 0 H CYS A 40 12.118 -4.019 -35.816 1.00 64.25 H new ATOM 0 HA CYS A 40 13.938 -5.067 -37.900 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.384 -6.255 -35.702 1.00 52.50 H new ATOM 0 HB3 CYS A 40 12.066 -7.030 -37.242 1.00 52.50 H new ATOM 0 HG CYS A 40 14.182 -8.537 -37.114 1.00 3.34 H new ATOM 438 N GLY A 41 10.652 -5.267 -38.109 1.00 63.34 N ATOM 439 CA GLY A 41 9.546 -5.148 -39.042 1.00 1.13 C ATOM 440 C GLY A 41 9.859 -5.762 -40.392 1.00 72.40 C ATOM 441 O GLY A 41 9.919 -5.062 -41.402 1.00 30.33 O ATOM 0 H GLY A 41 10.400 -5.628 -37.189 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.665 -5.633 -38.621 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.297 -4.095 -39.174 1.00 1.13 H new ATOM 445 N PHE A 42 10.060 -7.077 -40.410 1.00 73.22 N ATOM 446 CA PHE A 42 10.371 -7.785 -41.647 1.00 70.21 C ATOM 447 C PHE A 42 9.529 -9.051 -41.775 1.00 50.02 C ATOM 448 O PHE A 42 9.120 -9.641 -40.774 1.00 63.35 O ATOM 449 CB PHE A 42 11.858 -8.141 -41.695 1.00 1.45 C ATOM 450 CG PHE A 42 12.267 -9.148 -40.658 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.226 -8.830 -39.310 1.00 3.45 C ATOM 452 CD2 PHE A 42 12.692 -10.413 -41.031 1.00 43.14 C ATOM 453 CE1 PHE A 42 12.602 -9.754 -38.355 1.00 1.23 C ATOM 454 CE2 PHE A 42 13.069 -11.342 -40.080 1.00 70.54 C ATOM 455 CZ PHE A 42 13.024 -11.012 -38.740 1.00 63.12 C ATOM 0 H PHE A 42 10.013 -7.672 -39.583 1.00 73.22 H new ATOM 0 HA PHE A 42 10.135 -7.127 -42.483 1.00 70.21 H new ATOM 0 HB2 PHE A 42 12.098 -8.532 -42.684 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.445 -7.233 -41.560 1.00 1.45 H new ATOM 0 HD1 PHE A 42 11.896 -7.849 -39.003 1.00 3.45 H new ATOM 0 HD2 PHE A 42 12.729 -10.676 -42.078 1.00 43.14 H new ATOM 0 HE1 PHE A 42 12.566 -9.493 -37.308 1.00 1.23 H new ATOM 0 HE2 PHE A 42 13.398 -12.325 -40.384 1.00 70.54 H new ATOM 0 HZ PHE A 42 13.318 -11.736 -37.994 1.00 63.12 H new ATOM 465 N ASP A 43 9.272 -9.461 -43.011 1.00 10.15 N ATOM 466 CA ASP A 43 8.479 -10.656 -43.272 1.00 22.42 C ATOM 467 C ASP A 43 9.373 -11.885 -43.398 1.00 12.33 C ATOM 468 O ASP A 43 10.467 -11.815 -43.961 1.00 53.25 O ATOM 469 CB ASP A 43 7.652 -10.479 -44.546 1.00 53.24 C ATOM 470 CG ASP A 43 8.486 -10.630 -45.804 1.00 30.14 C ATOM 471 OD1 ASP A 43 8.776 -11.783 -46.189 1.00 54.03 O ATOM 472 OD2 ASP A 43 8.850 -9.597 -46.402 1.00 33.01 O ATOM 0 H ASP A 43 9.602 -8.983 -43.850 1.00 10.15 H new ATOM 0 HA ASP A 43 7.804 -10.804 -42.429 1.00 22.42 H new ATOM 0 HB2 ASP A 43 6.846 -11.213 -44.558 1.00 53.24 H new ATOM 0 HB3 ASP A 43 7.186 -9.494 -44.539 1.00 53.24 H new ATOM 477 N TYR A 44 8.904 -13.010 -42.871 1.00 2.32 N ATOM 478 CA TYR A 44 9.663 -14.254 -42.922 1.00 44.10 C ATOM 479 C TYR A 44 8.768 -15.451 -42.614 1.00 75.24 C ATOM 480 O TYR A 44 7.682 -15.301 -42.054 1.00 34.10 O ATOM 481 CB TYR A 44 10.827 -14.206 -41.931 1.00 33.51 C ATOM 482 CG TYR A 44 10.404 -13.895 -40.513 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.136 -12.590 -40.119 1.00 1.20 C ATOM 484 CD2 TYR A 44 10.273 -14.905 -39.568 1.00 33.54 C ATOM 485 CE1 TYR A 44 9.749 -12.300 -38.824 1.00 42.45 C ATOM 486 CE2 TYR A 44 9.885 -14.625 -38.272 1.00 41.44 C ATOM 487 CZ TYR A 44 9.625 -13.320 -37.905 1.00 43.31 C ATOM 488 OH TYR A 44 9.241 -13.037 -36.614 1.00 24.35 O ATOM 0 H TYR A 44 8.001 -13.086 -42.403 1.00 2.32 H new ATOM 0 HA TYR A 44 10.058 -14.368 -43.932 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.344 -15.165 -41.945 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.543 -13.453 -42.261 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.232 -11.789 -40.837 1.00 1.20 H new ATOM 0 HD2 TYR A 44 10.478 -15.927 -39.851 1.00 33.54 H new ATOM 0 HE1 TYR A 44 9.545 -11.280 -38.534 1.00 42.45 H new ATOM 0 HE2 TYR A 44 9.786 -15.422 -37.550 1.00 41.44 H new ATOM 0 HH TYR A 44 9.201 -13.867 -36.095 1.00 24.35 H new ATOM 498 N CYS A 45 9.233 -16.639 -42.983 1.00 24.21 N ATOM 499 CA CYS A 45 8.476 -17.863 -42.749 1.00 33.24 C ATOM 500 C CYS A 45 8.736 -18.403 -41.345 1.00 42.22 C ATOM 501 O CYS A 45 9.884 -18.621 -40.955 1.00 42.24 O ATOM 502 CB CYS A 45 8.842 -18.922 -43.790 1.00 65.31 C ATOM 503 SG CYS A 45 7.454 -19.963 -44.303 1.00 72.22 S ATOM 0 H CYS A 45 10.131 -16.781 -43.446 1.00 24.21 H new ATOM 0 HA CYS A 45 7.416 -17.627 -42.839 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.254 -18.425 -44.668 1.00 65.31 H new ATOM 0 HB3 CYS A 45 9.629 -19.558 -43.385 1.00 65.31 H new ATOM 0 HG CYS A 45 6.457 -19.790 -43.487 1.00 72.22 H new ATOM 509 N THR A 46 7.663 -18.614 -40.590 1.00 45.13 N ATOM 510 CA THR A 46 7.775 -19.125 -39.230 1.00 53.23 C ATOM 511 C THR A 46 8.183 -20.593 -39.225 1.00 75.43 C ATOM 512 O THR A 46 8.497 -21.158 -38.177 1.00 12.30 O ATOM 513 CB THR A 46 6.450 -18.969 -38.460 1.00 33.02 C ATOM 514 OG1 THR A 46 6.612 -19.415 -37.110 1.00 50.32 O ATOM 515 CG2 THR A 46 5.338 -19.761 -39.131 1.00 60.34 C ATOM 0 H THR A 46 6.706 -18.439 -40.897 1.00 45.13 H new ATOM 0 HA THR A 46 8.546 -18.536 -38.734 1.00 53.23 H new ATOM 0 HB THR A 46 6.176 -17.914 -38.463 1.00 33.02 H new ATOM 0 HG1 THR A 46 7.391 -20.006 -37.052 1.00 50.32 H new ATOM 0 HG21 THR A 46 4.412 -19.636 -38.570 1.00 60.34 H new ATOM 0 HG22 THR A 46 5.197 -19.399 -40.149 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.607 -20.817 -39.156 1.00 60.34 H new ATOM 523 N LYS A 47 8.175 -21.208 -40.403 1.00 73.01 N ATOM 524 CA LYS A 47 8.546 -22.612 -40.537 1.00 3.20 C ATOM 525 C LYS A 47 10.055 -22.791 -40.405 1.00 40.13 C ATOM 526 O LYS A 47 10.538 -23.364 -39.427 1.00 32.23 O ATOM 527 CB LYS A 47 8.073 -23.159 -41.885 1.00 12.33 C ATOM 528 CG LYS A 47 6.588 -22.957 -42.136 1.00 54.30 C ATOM 529 CD LYS A 47 5.750 -23.963 -41.365 1.00 42.31 C ATOM 530 CE LYS A 47 5.440 -25.191 -42.206 1.00 5.03 C ATOM 531 NZ LYS A 47 5.176 -26.390 -41.362 1.00 41.35 N ATOM 0 H LYS A 47 7.915 -20.756 -41.280 1.00 73.01 H new ATOM 0 HA LYS A 47 8.060 -23.168 -39.735 1.00 3.20 H new ATOM 0 HB2 LYS A 47 8.637 -22.675 -42.682 1.00 12.33 H new ATOM 0 HB3 LYS A 47 8.300 -24.224 -41.935 1.00 12.33 H new ATOM 0 HG2 LYS A 47 6.303 -21.946 -41.845 1.00 54.30 H new ATOM 0 HG3 LYS A 47 6.382 -23.052 -43.202 1.00 54.30 H new ATOM 0 HD2 LYS A 47 6.281 -24.264 -40.462 1.00 42.31 H new ATOM 0 HD3 LYS A 47 4.819 -23.494 -41.046 1.00 42.31 H new ATOM 0 HE2 LYS A 47 4.572 -24.991 -42.834 1.00 5.03 H new ATOM 0 HE3 LYS A 47 6.277 -25.394 -42.874 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 4.969 -27.206 -41.973 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 6.013 -26.597 -40.781 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 4.361 -26.206 -40.742 1.00 41.35 H new ATOM 545 N CYS A 48 10.793 -22.297 -41.392 1.00 22.31 N ATOM 546 CA CYS A 48 12.248 -22.402 -41.386 1.00 44.21 C ATOM 547 C CYS A 48 12.878 -21.183 -40.719 1.00 62.21 C ATOM 548 O CYS A 48 14.098 -21.112 -40.556 1.00 41.41 O ATOM 549 CB CYS A 48 12.777 -22.546 -42.815 1.00 21.14 C ATOM 550 SG CYS A 48 12.030 -23.905 -43.743 1.00 44.03 S ATOM 0 H CYS A 48 10.408 -21.820 -42.207 1.00 22.31 H new ATOM 0 HA CYS A 48 12.521 -23.289 -40.814 1.00 44.21 H new ATOM 0 HB2 CYS A 48 12.602 -21.614 -43.352 1.00 21.14 H new ATOM 0 HB3 CYS A 48 13.856 -22.695 -42.779 1.00 21.14 H new ATOM 0 HG CYS A 48 12.539 -23.945 -44.939 1.00 44.03 H new ATOM 556 N LEU A 49 12.041 -20.227 -40.334 1.00 50.22 N ATOM 557 CA LEU A 49 12.515 -19.010 -39.684 1.00 13.21 C ATOM 558 C LEU A 49 13.525 -18.281 -40.565 1.00 25.14 C ATOM 559 O LEU A 49 14.561 -17.818 -40.087 1.00 12.53 O ATOM 560 CB LEU A 49 13.149 -19.343 -38.332 1.00 40.10 C ATOM 561 CG LEU A 49 12.178 -19.712 -37.209 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.939 -20.081 -35.946 1.00 14.02 C ATOM 563 CD2 LEU A 49 11.215 -18.565 -36.939 1.00 44.23 C ATOM 0 H LEU A 49 11.030 -20.271 -40.461 1.00 50.22 H new ATOM 0 HA LEU A 49 11.658 -18.355 -39.525 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.843 -20.172 -38.473 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.739 -18.485 -38.008 1.00 40.10 H new ATOM 0 HG LEU A 49 11.598 -20.579 -37.525 1.00 52.43 H new ATOM 0 HD11 LEU A 49 12.232 -20.341 -35.158 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.587 -20.934 -36.148 1.00 14.02 H new ATOM 0 HD13 LEU A 49 13.545 -19.233 -35.625 1.00 14.02 H new ATOM 0 HD21 LEU A 49 10.532 -18.845 -36.137 1.00 44.23 H new ATOM 0 HD22 LEU A 49 11.778 -17.679 -36.644 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.645 -18.348 -37.842 1.00 44.23 H new ATOM 575 N CYS A 50 13.215 -18.182 -41.853 1.00 33.02 N ATOM 576 CA CYS A 50 14.094 -17.508 -42.801 1.00 23.04 C ATOM 577 C CYS A 50 13.292 -16.638 -43.764 1.00 52.34 C ATOM 578 O CYS A 50 12.075 -16.510 -43.634 1.00 11.33 O ATOM 579 CB CYS A 50 14.916 -18.533 -43.585 1.00 4.21 C ATOM 580 SG CYS A 50 16.695 -18.450 -43.269 1.00 43.42 S ATOM 0 H CYS A 50 12.362 -18.560 -42.264 1.00 33.02 H new ATOM 0 HA CYS A 50 14.770 -16.866 -42.237 1.00 23.04 H new ATOM 0 HB2 CYS A 50 14.560 -19.533 -43.338 1.00 4.21 H new ATOM 0 HB3 CYS A 50 14.740 -18.386 -44.651 1.00 4.21 H new ATOM 0 HG CYS A 50 17.304 -19.356 -43.975 1.00 43.42 H new ATOM 586 N ASN A 51 13.983 -16.041 -44.730 1.00 4.31 N ATOM 587 CA ASN A 51 13.334 -15.182 -45.714 1.00 50.42 C ATOM 588 C ASN A 51 12.148 -15.891 -46.358 1.00 63.31 C ATOM 589 O ASN A 51 12.306 -16.932 -46.996 1.00 45.33 O ATOM 590 CB ASN A 51 14.336 -14.758 -46.791 1.00 31.11 C ATOM 591 CG ASN A 51 15.592 -14.144 -46.203 1.00 63.22 C ATOM 592 OD1 ASN A 51 15.639 -12.945 -45.928 1.00 61.02 O ATOM 593 ND2 ASN A 51 16.616 -14.966 -46.006 1.00 73.32 N ATOM 0 H ASN A 51 14.991 -16.136 -44.852 1.00 4.31 H new ATOM 0 HA ASN A 51 12.967 -14.295 -45.199 1.00 50.42 H new ATOM 0 HB2 ASN A 51 14.607 -15.625 -47.393 1.00 31.11 H new ATOM 0 HB3 ASN A 51 13.863 -14.040 -47.461 1.00 31.11 H new ATOM 0 HD21 ASN A 51 17.487 -14.610 -45.612 1.00 73.32 H new ATOM 0 HD22 ASN A 51 16.532 -15.953 -46.249 1.00 73.32 H new ATOM 600 N TYR A 52 10.960 -15.320 -46.189 1.00 10.21 N ATOM 601 CA TYR A 52 9.746 -15.898 -46.751 1.00 3.30 C ATOM 602 C TYR A 52 9.912 -16.165 -48.245 1.00 11.34 C ATOM 603 O TYR A 52 10.677 -15.485 -48.929 1.00 43.52 O ATOM 604 CB TYR A 52 8.556 -14.966 -46.518 1.00 62.00 C ATOM 605 CG TYR A 52 7.231 -15.560 -46.937 1.00 32.20 C ATOM 606 CD1 TYR A 52 6.539 -16.427 -46.100 1.00 40.52 C ATOM 607 CD2 TYR A 52 6.670 -15.254 -48.170 1.00 45.43 C ATOM 608 CE1 TYR A 52 5.328 -16.972 -46.479 1.00 40.11 C ATOM 609 CE2 TYR A 52 5.458 -15.793 -48.558 1.00 43.41 C ATOM 610 CZ TYR A 52 4.791 -16.652 -47.709 1.00 10.14 C ATOM 611 OH TYR A 52 3.585 -17.192 -48.091 1.00 44.14 O ATOM 0 H TYR A 52 10.813 -14.456 -45.667 1.00 10.21 H new ATOM 0 HA TYR A 52 9.559 -16.847 -46.248 1.00 3.30 H new ATOM 0 HB2 TYR A 52 8.510 -14.707 -45.460 1.00 62.00 H new ATOM 0 HB3 TYR A 52 8.719 -14.038 -47.067 1.00 62.00 H new ATOM 0 HD1 TYR A 52 6.956 -16.679 -45.136 1.00 40.52 H new ATOM 0 HD2 TYR A 52 7.190 -14.583 -48.838 1.00 45.43 H new ATOM 0 HE1 TYR A 52 4.804 -17.645 -45.816 1.00 40.11 H new ATOM 0 HE2 TYR A 52 5.036 -15.543 -49.520 1.00 43.41 H new ATOM 0 HH TYR A 52 3.348 -16.864 -48.984 1.00 44.14 H new ATOM 621 N HIS A 53 9.188 -17.162 -48.745 1.00 4.35 N ATOM 622 CA HIS A 53 9.252 -17.519 -50.158 1.00 64.30 C ATOM 623 C HIS A 53 8.791 -16.358 -51.034 1.00 15.24 C ATOM 624 O HIS A 53 7.594 -16.160 -51.241 1.00 43.01 O ATOM 625 CB HIS A 53 8.393 -18.754 -50.433 1.00 71.52 C ATOM 626 CG HIS A 53 8.761 -19.938 -49.594 1.00 51.52 C ATOM 627 ND1 HIS A 53 9.474 -21.014 -50.082 1.00 23.32 N ATOM 628 CD2 HIS A 53 8.514 -20.213 -48.292 1.00 32.41 C ATOM 629 CE1 HIS A 53 9.646 -21.899 -49.117 1.00 25.11 C ATOM 630 NE2 HIS A 53 9.074 -21.437 -48.021 1.00 3.24 N ATOM 0 H HIS A 53 8.551 -17.736 -48.193 1.00 4.35 H new ATOM 0 HA HIS A 53 10.290 -17.745 -50.403 1.00 64.30 H new ATOM 0 HB2 HIS A 53 7.347 -18.505 -50.257 1.00 71.52 H new ATOM 0 HB3 HIS A 53 8.484 -19.023 -51.485 1.00 71.52 H new ATOM 0 HD2 HIS A 53 7.976 -19.586 -47.596 1.00 32.41 H new ATOM 0 HE1 HIS A 53 10.166 -22.841 -49.209 1.00 25.11 H new ATOM 0 HE2 HIS A 53 9.052 -21.912 -47.119 1.00 3.24 H new ATOM 638 N THR A 54 9.749 -15.591 -51.545 1.00 13.33 N ATOM 639 CA THR A 54 9.442 -14.450 -52.396 1.00 44.32 C ATOM 640 C THR A 54 10.307 -14.451 -53.652 1.00 72.52 C ATOM 641 O THR A 54 9.809 -14.640 -54.762 1.00 50.04 O ATOM 642 CB THR A 54 9.646 -13.120 -51.647 1.00 14.14 C ATOM 643 OG1 THR A 54 10.861 -13.163 -50.893 1.00 5.42 O ATOM 644 CG2 THR A 54 8.475 -12.837 -50.717 1.00 10.02 C ATOM 0 H THR A 54 10.745 -15.740 -51.383 1.00 13.33 H new ATOM 0 HA THR A 54 8.394 -14.541 -52.681 1.00 44.32 H new ATOM 0 HB THR A 54 9.705 -12.319 -52.384 1.00 14.14 H new ATOM 0 HG1 THR A 54 10.768 -13.806 -50.160 1.00 5.42 H new ATOM 0 HG21 THR A 54 8.642 -11.893 -50.199 1.00 10.02 H new ATOM 0 HG22 THR A 54 7.555 -12.774 -51.299 1.00 10.02 H new ATOM 0 HG23 THR A 54 8.388 -13.641 -49.986 1.00 10.02 H new ATOM 652 N THR A 55 11.606 -14.239 -53.469 1.00 70.34 N ATOM 653 CA THR A 55 12.542 -14.215 -54.587 1.00 74.04 C ATOM 654 C THR A 55 12.569 -15.557 -55.311 1.00 72.22 C ATOM 655 O THR A 55 12.215 -15.647 -56.486 1.00 51.52 O ATOM 656 CB THR A 55 13.968 -13.869 -54.119 1.00 42.12 C ATOM 657 OG1 THR A 55 13.975 -12.592 -53.470 1.00 45.20 O ATOM 658 CG2 THR A 55 14.934 -13.851 -55.294 1.00 33.30 C ATOM 0 H THR A 55 12.035 -14.081 -52.557 1.00 70.34 H new ATOM 0 HA THR A 55 12.195 -13.442 -55.273 1.00 74.04 H new ATOM 0 HB THR A 55 14.291 -14.636 -53.415 1.00 42.12 H new ATOM 0 HG1 THR A 55 14.885 -12.380 -53.174 1.00 45.20 H new ATOM 0 HG21 THR A 55 15.935 -13.604 -54.939 1.00 33.30 H new ATOM 0 HG22 THR A 55 14.949 -14.833 -55.768 1.00 33.30 H new ATOM 0 HG23 THR A 55 14.612 -13.103 -56.019 1.00 33.30 H new ATOM 666 N LYS A 56 12.990 -16.597 -54.601 1.00 0.34 N ATOM 667 CA LYS A 56 13.062 -17.936 -55.174 1.00 21.35 C ATOM 668 C LYS A 56 12.718 -18.994 -54.130 1.00 34.14 C ATOM 669 O LYS A 56 11.635 -19.578 -54.158 1.00 30.41 O ATOM 670 CB LYS A 56 14.460 -18.198 -55.739 1.00 23.00 C ATOM 671 CG LYS A 56 14.669 -19.628 -56.206 1.00 4.20 C ATOM 672 CD LYS A 56 16.096 -19.857 -56.677 1.00 4.51 C ATOM 673 CE LYS A 56 17.093 -19.673 -55.543 1.00 33.14 C ATOM 674 NZ LYS A 56 18.350 -20.437 -55.780 1.00 51.13 N ATOM 0 H LYS A 56 13.287 -16.539 -53.627 1.00 0.34 H new ATOM 0 HA LYS A 56 12.333 -17.997 -55.982 1.00 21.35 H new ATOM 0 HB2 LYS A 56 14.637 -17.522 -56.575 1.00 23.00 H new ATOM 0 HB3 LYS A 56 15.201 -17.962 -54.976 1.00 23.00 H new ATOM 0 HG2 LYS A 56 14.439 -20.315 -55.392 1.00 4.20 H new ATOM 0 HG3 LYS A 56 13.977 -19.852 -57.017 1.00 4.20 H new ATOM 0 HD2 LYS A 56 16.189 -20.864 -57.085 1.00 4.51 H new ATOM 0 HD3 LYS A 56 16.330 -19.163 -57.485 1.00 4.51 H new ATOM 0 HE2 LYS A 56 17.327 -18.614 -55.433 1.00 33.14 H new ATOM 0 HE3 LYS A 56 16.641 -19.998 -54.606 1.00 33.14 H new ATOM 0 HZ1 LYS A 56 19.003 -20.286 -54.985 1.00 51.13 H new ATOM 0 HZ2 LYS A 56 18.131 -21.450 -55.860 1.00 51.13 H new ATOM 0 HZ3 LYS A 56 18.795 -20.109 -56.661 1.00 51.13 H new ATOM 688 N ASP A 57 13.646 -19.234 -53.211 1.00 34.30 N ATOM 689 CA ASP A 57 13.441 -20.221 -52.156 1.00 4.32 C ATOM 690 C ASP A 57 13.646 -19.596 -50.780 1.00 71.11 C ATOM 691 O ASP A 57 14.369 -18.608 -50.638 1.00 21.13 O ATOM 692 CB ASP A 57 14.392 -21.403 -52.341 1.00 1.12 C ATOM 693 CG ASP A 57 13.745 -22.728 -51.989 1.00 14.23 C ATOM 694 OD1 ASP A 57 12.956 -23.240 -52.810 1.00 44.13 O ATOM 695 OD2 ASP A 57 14.029 -23.253 -50.892 1.00 70.23 O ATOM 0 H ASP A 57 14.548 -18.759 -53.175 1.00 34.30 H new ATOM 0 HA ASP A 57 12.414 -20.579 -52.223 1.00 4.32 H new ATOM 0 HB2 ASP A 57 14.733 -21.432 -53.376 1.00 1.12 H new ATOM 0 HB3 ASP A 57 15.275 -21.256 -51.718 1.00 1.12 H new ATOM 700 N CYS A 58 13.009 -20.176 -49.770 1.00 21.21 N ATOM 701 CA CYS A 58 13.121 -19.675 -48.405 1.00 3.22 C ATOM 702 C CYS A 58 14.487 -20.007 -47.814 1.00 54.11 C ATOM 703 O CYS A 58 15.341 -19.133 -47.669 1.00 75.20 O ATOM 704 CB CYS A 58 12.015 -20.268 -47.530 1.00 64.10 C ATOM 705 SG CYS A 58 12.157 -19.847 -45.777 1.00 23.34 S ATOM 0 H CYS A 58 12.409 -20.995 -49.870 1.00 21.21 H new ATOM 0 HA CYS A 58 13.011 -18.591 -48.432 1.00 3.22 H new ATOM 0 HB2 CYS A 58 11.049 -19.922 -47.899 1.00 64.10 H new ATOM 0 HB3 CYS A 58 12.026 -21.353 -47.634 1.00 64.10 H new ATOM 0 HG CYS A 58 12.267 -18.558 -45.648 1.00 23.34 H new TER 711 CYS A 58 HETATM 712 ZN ZN A 101 13.267 -8.569 -33.698 1.00 51.24 ZN HETATM 713 ZN ZN A 102 9.822 -22.007 -45.125 1.00 51.10 ZN