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 20 CYS SG : rot 180:sc= 0.262 USER MOD Set 1.2: A 22 SER OG : rot 94:sc= 0.408 USER MOD Set 2.1: A 17 CYS SG : rot 62:sc= -0.286 USER MOD Set 2.2: A 35 CYS SG : rot 160:sc= -0.62 USER MOD Set 2.3: A 40 CYS SG : rot -119:sc= 0.463 USER MOD Set 3.1: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 46 THR OG1 : rot -11:sc= -0.664 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc=-0.00824 X(o=-0.0082,f=-0.036) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0.0105 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.4 K(o=-0.4,f=-1.7!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.387) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot -20:sc= 0.692 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= -0.106 X(o=-0.11,f=-0.031) USER MOD Single : A 52 TYR OH : rot -130:sc= -0.648 USER MOD Single : A 53 HIS : no HD1:sc= -2.01 K(o=-2,f=-1.4) USER MOD Single : A 54 THR OG1 : rot -68:sc= 0.3 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.142 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 CYS SG : rot 57:sc= 0.374 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 13 0.251 -17.554 -30.005 1.00 54.55 N ATOM 2 CA SER A 13 -0.137 -17.011 -31.302 1.00 62.22 C ATOM 3 C SER A 13 1.076 -16.457 -32.043 1.00 1.40 C ATOM 4 O SER A 13 1.585 -17.077 -32.979 1.00 3.22 O ATOM 5 CB SER A 13 -1.187 -15.913 -31.126 1.00 43.24 C ATOM 6 OG SER A 13 -2.493 -16.461 -31.073 1.00 61.21 O ATOM 0 HA SER A 13 -0.565 -17.820 -31.894 1.00 62.22 H new ATOM 0 HB2 SER A 13 -0.985 -15.356 -30.211 1.00 43.24 H new ATOM 0 HB3 SER A 13 -1.119 -15.205 -31.952 1.00 43.24 H new ATOM 0 HG SER A 13 -3.146 -15.739 -30.958 1.00 61.21 H new ATOM 12 N LEU A 14 1.535 -15.285 -31.618 1.00 72.42 N ATOM 13 CA LEU A 14 2.689 -14.645 -32.242 1.00 21.44 C ATOM 14 C LEU A 14 3.930 -15.522 -32.119 1.00 53.30 C ATOM 15 O LEU A 14 3.958 -16.473 -31.337 1.00 32.42 O ATOM 16 CB LEU A 14 2.948 -13.280 -31.599 1.00 41.33 C ATOM 17 CG LEU A 14 2.109 -12.118 -32.129 1.00 61.12 C ATOM 18 CD1 LEU A 14 0.632 -12.353 -31.846 1.00 51.12 C ATOM 19 CD2 LEU A 14 2.568 -10.804 -31.515 1.00 11.13 C ATOM 0 H LEU A 14 1.127 -14.759 -30.845 1.00 72.42 H new ATOM 0 HA LEU A 14 2.469 -14.506 -33.301 1.00 21.44 H new ATOM 0 HB2 LEU A 14 2.775 -13.367 -30.526 1.00 41.33 H new ATOM 0 HB3 LEU A 14 4.001 -13.032 -31.732 1.00 41.33 H new ATOM 0 HG LEU A 14 2.247 -12.059 -33.209 1.00 61.12 H new ATOM 0 HD11 LEU A 14 0.050 -11.515 -32.230 1.00 51.12 H new ATOM 0 HD12 LEU A 14 0.310 -13.273 -32.334 1.00 51.12 H new ATOM 0 HD13 LEU A 14 0.477 -12.439 -30.771 1.00 51.12 H new ATOM 0 HD21 LEU A 14 1.959 -9.988 -31.904 1.00 11.13 H new ATOM 0 HD22 LEU A 14 2.461 -10.852 -30.431 1.00 11.13 H new ATOM 0 HD23 LEU A 14 3.614 -10.629 -31.769 1.00 11.13 H new ATOM 31 N LYS A 15 4.959 -15.194 -32.894 1.00 1.33 N ATOM 32 CA LYS A 15 6.206 -15.949 -32.870 1.00 64.40 C ATOM 33 C LYS A 15 7.322 -15.136 -32.223 1.00 61.14 C ATOM 34 O LYS A 15 7.193 -13.926 -32.036 1.00 41.43 O ATOM 35 CB LYS A 15 6.610 -16.350 -34.290 1.00 20.11 C ATOM 36 CG LYS A 15 5.460 -16.893 -35.120 1.00 42.40 C ATOM 37 CD LYS A 15 4.762 -18.047 -34.417 1.00 32.14 C ATOM 38 CE LYS A 15 5.719 -19.199 -34.152 1.00 34.20 C ATOM 39 NZ LYS A 15 5.102 -20.516 -34.469 1.00 24.40 N ATOM 0 H LYS A 15 4.953 -14.410 -33.546 1.00 1.33 H new ATOM 0 HA LYS A 15 6.046 -16.849 -32.276 1.00 64.40 H new ATOM 0 HB2 LYS A 15 7.035 -15.483 -34.796 1.00 20.11 H new ATOM 0 HB3 LYS A 15 7.395 -17.104 -34.236 1.00 20.11 H new ATOM 0 HG2 LYS A 15 4.742 -16.096 -35.314 1.00 42.40 H new ATOM 0 HG3 LYS A 15 5.834 -17.228 -36.087 1.00 42.40 H new ATOM 0 HD2 LYS A 15 4.340 -17.699 -33.474 1.00 32.14 H new ATOM 0 HD3 LYS A 15 3.930 -18.397 -35.028 1.00 32.14 H new ATOM 0 HE2 LYS A 15 6.621 -19.067 -34.750 1.00 34.20 H new ATOM 0 HE3 LYS A 15 6.025 -19.184 -33.106 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 5.786 -21.275 -34.275 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 4.256 -20.654 -33.880 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 4.833 -20.541 -35.473 1.00 24.40 H new ATOM 53 N ALA A 16 8.418 -15.807 -31.885 1.00 11.23 N ATOM 54 CA ALA A 16 9.558 -15.146 -31.262 1.00 35.12 C ATOM 55 C ALA A 16 10.669 -14.897 -32.277 1.00 51.43 C ATOM 56 O ALA A 16 11.290 -15.836 -32.775 1.00 20.24 O ATOM 57 CB ALA A 16 10.079 -15.976 -30.099 1.00 5.14 C ATOM 0 H ALA A 16 8.541 -16.809 -32.032 1.00 11.23 H new ATOM 0 HA ALA A 16 9.224 -14.180 -30.883 1.00 35.12 H new ATOM 0 HB1 ALA A 16 10.930 -15.470 -29.643 1.00 5.14 H new ATOM 0 HB2 ALA A 16 9.290 -16.098 -29.357 1.00 5.14 H new ATOM 0 HB3 ALA A 16 10.391 -16.955 -30.462 1.00 5.14 H new ATOM 63 N CYS A 17 10.915 -13.626 -32.577 1.00 62.20 N ATOM 64 CA CYS A 17 11.951 -13.254 -33.533 1.00 74.52 C ATOM 65 C CYS A 17 13.273 -13.936 -33.196 1.00 62.20 C ATOM 66 O CYS A 17 13.556 -14.221 -32.032 1.00 40.35 O ATOM 67 CB CYS A 17 12.137 -11.736 -33.551 1.00 41.25 C ATOM 68 SG CYS A 17 12.969 -11.110 -35.029 1.00 12.21 S ATOM 0 H CYS A 17 10.411 -12.837 -32.172 1.00 62.20 H new ATOM 0 HA CYS A 17 11.634 -13.586 -34.522 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.160 -11.260 -33.469 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.710 -11.441 -32.672 1.00 41.25 H new ATOM 0 HG CYS A 17 12.252 -11.382 -36.079 1.00 12.21 H new ATOM 74 N ILE A 18 14.077 -14.197 -34.222 1.00 63.34 N ATOM 75 CA ILE A 18 15.368 -14.846 -34.033 1.00 40.43 C ATOM 76 C ILE A 18 16.432 -13.841 -33.604 1.00 70.44 C ATOM 77 O ILE A 18 17.600 -14.191 -33.437 1.00 15.35 O ATOM 78 CB ILE A 18 15.835 -15.553 -35.320 1.00 24.24 C ATOM 79 CG1 ILE A 18 16.000 -14.539 -36.454 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.849 -16.641 -35.714 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.458 -15.158 -37.756 1.00 72.43 C ATOM 0 H ILE A 18 13.857 -13.969 -35.192 1.00 63.34 H new ATOM 0 HA ILE A 18 15.236 -15.589 -33.246 1.00 40.43 H new ATOM 0 HB ILE A 18 16.802 -16.018 -35.131 1.00 24.24 H new ATOM 0 HG12 ILE A 18 15.050 -14.031 -36.617 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.720 -13.779 -36.149 1.00 11.34 H new ATOM 0 HG21 ILE A 18 15.193 -17.131 -36.625 1.00 41.20 H new ATOM 0 HG22 ILE A 18 14.778 -17.375 -34.912 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.869 -16.198 -35.888 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.553 -14.381 -38.515 1.00 72.43 H new ATOM 0 HD12 ILE A 18 17.423 -15.642 -37.609 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.728 -15.898 -38.084 1.00 72.43 H new ATOM 93 N ARG A 19 16.018 -12.590 -33.425 1.00 35.11 N ATOM 94 CA ARG A 19 16.935 -11.535 -33.014 1.00 51.21 C ATOM 95 C ARG A 19 16.878 -11.321 -31.504 1.00 31.31 C ATOM 96 O ARG A 19 17.890 -11.432 -30.813 1.00 23.30 O ATOM 97 CB ARG A 19 16.600 -10.228 -33.737 1.00 13.22 C ATOM 98 CG ARG A 19 16.642 -10.343 -35.253 1.00 53.33 C ATOM 99 CD ARG A 19 17.114 -9.048 -35.896 1.00 14.43 C ATOM 100 NE ARG A 19 18.561 -9.027 -36.086 1.00 15.31 N ATOM 101 CZ ARG A 19 19.235 -7.952 -36.481 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.595 -6.818 -36.727 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.553 -8.012 -36.631 1.00 0.44 N ATOM 0 H ARG A 19 15.054 -12.284 -33.558 1.00 35.11 H new ATOM 0 HA ARG A 19 17.946 -11.843 -33.282 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.606 -9.899 -33.433 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.302 -9.457 -33.420 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.308 -11.157 -35.539 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.650 -10.596 -35.628 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.620 -8.921 -36.859 1.00 14.43 H new ATOM 0 HD3 ARG A 19 16.818 -8.205 -35.272 1.00 14.43 H new ATOM 0 HE ARG A 19 19.083 -9.884 -35.906 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.583 -6.769 -36.613 1.00 25.50 H new ATOM 0 HH12 ARG A 19 19.115 -5.994 -37.030 1.00 25.50 H new ATOM 0 HH21 ARG A 19 21.049 -8.884 -36.443 1.00 0.44 H new ATOM 0 HH22 ARG A 19 21.070 -7.187 -36.934 1.00 0.44 H new ATOM 117 N CYS A 20 15.687 -11.015 -31.001 1.00 40.24 N ATOM 118 CA CYS A 20 15.498 -10.785 -29.573 1.00 64.12 C ATOM 119 C CYS A 20 14.188 -11.401 -29.092 1.00 61.01 C ATOM 120 O CYS A 20 13.625 -10.979 -28.084 1.00 15.34 O ATOM 121 CB CYS A 20 15.512 -9.286 -29.270 1.00 44.34 C ATOM 122 SG CYS A 20 14.466 -8.302 -30.369 1.00 71.43 S ATOM 0 H CYS A 20 14.839 -10.921 -31.560 1.00 40.24 H new ATOM 0 HA CYS A 20 16.321 -11.263 -29.041 1.00 64.12 H new ATOM 0 HB2 CYS A 20 15.187 -9.131 -28.241 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.537 -8.922 -29.339 1.00 44.34 H new ATOM 0 HG CYS A 20 14.542 -7.048 -30.033 1.00 71.43 H new ATOM 128 N ASN A 21 13.708 -12.403 -29.822 1.00 52.45 N ATOM 129 CA ASN A 21 12.463 -13.077 -29.471 1.00 43.11 C ATOM 130 C ASN A 21 11.339 -12.067 -29.260 1.00 25.21 C ATOM 131 O ASN A 21 10.714 -12.030 -28.201 1.00 11.14 O ATOM 132 CB ASN A 21 12.652 -13.917 -28.208 1.00 25.00 C ATOM 133 CG ASN A 21 13.996 -14.618 -28.174 1.00 63.52 C ATOM 134 OD1 ASN A 21 14.474 -15.117 -29.194 1.00 52.22 O ATOM 135 ND2 ASN A 21 14.615 -14.658 -27.000 1.00 70.13 N ATOM 0 H ASN A 21 14.162 -12.766 -30.660 1.00 52.45 H new ATOM 0 HA ASN A 21 12.188 -13.733 -30.297 1.00 43.11 H new ATOM 0 HB2 ASN A 21 12.558 -13.276 -27.331 1.00 25.00 H new ATOM 0 HB3 ASN A 21 11.857 -14.660 -28.147 1.00 25.00 H new ATOM 0 HD21 ASN A 21 15.523 -15.115 -26.918 1.00 70.13 H new ATOM 0 HD22 ASN A 21 14.182 -14.232 -26.181 1.00 70.13 H new ATOM 142 N SER A 22 11.087 -11.249 -30.278 1.00 72.44 N ATOM 143 CA SER A 22 10.041 -10.237 -30.203 1.00 71.51 C ATOM 144 C SER A 22 8.718 -10.782 -30.731 1.00 60.42 C ATOM 145 O SER A 22 8.672 -11.777 -31.457 1.00 13.13 O ATOM 146 CB SER A 22 10.447 -8.994 -30.999 1.00 40.32 C ATOM 147 OG SER A 22 10.985 -7.997 -30.148 1.00 55.02 O ATOM 0 H SER A 22 11.593 -11.268 -31.163 1.00 72.44 H new ATOM 0 HA SER A 22 9.909 -9.963 -29.156 1.00 71.51 H new ATOM 0 HB2 SER A 22 11.183 -9.267 -31.755 1.00 40.32 H new ATOM 0 HB3 SER A 22 9.580 -8.597 -31.527 1.00 40.32 H new ATOM 0 HG SER A 22 11.961 -8.081 -30.122 1.00 55.02 H new ATOM 153 N PRO A 23 7.614 -10.118 -30.361 1.00 72.43 N ATOM 154 CA PRO A 23 6.269 -10.516 -30.785 1.00 15.11 C ATOM 155 C PRO A 23 6.034 -10.273 -32.271 1.00 53.44 C ATOM 156 O PRO A 23 5.884 -9.132 -32.708 1.00 32.33 O ATOM 157 CB PRO A 23 5.351 -9.623 -29.945 1.00 14.23 C ATOM 158 CG PRO A 23 6.179 -8.427 -29.623 1.00 55.40 C ATOM 159 CD PRO A 23 7.593 -8.924 -29.499 1.00 62.45 C ATOM 0 HA PRO A 23 6.096 -11.582 -30.641 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.453 -9.346 -30.498 1.00 14.23 H new ATOM 0 HB3 PRO A 23 5.023 -10.133 -29.039 1.00 14.23 H new ATOM 0 HG2 PRO A 23 6.097 -7.673 -30.406 1.00 55.40 H new ATOM 0 HG3 PRO A 23 5.847 -7.960 -28.696 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.312 -8.176 -29.832 1.00 62.45 H new ATOM 0 HD3 PRO A 23 7.843 -9.169 -28.467 1.00 62.45 H new ATOM 167 N ALA A 24 6.002 -11.353 -33.046 1.00 62.21 N ATOM 168 CA ALA A 24 5.783 -11.256 -34.483 1.00 41.21 C ATOM 169 C ALA A 24 4.407 -11.794 -34.866 1.00 65.22 C ATOM 170 O ALA A 24 4.040 -12.909 -34.495 1.00 50.24 O ATOM 171 CB ALA A 24 6.872 -12.006 -35.236 1.00 33.23 C ATOM 0 H ALA A 24 6.125 -12.305 -32.702 1.00 62.21 H new ATOM 0 HA ALA A 24 5.824 -10.203 -34.761 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.695 -11.925 -36.308 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.844 -11.575 -34.995 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.858 -13.056 -34.945 1.00 33.23 H new ATOM 177 N LYS A 25 3.651 -10.994 -35.611 1.00 1.21 N ATOM 178 CA LYS A 25 2.316 -11.389 -36.045 1.00 31.24 C ATOM 179 C LYS A 25 2.362 -12.705 -36.817 1.00 23.15 C ATOM 180 O LYS A 25 2.859 -12.758 -37.942 1.00 34.45 O ATOM 181 CB LYS A 25 1.698 -10.295 -36.918 1.00 11.43 C ATOM 182 CG LYS A 25 0.310 -10.639 -37.432 1.00 64.31 C ATOM 183 CD LYS A 25 -0.651 -10.929 -36.292 1.00 22.54 C ATOM 184 CE LYS A 25 -0.814 -9.722 -35.380 1.00 32.22 C ATOM 185 NZ LYS A 25 -1.957 -9.888 -34.441 1.00 72.30 N ATOM 0 H LYS A 25 3.940 -10.068 -35.927 1.00 1.21 H new ATOM 0 HA LYS A 25 1.699 -11.530 -35.158 1.00 31.24 H new ATOM 0 HB2 LYS A 25 1.645 -9.370 -36.344 1.00 11.43 H new ATOM 0 HB3 LYS A 25 2.354 -10.105 -37.767 1.00 11.43 H new ATOM 0 HG2 LYS A 25 -0.073 -9.812 -38.030 1.00 64.31 H new ATOM 0 HG3 LYS A 25 0.369 -11.507 -38.089 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.622 -11.214 -36.697 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -0.285 -11.777 -35.713 1.00 22.54 H new ATOM 0 HE2 LYS A 25 0.104 -9.569 -34.812 1.00 32.22 H new ATOM 0 HE3 LYS A 25 -0.967 -8.828 -35.984 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -2.035 -9.045 -33.837 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -2.837 -10.008 -34.983 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -1.799 -10.727 -33.847 1.00 72.30 H new ATOM 199 N TYR A 26 1.841 -13.762 -36.205 1.00 14.54 N ATOM 200 CA TYR A 26 1.823 -15.077 -36.834 1.00 5.43 C ATOM 201 C TYR A 26 0.611 -15.227 -37.750 1.00 41.45 C ATOM 202 O TYR A 26 -0.516 -14.927 -37.359 1.00 13.24 O ATOM 203 CB TYR A 26 1.810 -16.174 -35.768 1.00 74.34 C ATOM 204 CG TYR A 26 1.566 -17.558 -36.328 1.00 73.25 C ATOM 205 CD1 TYR A 26 2.236 -17.999 -37.462 1.00 43.44 C ATOM 206 CD2 TYR A 26 0.666 -18.425 -35.720 1.00 32.24 C ATOM 207 CE1 TYR A 26 2.015 -19.262 -37.977 1.00 11.23 C ATOM 208 CE2 TYR A 26 0.440 -19.690 -36.227 1.00 1.42 C ATOM 209 CZ TYR A 26 1.116 -20.104 -37.356 1.00 31.42 C ATOM 210 OH TYR A 26 0.894 -21.363 -37.864 1.00 2.15 O ATOM 0 H TYR A 26 1.425 -13.734 -35.274 1.00 14.54 H new ATOM 0 HA TYR A 26 2.725 -15.176 -37.437 1.00 5.43 H new ATOM 0 HB2 TYR A 26 2.764 -16.167 -35.240 1.00 74.34 H new ATOM 0 HB3 TYR A 26 1.037 -15.947 -35.034 1.00 74.34 H new ATOM 0 HD1 TYR A 26 2.942 -17.343 -37.950 1.00 43.44 H new ATOM 0 HD2 TYR A 26 0.134 -18.104 -34.836 1.00 32.24 H new ATOM 0 HE1 TYR A 26 2.543 -19.588 -38.861 1.00 11.23 H new ATOM 0 HE2 TYR A 26 -0.262 -20.352 -35.742 1.00 1.42 H new ATOM 0 HH TYR A 26 0.234 -21.828 -37.309 1.00 2.15 H new ATOM 220 N ASP A 27 0.855 -15.694 -38.969 1.00 73.02 N ATOM 221 CA ASP A 27 -0.215 -15.886 -39.941 1.00 4.15 C ATOM 222 C ASP A 27 -0.267 -17.336 -40.412 1.00 35.32 C ATOM 223 O ASP A 27 0.415 -17.715 -41.364 1.00 41.34 O ATOM 224 CB ASP A 27 -0.018 -14.954 -41.138 1.00 31.34 C ATOM 225 CG ASP A 27 -1.034 -13.830 -41.171 1.00 35.24 C ATOM 226 OD1 ASP A 27 -2.201 -14.094 -41.530 1.00 24.34 O ATOM 227 OD2 ASP A 27 -0.663 -12.686 -40.835 1.00 1.34 O ATOM 0 H ASP A 27 1.783 -15.947 -39.308 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.161 -15.647 -39.456 1.00 4.15 H new ATOM 0 HB2 ASP A 27 0.986 -14.531 -41.104 1.00 31.34 H new ATOM 0 HB3 ASP A 27 -0.090 -15.531 -42.060 1.00 31.34 H new ATOM 232 N CYS A 28 -1.081 -18.142 -39.738 1.00 72.43 N ATOM 233 CA CYS A 28 -1.220 -19.552 -40.086 1.00 42.21 C ATOM 234 C CYS A 28 -1.604 -19.714 -41.553 1.00 42.24 C ATOM 235 O CYS A 28 -1.345 -20.752 -42.162 1.00 13.44 O ATOM 236 CB CYS A 28 -2.270 -20.217 -39.195 1.00 63.42 C ATOM 237 SG CYS A 28 -3.882 -19.397 -39.215 1.00 43.22 S ATOM 0 H CYS A 28 -1.654 -17.844 -38.949 1.00 72.43 H new ATOM 0 HA CYS A 28 -0.257 -20.038 -39.925 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -2.397 -21.252 -39.512 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -1.899 -20.241 -38.170 1.00 63.42 H new ATOM 0 HG CYS A 28 -4.703 -20.034 -38.433 1.00 43.22 H new ATOM 243 N TYR A 29 -2.226 -18.682 -42.114 1.00 21.53 N ATOM 244 CA TYR A 29 -2.650 -18.711 -43.509 1.00 33.20 C ATOM 245 C TYR A 29 -1.501 -19.137 -44.419 1.00 53.22 C ATOM 246 O TYR A 29 -1.654 -20.026 -45.257 1.00 74.22 O ATOM 247 CB TYR A 29 -3.170 -17.338 -43.934 1.00 74.22 C ATOM 248 CG TYR A 29 -4.570 -17.371 -44.505 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.682 -17.385 -43.672 1.00 41.51 C ATOM 250 CD2 TYR A 29 -4.781 -17.387 -45.879 1.00 34.34 C ATOM 251 CE1 TYR A 29 -6.963 -17.415 -44.189 1.00 70.24 C ATOM 252 CE2 TYR A 29 -6.058 -17.416 -46.405 1.00 1.15 C ATOM 253 CZ TYR A 29 -7.145 -17.432 -45.556 1.00 14.31 C ATOM 254 OH TYR A 29 -8.419 -17.461 -46.075 1.00 20.23 O ATOM 0 H TYR A 29 -2.448 -17.815 -41.624 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.454 -19.441 -43.603 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -3.154 -16.670 -43.073 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.493 -16.917 -44.677 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.543 -17.372 -42.601 1.00 41.51 H new ATOM 0 HD2 TYR A 29 -3.932 -17.377 -46.547 1.00 34.34 H new ATOM 0 HE1 TYR A 29 -7.816 -17.425 -43.527 1.00 70.24 H new ATOM 0 HE2 TYR A 29 -6.204 -17.426 -47.475 1.00 1.15 H new ATOM 0 HH TYR A 29 -8.373 -17.469 -47.054 1.00 20.23 H new ATOM 264 N LEU A 30 -0.351 -18.496 -44.247 1.00 4.24 N ATOM 265 CA LEU A 30 0.826 -18.807 -45.052 1.00 14.30 C ATOM 266 C LEU A 30 1.998 -19.215 -44.165 1.00 30.32 C ATOM 267 O LEU A 30 3.147 -19.227 -44.607 1.00 44.31 O ATOM 268 CB LEU A 30 1.215 -17.602 -45.908 1.00 14.34 C ATOM 269 CG LEU A 30 0.109 -17.019 -46.789 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.668 -15.940 -47.704 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.559 -18.117 -47.603 1.00 31.10 C ATOM 0 H LEU A 30 -0.208 -17.758 -43.558 1.00 4.24 H new ATOM 0 HA LEU A 30 0.579 -19.644 -45.705 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.579 -16.815 -45.248 1.00 14.34 H new ATOM 0 HB3 LEU A 30 2.048 -17.891 -46.549 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.642 -16.565 -46.143 1.00 4.02 H new ATOM 0 HD11 LEU A 30 -0.133 -15.537 -48.323 1.00 62.44 H new ATOM 0 HD12 LEU A 30 1.099 -15.140 -47.102 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.440 -16.369 -48.343 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.343 -17.684 -48.224 1.00 31.10 H new ATOM 0 HD22 LEU A 30 0.182 -18.600 -48.239 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -0.995 -18.855 -46.930 1.00 31.10 H new ATOM 283 N GLN A 31 1.700 -19.552 -42.915 1.00 30.13 N ATOM 284 CA GLN A 31 2.730 -19.963 -41.968 1.00 62.14 C ATOM 285 C GLN A 31 3.885 -18.967 -41.954 1.00 23.35 C ATOM 286 O GLN A 31 5.052 -19.355 -41.992 1.00 45.25 O ATOM 287 CB GLN A 31 3.248 -21.359 -42.320 1.00 64.41 C ATOM 288 CG GLN A 31 2.246 -22.467 -42.044 1.00 15.13 C ATOM 289 CD GLN A 31 1.251 -22.648 -43.173 1.00 31.42 C ATOM 290 OE1 GLN A 31 1.553 -22.369 -44.333 1.00 1.42 O ATOM 291 NE2 GLN A 31 0.055 -23.119 -42.839 1.00 32.40 N ATOM 0 H GLN A 31 0.754 -19.549 -42.534 1.00 30.13 H new ATOM 0 HA GLN A 31 2.285 -19.989 -40.973 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.520 -21.381 -43.375 1.00 64.41 H new ATOM 0 HB3 GLN A 31 4.158 -21.554 -41.752 1.00 64.41 H new ATOM 0 HG2 GLN A 31 2.781 -23.403 -41.882 1.00 15.13 H new ATOM 0 HG3 GLN A 31 1.708 -22.244 -41.123 1.00 15.13 H new ATOM 0 HE21 GLN A 31 -0.153 -23.337 -41.865 1.00 32.40 H new ATOM 0 HE22 GLN A 31 -0.655 -23.262 -43.557 1.00 32.40 H new ATOM 300 N ARG A 32 3.551 -17.681 -41.898 1.00 62.41 N ATOM 301 CA ARG A 32 4.560 -16.630 -41.882 1.00 24.12 C ATOM 302 C ARG A 32 4.453 -15.795 -40.608 1.00 22.40 C ATOM 303 O ARG A 32 3.415 -15.782 -39.949 1.00 34.44 O ATOM 304 CB ARG A 32 4.410 -15.729 -43.109 1.00 34.23 C ATOM 305 CG ARG A 32 3.044 -15.073 -43.220 1.00 2.22 C ATOM 306 CD ARG A 32 3.154 -13.634 -43.696 1.00 13.30 C ATOM 307 NE ARG A 32 4.053 -13.502 -44.839 1.00 43.31 N ATOM 308 CZ ARG A 32 4.516 -12.338 -45.280 1.00 52.04 C ATOM 309 NH1 ARG A 32 4.164 -11.210 -44.677 1.00 74.14 N ATOM 310 NH2 ARG A 32 5.332 -12.299 -46.326 1.00 70.13 N ATOM 0 H ARG A 32 2.589 -17.343 -41.863 1.00 62.41 H new ATOM 0 HA ARG A 32 5.542 -17.103 -41.906 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.175 -14.953 -43.075 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.594 -16.319 -44.007 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.422 -15.640 -43.913 1.00 2.22 H new ATOM 0 HG3 ARG A 32 2.547 -15.100 -42.250 1.00 2.22 H new ATOM 0 HD2 ARG A 32 2.165 -13.266 -43.969 1.00 13.30 H new ATOM 0 HD3 ARG A 32 3.513 -13.008 -42.879 1.00 13.30 H new ATOM 0 HE ARG A 32 4.341 -14.351 -45.326 1.00 43.31 H new ATOM 0 HH11 ARG A 32 3.537 -11.236 -43.873 1.00 74.14 H new ATOM 0 HH12 ARG A 32 4.521 -10.317 -45.017 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.605 -13.164 -46.793 1.00 70.13 H new ATOM 0 HH22 ARG A 32 5.686 -11.404 -46.663 1.00 70.13 H new ATOM 324 N ALA A 33 5.534 -15.099 -40.270 1.00 72.40 N ATOM 325 CA ALA A 33 5.561 -14.261 -39.078 1.00 21.14 C ATOM 326 C ALA A 33 6.236 -12.923 -39.364 1.00 52.21 C ATOM 327 O ALA A 33 7.286 -12.869 -40.005 1.00 45.10 O ATOM 328 CB ALA A 33 6.272 -14.982 -37.942 1.00 72.44 C ATOM 0 H ALA A 33 6.402 -15.099 -40.805 1.00 72.40 H new ATOM 0 HA ALA A 33 4.532 -14.063 -38.779 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.285 -14.344 -37.058 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.746 -15.909 -37.713 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.295 -15.210 -38.240 1.00 72.44 H new ATOM 334 N THR A 34 5.627 -11.844 -38.883 1.00 23.15 N ATOM 335 CA THR A 34 6.167 -10.506 -39.088 1.00 33.41 C ATOM 336 C THR A 34 6.482 -9.831 -37.758 1.00 5.30 C ATOM 337 O THR A 34 5.586 -9.578 -36.952 1.00 54.04 O ATOM 338 CB THR A 34 5.189 -9.620 -39.882 1.00 43.13 C ATOM 339 OG1 THR A 34 4.206 -10.435 -40.531 1.00 65.22 O ATOM 340 CG2 THR A 34 5.930 -8.788 -40.917 1.00 71.24 C ATOM 0 H THR A 34 4.759 -11.871 -38.348 1.00 23.15 H new ATOM 0 HA THR A 34 7.087 -10.621 -39.661 1.00 33.41 H new ATOM 0 HB THR A 34 4.696 -8.945 -39.183 1.00 43.13 H new ATOM 0 HG1 THR A 34 3.587 -9.864 -41.032 1.00 65.22 H new ATOM 0 HG21 THR A 34 5.218 -8.171 -41.465 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.656 -8.147 -40.417 1.00 71.24 H new ATOM 0 HG23 THR A 34 6.448 -9.449 -41.612 1.00 71.24 H new ATOM 348 N CYS A 35 7.759 -9.541 -37.535 1.00 73.14 N ATOM 349 CA CYS A 35 8.192 -8.894 -36.301 1.00 75.31 C ATOM 350 C CYS A 35 7.461 -7.573 -36.095 1.00 1.03 C ATOM 351 O CYS A 35 7.364 -6.753 -37.008 1.00 30.33 O ATOM 352 CB CYS A 35 9.703 -8.656 -36.329 1.00 1.31 C ATOM 353 SG CYS A 35 10.376 -8.010 -34.780 1.00 73.42 S ATOM 0 H CYS A 35 8.513 -9.743 -38.192 1.00 73.14 H new ATOM 0 HA CYS A 35 7.951 -9.555 -35.469 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.204 -9.594 -36.567 1.00 1.31 H new ATOM 0 HB3 CYS A 35 9.935 -7.958 -37.133 1.00 1.31 H new ATOM 0 HG CYS A 35 11.655 -8.236 -34.735 1.00 73.42 H new ATOM 359 N LYS A 36 6.944 -7.371 -34.887 1.00 32.33 N ATOM 360 CA LYS A 36 6.220 -6.149 -34.558 1.00 1.23 C ATOM 361 C LYS A 36 7.144 -5.130 -33.898 1.00 72.43 C ATOM 362 O LYS A 36 6.713 -4.343 -33.055 1.00 75.23 O ATOM 363 CB LYS A 36 5.044 -6.462 -33.631 1.00 33.23 C ATOM 364 CG LYS A 36 4.046 -7.443 -34.223 1.00 74.31 C ATOM 365 CD LYS A 36 2.988 -6.731 -35.050 1.00 42.52 C ATOM 366 CE LYS A 36 3.339 -6.738 -36.531 1.00 43.52 C ATOM 367 NZ LYS A 36 3.596 -5.365 -37.047 1.00 24.20 N ATOM 0 H LYS A 36 7.013 -8.039 -34.119 1.00 32.33 H new ATOM 0 HA LYS A 36 5.839 -5.721 -35.486 1.00 1.23 H new ATOM 0 HB2 LYS A 36 5.428 -6.868 -32.695 1.00 33.23 H new ATOM 0 HB3 LYS A 36 4.527 -5.534 -33.387 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.571 -8.166 -34.847 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.566 -8.004 -33.421 1.00 74.31 H new ATOM 0 HD2 LYS A 36 2.022 -7.215 -34.902 1.00 42.52 H new ATOM 0 HD3 LYS A 36 2.886 -5.702 -34.704 1.00 42.52 H new ATOM 0 HE2 LYS A 36 4.221 -7.357 -36.692 1.00 43.52 H new ATOM 0 HE3 LYS A 36 2.524 -7.191 -37.095 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 4.203 -5.419 -37.890 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 2.693 -4.914 -37.298 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 4.072 -4.802 -36.314 1.00 24.20 H new ATOM 381 N ARG A 37 8.413 -5.150 -34.288 1.00 23.51 N ATOM 382 CA ARG A 37 9.398 -4.226 -33.735 1.00 24.52 C ATOM 383 C ARG A 37 9.821 -3.196 -34.776 1.00 41.40 C ATOM 384 O ARG A 37 10.240 -3.548 -35.878 1.00 10.41 O ATOM 385 CB ARG A 37 10.622 -4.994 -33.233 1.00 54.40 C ATOM 386 CG ARG A 37 11.535 -4.167 -32.343 1.00 3.43 C ATOM 387 CD ARG A 37 12.014 -4.968 -31.141 1.00 15.42 C ATOM 388 NE ARG A 37 12.381 -4.105 -30.021 1.00 74.32 N ATOM 389 CZ ARG A 37 12.514 -4.540 -28.772 1.00 41.30 C ATOM 390 NH1 ARG A 37 12.312 -5.818 -28.487 1.00 71.50 N ATOM 391 NH2 ARG A 37 12.850 -3.694 -27.807 1.00 51.00 N ATOM 0 H ARG A 37 8.785 -5.795 -34.985 1.00 23.51 H new ATOM 0 HA ARG A 37 8.938 -3.701 -32.897 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.288 -5.872 -32.681 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.192 -5.354 -34.090 1.00 54.40 H new ATOM 0 HG2 ARG A 37 12.394 -3.824 -32.919 1.00 3.43 H new ATOM 0 HG3 ARG A 37 11.005 -3.278 -32.002 1.00 3.43 H new ATOM 0 HD2 ARG A 37 11.229 -5.656 -30.827 1.00 15.42 H new ATOM 0 HD3 ARG A 37 12.873 -5.575 -31.428 1.00 15.42 H new ATOM 0 HE ARG A 37 12.544 -3.115 -30.207 1.00 74.32 H new ATOM 0 HH11 ARG A 37 12.054 -6.471 -29.227 1.00 71.50 H new ATOM 0 HH12 ARG A 37 12.415 -6.149 -27.528 1.00 71.50 H new ATOM 0 HH21 ARG A 37 13.006 -2.710 -28.023 1.00 51.00 H new ATOM 0 HH22 ARG A 37 12.952 -4.028 -26.849 1.00 51.00 H new ATOM 405 N GLU A 38 9.710 -1.919 -34.418 1.00 11.22 N ATOM 406 CA GLU A 38 10.080 -0.837 -35.322 1.00 72.42 C ATOM 407 C GLU A 38 11.521 -0.997 -35.799 1.00 51.14 C ATOM 408 O GLU A 38 11.890 -0.514 -36.870 1.00 12.24 O ATOM 409 CB GLU A 38 9.908 0.517 -34.631 1.00 2.35 C ATOM 410 CG GLU A 38 8.505 0.754 -34.099 1.00 42.51 C ATOM 411 CD GLU A 38 8.501 1.471 -32.763 1.00 73.45 C ATOM 412 OE1 GLU A 38 9.314 1.104 -31.890 1.00 11.11 O ATOM 413 OE2 GLU A 38 7.683 2.399 -32.591 1.00 1.51 O ATOM 0 H GLU A 38 9.367 -1.610 -33.509 1.00 11.22 H new ATOM 0 HA GLU A 38 9.420 -0.880 -36.189 1.00 72.42 H new ATOM 0 HB2 GLU A 38 10.617 0.587 -33.806 1.00 2.35 H new ATOM 0 HB3 GLU A 38 10.159 1.310 -35.336 1.00 2.35 H new ATOM 0 HG2 GLU A 38 7.940 1.340 -34.824 1.00 42.51 H new ATOM 0 HG3 GLU A 38 7.993 -0.203 -33.995 1.00 42.51 H new ATOM 420 N GLY A 39 12.333 -1.680 -34.997 1.00 41.14 N ATOM 421 CA GLY A 39 13.724 -1.890 -35.353 1.00 53.24 C ATOM 422 C GLY A 39 13.900 -3.007 -36.363 1.00 45.11 C ATOM 423 O GLY A 39 14.901 -3.055 -37.078 1.00 31.14 O ATOM 0 H GLY A 39 12.052 -2.092 -34.107 1.00 41.14 H new ATOM 0 HA2 GLY A 39 14.135 -0.967 -35.761 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.295 -2.123 -34.454 1.00 53.24 H new ATOM 427 N CYS A 40 12.927 -3.910 -36.420 1.00 64.25 N ATOM 428 CA CYS A 40 12.981 -5.035 -37.347 1.00 15.44 C ATOM 429 C CYS A 40 11.962 -4.863 -38.469 1.00 64.11 C ATOM 430 O CYS A 40 12.310 -4.467 -39.581 1.00 5.04 O ATOM 431 CB CYS A 40 12.724 -6.347 -36.606 1.00 52.50 C ATOM 432 SG CYS A 40 14.212 -7.331 -36.309 1.00 3.34 S ATOM 0 H CYS A 40 12.092 -3.885 -35.835 1.00 64.25 H new ATOM 0 HA CYS A 40 13.978 -5.064 -37.786 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.251 -6.125 -35.649 1.00 52.50 H new ATOM 0 HB3 CYS A 40 12.016 -6.944 -37.181 1.00 52.50 H new ATOM 0 HG CYS A 40 14.095 -8.484 -36.898 1.00 3.34 H new ATOM 438 N GLY A 41 10.703 -5.166 -38.170 1.00 63.34 N ATOM 439 CA GLY A 41 9.653 -5.041 -39.164 1.00 1.13 C ATOM 440 C GLY A 41 10.020 -5.695 -40.482 1.00 72.40 C ATOM 441 O GLY A 41 10.140 -5.022 -41.505 1.00 30.33 O ATOM 0 H GLY A 41 10.391 -5.496 -37.257 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.738 -5.493 -38.780 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.441 -3.985 -39.333 1.00 1.13 H new ATOM 445 N PHE A 42 10.203 -7.011 -40.455 1.00 73.22 N ATOM 446 CA PHE A 42 10.562 -7.757 -41.656 1.00 70.21 C ATOM 447 C PHE A 42 9.705 -9.013 -41.792 1.00 50.02 C ATOM 448 O PHE A 42 9.331 -9.633 -40.797 1.00 63.35 O ATOM 449 CB PHE A 42 12.044 -8.138 -41.622 1.00 1.45 C ATOM 450 CG PHE A 42 12.384 -9.121 -40.539 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.281 -8.767 -39.204 1.00 43.14 C ATOM 452 CD2 PHE A 42 12.811 -10.401 -40.857 1.00 3.45 C ATOM 453 CE1 PHE A 42 12.593 -9.669 -38.205 1.00 70.54 C ATOM 454 CE2 PHE A 42 13.125 -11.308 -39.863 1.00 1.23 C ATOM 455 CZ PHE A 42 13.018 -10.941 -38.536 1.00 63.12 C ATOM 0 H PHE A 42 10.109 -7.583 -39.615 1.00 73.22 H new ATOM 0 HA PHE A 42 10.378 -7.118 -42.519 1.00 70.21 H new ATOM 0 HB2 PHE A 42 12.325 -8.561 -42.587 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.640 -7.236 -41.483 1.00 1.45 H new ATOM 0 HD1 PHE A 42 11.952 -7.773 -38.940 1.00 43.14 H new ATOM 0 HD2 PHE A 42 12.899 -10.693 -41.893 1.00 3.45 H new ATOM 0 HE1 PHE A 42 12.505 -9.380 -37.168 1.00 70.54 H new ATOM 0 HE2 PHE A 42 13.454 -12.303 -40.124 1.00 1.23 H new ATOM 0 HZ PHE A 42 13.266 -11.648 -37.758 1.00 63.12 H new ATOM 465 N ASP A 43 9.399 -9.380 -43.031 1.00 10.15 N ATOM 466 CA ASP A 43 8.587 -10.563 -43.299 1.00 22.42 C ATOM 467 C ASP A 43 9.461 -11.807 -43.414 1.00 12.33 C ATOM 468 O ASP A 43 10.562 -11.757 -43.964 1.00 53.25 O ATOM 469 CB ASP A 43 7.779 -10.371 -44.583 1.00 53.24 C ATOM 470 CG ASP A 43 8.625 -10.534 -45.830 1.00 30.14 C ATOM 471 OD1 ASP A 43 9.533 -9.704 -46.042 1.00 33.01 O ATOM 472 OD2 ASP A 43 8.379 -11.491 -46.595 1.00 54.03 O ATOM 0 H ASP A 43 9.700 -8.877 -43.866 1.00 10.15 H new ATOM 0 HA ASP A 43 7.900 -10.700 -42.464 1.00 22.42 H new ATOM 0 HB2 ASP A 43 6.962 -11.092 -44.605 1.00 53.24 H new ATOM 0 HB3 ASP A 43 7.329 -9.378 -44.580 1.00 53.24 H new ATOM 477 N TYR A 44 8.964 -12.923 -42.891 1.00 2.32 N ATOM 478 CA TYR A 44 9.702 -14.180 -42.932 1.00 44.10 C ATOM 479 C TYR A 44 8.803 -15.351 -42.546 1.00 75.24 C ATOM 480 O TYR A 44 7.797 -15.175 -41.859 1.00 34.10 O ATOM 481 CB TYR A 44 10.909 -14.118 -41.996 1.00 33.51 C ATOM 482 CG TYR A 44 10.544 -13.838 -40.555 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.205 -12.556 -40.141 1.00 1.20 C ATOM 484 CD2 TYR A 44 10.540 -14.855 -39.608 1.00 33.54 C ATOM 485 CE1 TYR A 44 9.871 -12.295 -38.826 1.00 42.45 C ATOM 486 CE2 TYR A 44 10.207 -14.603 -38.291 1.00 41.44 C ATOM 487 CZ TYR A 44 9.873 -13.321 -37.906 1.00 43.31 C ATOM 488 OH TYR A 44 9.542 -13.067 -36.595 1.00 24.35 O ATOM 0 H TYR A 44 8.054 -12.983 -42.434 1.00 2.32 H new ATOM 0 HA TYR A 44 10.051 -14.334 -43.953 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.448 -15.064 -42.048 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.591 -13.343 -42.347 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.202 -11.750 -40.859 1.00 1.20 H new ATOM 0 HD2 TYR A 44 10.802 -15.859 -39.907 1.00 33.54 H new ATOM 0 HE1 TYR A 44 9.610 -11.292 -38.521 1.00 42.45 H new ATOM 0 HE2 TYR A 44 10.208 -15.405 -37.567 1.00 41.44 H new ATOM 0 HH TYR A 44 9.592 -13.898 -36.078 1.00 24.35 H new ATOM 498 N CYS A 45 9.175 -16.546 -42.992 1.00 24.21 N ATOM 499 CA CYS A 45 8.404 -17.748 -42.694 1.00 33.24 C ATOM 500 C CYS A 45 8.661 -18.219 -41.266 1.00 42.22 C ATOM 501 O CYS A 45 9.809 -18.380 -40.850 1.00 42.24 O ATOM 502 CB CYS A 45 8.754 -18.862 -43.682 1.00 65.31 C ATOM 503 SG CYS A 45 7.333 -19.834 -44.232 1.00 72.22 S ATOM 0 H CYS A 45 10.006 -16.708 -43.561 1.00 24.21 H new ATOM 0 HA CYS A 45 7.346 -17.505 -42.792 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.238 -18.421 -44.553 1.00 65.31 H new ATOM 0 HB3 CYS A 45 9.480 -19.530 -43.218 1.00 65.31 H new ATOM 0 HG CYS A 45 6.360 -19.700 -43.380 1.00 72.22 H new ATOM 509 N THR A 46 7.585 -18.435 -40.517 1.00 45.13 N ATOM 510 CA THR A 46 7.693 -18.884 -39.135 1.00 53.23 C ATOM 511 C THR A 46 8.069 -20.360 -39.065 1.00 75.43 C ATOM 512 O THR A 46 8.384 -20.880 -37.994 1.00 12.30 O ATOM 513 CB THR A 46 6.374 -18.666 -38.369 1.00 33.02 C ATOM 514 OG1 THR A 46 6.476 -19.221 -37.053 1.00 50.32 O ATOM 515 CG2 THR A 46 5.207 -19.305 -39.106 1.00 60.34 C ATOM 0 H THR A 46 6.628 -18.306 -40.845 1.00 45.13 H new ATOM 0 HA THR A 46 8.478 -18.288 -38.669 1.00 53.23 H new ATOM 0 HB THR A 46 6.193 -17.593 -38.298 1.00 33.02 H new ATOM 0 HG1 THR A 46 7.283 -19.773 -36.993 1.00 50.32 H new ATOM 0 HG21 THR A 46 4.287 -19.138 -38.546 1.00 60.34 H new ATOM 0 HG22 THR A 46 5.115 -18.860 -40.097 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.382 -20.376 -39.205 1.00 60.34 H new ATOM 523 N LYS A 47 8.036 -21.030 -40.211 1.00 73.01 N ATOM 524 CA LYS A 47 8.377 -22.446 -40.280 1.00 3.20 C ATOM 525 C LYS A 47 9.884 -22.650 -40.165 1.00 40.13 C ATOM 526 O LYS A 47 10.362 -23.298 -39.233 1.00 32.23 O ATOM 527 CB LYS A 47 7.869 -23.050 -41.592 1.00 12.33 C ATOM 528 CG LYS A 47 6.377 -22.864 -41.809 1.00 54.30 C ATOM 529 CD LYS A 47 5.565 -23.603 -40.759 1.00 42.31 C ATOM 530 CE LYS A 47 5.623 -25.109 -40.966 1.00 5.03 C ATOM 531 NZ LYS A 47 6.473 -25.777 -39.942 1.00 41.35 N ATOM 0 H LYS A 47 7.776 -20.615 -41.106 1.00 73.01 H new ATOM 0 HA LYS A 47 7.895 -22.951 -39.443 1.00 3.20 H new ATOM 0 HB2 LYS A 47 8.408 -22.597 -42.424 1.00 12.33 H new ATOM 0 HB3 LYS A 47 8.100 -24.115 -41.605 1.00 12.33 H new ATOM 0 HG2 LYS A 47 6.133 -21.802 -41.778 1.00 54.30 H new ATOM 0 HG3 LYS A 47 6.105 -23.224 -42.801 1.00 54.30 H new ATOM 0 HD2 LYS A 47 5.942 -23.357 -39.766 1.00 42.31 H new ATOM 0 HD3 LYS A 47 4.528 -23.269 -40.798 1.00 42.31 H new ATOM 0 HE2 LYS A 47 4.614 -25.520 -40.925 1.00 5.03 H new ATOM 0 HE3 LYS A 47 6.015 -25.324 -41.960 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 6.487 -26.802 -40.117 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 7.442 -25.403 -39.997 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 6.085 -25.593 -38.995 1.00 41.35 H new ATOM 545 N CYS A 48 10.626 -22.092 -41.115 1.00 22.31 N ATOM 546 CA CYS A 48 12.080 -22.213 -41.119 1.00 44.21 C ATOM 547 C CYS A 48 12.729 -20.983 -40.492 1.00 62.21 C ATOM 548 O CYS A 48 13.949 -20.924 -40.334 1.00 41.41 O ATOM 549 CB CYS A 48 12.593 -22.402 -42.547 1.00 21.14 C ATOM 550 SG CYS A 48 11.738 -23.700 -43.472 1.00 44.03 S ATOM 0 H CYS A 48 10.245 -21.552 -41.892 1.00 22.31 H new ATOM 0 HA CYS A 48 12.349 -23.087 -40.525 1.00 44.21 H new ATOM 0 HB2 CYS A 48 12.492 -21.460 -43.086 1.00 21.14 H new ATOM 0 HB3 CYS A 48 13.657 -22.636 -42.512 1.00 21.14 H new ATOM 0 HG CYS A 48 12.240 -23.783 -44.668 1.00 44.03 H new ATOM 556 N LEU A 49 11.906 -20.003 -40.136 1.00 50.22 N ATOM 557 CA LEU A 49 12.399 -18.773 -39.526 1.00 13.21 C ATOM 558 C LEU A 49 13.437 -18.101 -40.419 1.00 25.14 C ATOM 559 O LEU A 49 14.406 -17.517 -39.931 1.00 12.53 O ATOM 560 CB LEU A 49 13.006 -19.068 -38.154 1.00 40.10 C ATOM 561 CG LEU A 49 12.034 -19.573 -37.086 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.739 -19.711 -35.746 1.00 14.02 C ATOM 563 CD2 LEU A 49 10.838 -18.641 -36.968 1.00 44.23 C ATOM 0 H LEU A 49 10.894 -20.036 -40.259 1.00 50.22 H new ATOM 0 HA LEU A 49 11.555 -18.094 -39.405 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.795 -19.810 -38.279 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.480 -18.158 -37.785 1.00 40.10 H new ATOM 0 HG LEU A 49 11.673 -20.557 -37.387 1.00 52.43 H new ATOM 0 HD11 LEU A 49 12.032 -20.071 -34.998 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.562 -20.420 -35.839 1.00 14.02 H new ATOM 0 HD13 LEU A 49 13.129 -18.741 -35.439 1.00 14.02 H new ATOM 0 HD21 LEU A 49 10.158 -19.017 -36.204 1.00 44.23 H new ATOM 0 HD22 LEU A 49 11.180 -17.644 -36.691 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.318 -18.594 -37.925 1.00 44.23 H new ATOM 575 N CYS A 50 13.228 -18.186 -41.728 1.00 33.02 N ATOM 576 CA CYS A 50 14.146 -17.585 -42.690 1.00 23.04 C ATOM 577 C CYS A 50 13.389 -16.734 -43.705 1.00 52.34 C ATOM 578 O CYS A 50 12.175 -16.560 -43.602 1.00 11.33 O ATOM 579 CB CYS A 50 14.944 -18.672 -43.413 1.00 4.21 C ATOM 580 SG CYS A 50 16.730 -18.568 -43.157 1.00 43.42 S ATOM 0 H CYS A 50 12.431 -18.665 -42.148 1.00 33.02 H new ATOM 0 HA CYS A 50 14.835 -16.941 -42.144 1.00 23.04 H new ATOM 0 HB2 CYS A 50 14.596 -19.648 -43.076 1.00 4.21 H new ATOM 0 HB3 CYS A 50 14.736 -18.610 -44.481 1.00 4.21 H new ATOM 0 HG CYS A 50 17.318 -19.529 -43.805 1.00 43.42 H new ATOM 586 N ASN A 51 14.116 -16.204 -44.684 1.00 4.31 N ATOM 587 CA ASN A 51 13.513 -15.368 -45.716 1.00 50.42 C ATOM 588 C ASN A 51 12.311 -16.065 -46.346 1.00 63.31 C ATOM 589 O ASN A 51 12.453 -17.081 -47.025 1.00 45.33 O ATOM 590 CB ASN A 51 14.545 -15.032 -46.795 1.00 31.11 C ATOM 591 CG ASN A 51 15.724 -14.255 -46.245 1.00 63.22 C ATOM 592 OD1 ASN A 51 15.665 -13.033 -46.102 1.00 61.02 O ATOM 593 ND2 ASN A 51 16.805 -14.962 -45.932 1.00 73.32 N ATOM 0 H ASN A 51 15.122 -16.338 -44.784 1.00 4.31 H new ATOM 0 HA ASN A 51 13.171 -14.445 -45.248 1.00 50.42 H new ATOM 0 HB2 ASN A 51 14.903 -15.955 -47.252 1.00 31.11 H new ATOM 0 HB3 ASN A 51 14.066 -14.451 -47.583 1.00 31.11 H new ATOM 0 HD21 ASN A 51 17.630 -14.494 -45.557 1.00 73.32 H new ATOM 0 HD22 ASN A 51 16.810 -15.973 -46.067 1.00 73.32 H new ATOM 600 N TYR A 52 11.126 -15.509 -46.116 1.00 10.21 N ATOM 601 CA TYR A 52 9.898 -16.077 -46.659 1.00 3.30 C ATOM 602 C TYR A 52 10.016 -16.293 -48.165 1.00 11.34 C ATOM 603 O TYR A 52 10.789 -15.614 -48.842 1.00 43.52 O ATOM 604 CB TYR A 52 8.711 -15.161 -46.356 1.00 62.00 C ATOM 605 CG TYR A 52 7.380 -15.725 -46.803 1.00 32.20 C ATOM 606 CD1 TYR A 52 6.717 -16.678 -46.039 1.00 45.43 C ATOM 607 CD2 TYR A 52 6.788 -15.307 -47.988 1.00 40.52 C ATOM 608 CE1 TYR A 52 5.503 -17.199 -46.443 1.00 43.41 C ATOM 609 CE2 TYR A 52 5.572 -15.820 -48.398 1.00 40.11 C ATOM 610 CZ TYR A 52 4.934 -16.765 -47.623 1.00 10.14 C ATOM 611 OH TYR A 52 3.724 -17.280 -48.029 1.00 44.14 O ATOM 0 H TYR A 52 10.990 -14.666 -45.558 1.00 10.21 H new ATOM 0 HA TYR A 52 9.734 -17.044 -46.184 1.00 3.30 H new ATOM 0 HB2 TYR A 52 8.674 -14.972 -45.283 1.00 62.00 H new ATOM 0 HB3 TYR A 52 8.871 -14.200 -46.844 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.158 -17.017 -45.114 1.00 45.43 H new ATOM 0 HD2 TYR A 52 7.286 -14.569 -48.599 1.00 40.52 H new ATOM 0 HE1 TYR A 52 5.002 -17.941 -45.839 1.00 43.41 H new ATOM 0 HE2 TYR A 52 5.124 -15.482 -49.321 1.00 40.11 H new ATOM 0 HH TYR A 52 3.790 -17.573 -48.962 1.00 44.14 H new ATOM 621 N HIS A 53 9.244 -17.243 -48.682 1.00 4.35 N ATOM 622 CA HIS A 53 9.261 -17.550 -50.108 1.00 64.30 C ATOM 623 C HIS A 53 8.815 -16.343 -50.928 1.00 15.24 C ATOM 624 O HIS A 53 7.621 -16.118 -51.124 1.00 43.01 O ATOM 625 CB HIS A 53 8.355 -18.745 -50.405 1.00 71.52 C ATOM 626 CG HIS A 53 8.691 -19.965 -49.604 1.00 51.52 C ATOM 627 ND1 HIS A 53 9.388 -21.036 -50.122 1.00 23.32 N ATOM 628 CD2 HIS A 53 8.424 -20.278 -48.315 1.00 32.41 C ATOM 629 CE1 HIS A 53 9.533 -21.957 -49.186 1.00 25.11 C ATOM 630 NE2 HIS A 53 8.958 -21.522 -48.080 1.00 3.24 N ATOM 0 H HIS A 53 8.599 -17.814 -48.135 1.00 4.35 H new ATOM 0 HA HIS A 53 10.284 -17.801 -50.389 1.00 64.30 H new ATOM 0 HB2 HIS A 53 7.321 -18.464 -50.207 1.00 71.52 H new ATOM 0 HB3 HIS A 53 8.422 -18.987 -51.466 1.00 71.52 H new ATOM 0 HD2 HIS A 53 7.891 -19.665 -47.604 1.00 32.41 H new ATOM 0 HE1 HIS A 53 10.037 -22.905 -49.305 1.00 25.11 H new ATOM 0 HE2 HIS A 53 8.917 -22.027 -47.195 1.00 3.24 H new ATOM 638 N THR A 54 9.784 -15.567 -51.406 1.00 13.33 N ATOM 639 CA THR A 54 9.493 -14.382 -52.202 1.00 44.32 C ATOM 640 C THR A 54 10.267 -14.398 -53.515 1.00 72.52 C ATOM 641 O THR A 54 9.689 -14.579 -54.588 1.00 50.04 O ATOM 642 CB THR A 54 9.832 -13.091 -51.435 1.00 14.14 C ATOM 643 OG1 THR A 54 11.123 -13.208 -50.826 1.00 5.42 O ATOM 644 CG2 THR A 54 8.787 -12.805 -50.366 1.00 10.02 C ATOM 0 H THR A 54 10.778 -15.739 -51.255 1.00 13.33 H new ATOM 0 HA THR A 54 8.424 -14.399 -52.413 1.00 44.32 H new ATOM 0 HB THR A 54 9.838 -12.264 -52.145 1.00 14.14 H new ATOM 0 HG1 THR A 54 11.089 -13.880 -50.113 1.00 5.42 H new ATOM 0 HG21 THR A 54 9.048 -11.888 -49.838 1.00 10.02 H new ATOM 0 HG22 THR A 54 7.810 -12.688 -50.835 1.00 10.02 H new ATOM 0 HG23 THR A 54 8.753 -13.634 -49.659 1.00 10.02 H new ATOM 652 N THR A 55 11.580 -14.207 -53.425 1.00 70.34 N ATOM 653 CA THR A 55 12.434 -14.199 -54.606 1.00 74.04 C ATOM 654 C THR A 55 12.321 -15.510 -55.375 1.00 72.22 C ATOM 655 O THR A 55 11.752 -15.554 -56.466 1.00 51.52 O ATOM 656 CB THR A 55 13.910 -13.964 -54.230 1.00 42.12 C ATOM 657 OG1 THR A 55 14.299 -14.863 -53.186 1.00 45.20 O ATOM 658 CG2 THR A 55 14.130 -12.528 -53.778 1.00 33.30 C ATOM 0 H THR A 55 12.075 -14.056 -52.546 1.00 70.34 H new ATOM 0 HA THR A 55 12.092 -13.379 -55.238 1.00 74.04 H new ATOM 0 HB THR A 55 14.521 -14.148 -55.113 1.00 42.12 H new ATOM 0 HG1 THR A 55 15.239 -14.708 -52.954 1.00 45.20 H new ATOM 0 HG21 THR A 55 15.179 -12.385 -53.518 1.00 33.30 H new ATOM 0 HG22 THR A 55 13.861 -11.847 -54.585 1.00 33.30 H new ATOM 0 HG23 THR A 55 13.508 -12.322 -52.907 1.00 33.30 H new ATOM 666 N LYS A 56 12.864 -16.578 -54.800 1.00 0.34 N ATOM 667 CA LYS A 56 12.822 -17.892 -55.431 1.00 21.35 C ATOM 668 C LYS A 56 12.394 -18.961 -54.432 1.00 34.14 C ATOM 669 O LYS A 56 11.338 -19.577 -54.581 1.00 30.41 O ATOM 670 CB LYS A 56 14.193 -18.243 -56.015 1.00 23.00 C ATOM 671 CG LYS A 56 14.495 -17.537 -57.324 1.00 4.20 C ATOM 672 CD LYS A 56 15.959 -17.678 -57.709 1.00 4.51 C ATOM 673 CE LYS A 56 16.331 -19.130 -57.960 1.00 33.14 C ATOM 674 NZ LYS A 56 17.694 -19.260 -58.547 1.00 51.13 N ATOM 0 H LYS A 56 13.339 -16.559 -53.897 1.00 0.34 H new ATOM 0 HA LYS A 56 12.088 -17.858 -56.236 1.00 21.35 H new ATOM 0 HB2 LYS A 56 14.964 -17.988 -55.288 1.00 23.00 H new ATOM 0 HB3 LYS A 56 14.247 -19.320 -56.172 1.00 23.00 H new ATOM 0 HG2 LYS A 56 13.869 -17.950 -58.114 1.00 4.20 H new ATOM 0 HG3 LYS A 56 14.241 -16.481 -57.236 1.00 4.20 H new ATOM 0 HD2 LYS A 56 16.159 -17.090 -58.605 1.00 4.51 H new ATOM 0 HD3 LYS A 56 16.586 -17.273 -56.915 1.00 4.51 H new ATOM 0 HE2 LYS A 56 16.285 -19.684 -57.022 1.00 33.14 H new ATOM 0 HE3 LYS A 56 15.601 -19.581 -58.633 1.00 33.14 H new ATOM 0 HZ1 LYS A 56 17.910 -20.265 -58.703 1.00 51.13 H new ATOM 0 HZ2 LYS A 56 17.731 -18.753 -59.454 1.00 51.13 H new ATOM 0 HZ3 LYS A 56 18.394 -18.853 -57.894 1.00 51.13 H new ATOM 688 N ASP A 57 13.219 -19.176 -53.413 1.00 34.30 N ATOM 689 CA ASP A 57 12.924 -20.170 -52.387 1.00 4.32 C ATOM 690 C ASP A 57 13.312 -19.656 -51.004 1.00 71.11 C ATOM 691 O ASP A 57 14.137 -18.751 -50.877 1.00 21.13 O ATOM 692 CB ASP A 57 13.662 -21.476 -52.685 1.00 1.12 C ATOM 693 CG ASP A 57 12.797 -22.474 -53.429 1.00 14.23 C ATOM 694 OD1 ASP A 57 11.592 -22.567 -53.112 1.00 70.23 O ATOM 695 OD2 ASP A 57 13.324 -23.162 -54.329 1.00 44.13 O ATOM 0 H ASP A 57 14.097 -18.676 -53.275 1.00 34.30 H new ATOM 0 HA ASP A 57 11.850 -20.358 -52.396 1.00 4.32 H new ATOM 0 HB2 ASP A 57 14.552 -21.260 -53.276 1.00 1.12 H new ATOM 0 HB3 ASP A 57 14.001 -21.920 -51.749 1.00 1.12 H new ATOM 700 N CYS A 58 12.710 -20.237 -49.973 1.00 21.21 N ATOM 701 CA CYS A 58 12.991 -19.837 -48.598 1.00 3.22 C ATOM 702 C CYS A 58 14.329 -20.402 -48.130 1.00 54.11 C ATOM 703 O CYS A 58 14.551 -21.612 -48.170 1.00 75.20 O ATOM 704 CB CYS A 58 11.872 -20.306 -47.668 1.00 64.10 C ATOM 705 SG CYS A 58 12.173 -19.965 -45.918 1.00 23.34 S ATOM 0 H CYS A 58 12.024 -20.987 -50.062 1.00 21.21 H new ATOM 0 HA CYS A 58 13.046 -18.749 -48.567 1.00 3.22 H new ATOM 0 HB2 CYS A 58 10.941 -19.824 -47.966 1.00 64.10 H new ATOM 0 HB3 CYS A 58 11.731 -21.379 -47.799 1.00 64.10 H new ATOM 0 HG CYS A 58 12.370 -18.691 -45.752 1.00 23.34 H new TER 711 CYS A 58 HETATM 712 ZN ZN A 101 13.266 -8.339 -33.383 1.00 51.24 ZN HETATM 713 ZN ZN A 102 9.664 -21.860 -45.157 1.00 51.10 ZN