USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 473 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 Single : A 1 ALA N :NH3+ -118:sc= 0.0868 (180deg=0) USER MOD Single : A 9 THR OG1 : rot -26:sc= 0.925 USER MOD Single : A 10 CYS SG : rot -143:sc= 0.457 USER MOD Single : A 18 LYS NZ :NH3+ -153:sc= 0.0079 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -170:sc= -0.0496 USER MOD Single : A 59 LYS NZ :NH3+ 139:sc= -1.79! (180deg=-2.2) USER MOD Single : A 63 SER OG : rot -41:sc= 0.0426 USER MOD Single : A 75 SER OG : rot -75:sc= 0.33 USER MOD Single : A 92 SER OG : rot -1:sc= 0.419 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.529 1.823 -1.626 1.00 0.00 N ATOM 2 CA ALA A 1 -11.949 1.463 -2.946 1.00 0.00 C ATOM 3 C ALA A 1 -11.889 2.679 -3.866 1.00 0.00 C ATOM 4 O ALA A 1 -12.142 3.802 -3.433 1.00 0.00 O ATOM 5 CB ALA A 1 -12.765 0.350 -3.589 1.00 0.00 C ATOM 0 H1 ALA A 1 -11.824 1.657 -0.880 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.801 2.827 -1.629 1.00 0.00 H new ATOM 0 H3 ALA A 1 -13.369 1.237 -1.444 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.930 1.109 -2.789 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.332 0.093 -4.556 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -12.756 -0.528 -2.943 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -13.792 0.686 -3.729 1.00 0.00 H new ATOM 13 N VAL A 2 -11.554 2.435 -5.136 1.00 0.00 N ATOM 14 CA VAL A 2 -11.456 3.489 -6.151 1.00 0.00 C ATOM 15 C VAL A 2 -10.896 4.800 -5.592 1.00 0.00 C ATOM 16 O VAL A 2 -10.267 4.825 -4.533 1.00 0.00 O ATOM 17 CB VAL A 2 -12.822 3.746 -6.834 1.00 0.00 C ATOM 18 CG1 VAL A 2 -13.379 2.452 -7.410 1.00 0.00 C ATOM 19 CG2 VAL A 2 -13.819 4.383 -5.874 1.00 0.00 C ATOM 0 H VAL A 2 -11.343 1.502 -5.490 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.751 3.122 -6.896 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.659 4.450 -7.650 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -14.339 2.649 -7.887 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -12.683 2.053 -8.148 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.514 1.726 -6.609 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.765 4.548 -6.389 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.980 3.720 -5.024 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.426 5.337 -5.522 1.00 0.00 H new ATOM 29 N LEU A 3 -11.096 5.876 -6.343 1.00 0.00 N ATOM 30 CA LEU A 3 -10.603 7.183 -5.988 1.00 0.00 C ATOM 31 C LEU A 3 -11.359 7.798 -4.828 1.00 0.00 C ATOM 32 O LEU A 3 -12.341 7.246 -4.332 1.00 0.00 O ATOM 33 CB LEU A 3 -10.710 8.104 -7.208 1.00 0.00 C ATOM 34 CG LEU A 3 -9.433 8.259 -8.026 1.00 0.00 C ATOM 35 CD1 LEU A 3 -8.236 7.971 -7.151 1.00 0.00 C ATOM 36 CD2 LEU A 3 -9.446 7.334 -9.235 1.00 0.00 C ATOM 0 H LEU A 3 -11.611 5.856 -7.223 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.566 7.069 -5.673 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.495 7.724 -7.861 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.027 9.091 -6.870 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.372 9.284 -8.392 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.323 8.082 -7.736 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.219 8.671 -6.316 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.301 6.952 -6.769 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.524 7.464 -9.802 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.524 6.299 -8.901 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.299 7.576 -9.869 1.00 0.00 H new ATOM 48 N ASP A 4 -10.867 8.953 -4.398 1.00 0.00 N ATOM 49 CA ASP A 4 -11.451 9.668 -3.294 1.00 0.00 C ATOM 50 C ASP A 4 -12.706 10.418 -3.724 1.00 0.00 C ATOM 51 O ASP A 4 -13.816 9.893 -3.644 1.00 0.00 O ATOM 52 CB ASP A 4 -10.425 10.626 -2.687 1.00 0.00 C ATOM 53 CG ASP A 4 -10.937 11.316 -1.438 1.00 0.00 C ATOM 54 OD1 ASP A 4 -12.133 11.151 -1.115 1.00 0.00 O ATOM 55 OD2 ASP A 4 -10.142 12.020 -0.780 1.00 0.00 O ATOM 0 H ASP A 4 -10.054 9.411 -4.810 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.746 8.944 -2.534 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.517 10.074 -2.446 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -10.154 11.378 -3.428 1.00 0.00 H new ATOM 60 N LEU A 5 -12.520 11.653 -4.156 1.00 0.00 N ATOM 61 CA LEU A 5 -13.588 12.498 -4.574 1.00 0.00 C ATOM 62 C LEU A 5 -13.047 13.491 -5.594 1.00 0.00 C ATOM 63 O LEU A 5 -13.645 13.739 -6.641 1.00 0.00 O ATOM 64 CB LEU A 5 -14.133 13.132 -3.309 1.00 0.00 C ATOM 65 CG LEU A 5 -13.350 14.304 -2.730 1.00 0.00 C ATOM 66 CD1 LEU A 5 -13.562 15.526 -3.569 1.00 0.00 C ATOM 67 CD2 LEU A 5 -13.764 14.563 -1.289 1.00 0.00 C ATOM 0 H LEU A 5 -11.601 12.090 -4.221 1.00 0.00 H new ATOM 0 HA LEU A 5 -14.403 11.976 -5.075 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.149 13.470 -3.510 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.200 12.358 -2.544 1.00 0.00 H new ATOM 0 HG LEU A 5 -12.289 14.056 -2.738 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -12.999 16.359 -3.148 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.219 15.333 -4.586 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.623 15.777 -3.585 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -13.194 15.403 -0.892 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.828 14.796 -1.252 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.567 13.675 -0.689 1.00 0.00 H new ATOM 79 N ASP A 6 -11.872 13.997 -5.279 1.00 0.00 N ATOM 80 CA ASP A 6 -11.133 14.909 -6.121 1.00 0.00 C ATOM 81 C ASP A 6 -9.655 14.693 -5.878 1.00 0.00 C ATOM 82 O ASP A 6 -8.866 14.522 -6.806 1.00 0.00 O ATOM 83 CB ASP A 6 -11.501 16.354 -5.827 1.00 0.00 C ATOM 84 CG ASP A 6 -12.000 17.090 -7.054 1.00 0.00 C ATOM 85 OD1 ASP A 6 -11.465 16.839 -8.155 1.00 0.00 O ATOM 86 OD2 ASP A 6 -12.925 17.918 -6.914 1.00 0.00 O ATOM 0 H ASP A 6 -11.394 13.778 -4.405 1.00 0.00 H new ATOM 0 HA ASP A 6 -11.381 14.712 -7.164 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -12.270 16.379 -5.055 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -10.630 16.872 -5.426 1.00 0.00 H new ATOM 91 N VAL A 7 -9.309 14.670 -4.606 1.00 0.00 N ATOM 92 CA VAL A 7 -7.950 14.443 -4.181 1.00 0.00 C ATOM 93 C VAL A 7 -7.648 12.952 -4.158 1.00 0.00 C ATOM 94 O VAL A 7 -7.906 12.267 -3.169 1.00 0.00 O ATOM 95 CB VAL A 7 -7.680 15.035 -2.785 1.00 0.00 C ATOM 96 CG1 VAL A 7 -7.538 16.546 -2.868 1.00 0.00 C ATOM 97 CG2 VAL A 7 -8.785 14.653 -1.809 1.00 0.00 C ATOM 0 H VAL A 7 -9.967 14.809 -3.839 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.300 14.944 -4.898 1.00 0.00 H new ATOM 0 HB VAL A 7 -6.744 14.619 -2.414 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.348 16.949 -1.873 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.707 16.798 -3.527 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.458 16.977 -3.264 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.571 15.083 -0.831 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -9.739 15.035 -2.172 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -8.837 13.567 -1.725 1.00 0.00 H new ATOM 107 N ARG A 8 -7.121 12.452 -5.262 1.00 0.00 N ATOM 108 CA ARG A 8 -6.806 11.058 -5.389 1.00 0.00 C ATOM 109 C ARG A 8 -5.669 10.670 -4.458 1.00 0.00 C ATOM 110 O ARG A 8 -5.051 11.537 -3.843 1.00 0.00 O ATOM 111 CB ARG A 8 -6.446 10.772 -6.835 1.00 0.00 C ATOM 112 CG ARG A 8 -7.546 11.174 -7.786 1.00 0.00 C ATOM 113 CD ARG A 8 -7.018 11.404 -9.188 1.00 0.00 C ATOM 114 NE ARG A 8 -8.093 11.723 -10.126 1.00 0.00 N ATOM 115 CZ ARG A 8 -8.591 12.946 -10.297 1.00 0.00 C ATOM 116 NH1 ARG A 8 -8.094 13.975 -9.621 1.00 0.00 N ATOM 117 NH2 ARG A 8 -9.588 13.141 -11.149 1.00 0.00 N ATOM 0 H ARG A 8 -6.903 13.008 -6.089 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.672 10.461 -5.104 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.532 11.307 -7.093 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.237 9.709 -6.952 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.310 10.397 -7.808 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.026 12.083 -7.424 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.293 12.218 -9.175 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.490 10.513 -9.529 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.485 10.963 -10.683 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.326 13.831 -8.966 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.480 14.909 -9.757 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.973 12.355 -11.673 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.970 14.077 -11.281 1.00 0.00 H new ATOM 131 N THR A 9 -5.410 9.362 -4.351 1.00 0.00 N ATOM 132 CA THR A 9 -4.368 8.834 -3.487 1.00 0.00 C ATOM 133 C THR A 9 -4.040 9.812 -2.363 1.00 0.00 C ATOM 134 O THR A 9 -3.207 10.706 -2.515 1.00 0.00 O ATOM 135 CB THR A 9 -3.142 8.474 -4.319 1.00 0.00 C ATOM 136 OG1 THR A 9 -2.148 9.479 -4.251 1.00 0.00 O ATOM 137 CG2 THR A 9 -3.459 8.232 -5.780 1.00 0.00 C ATOM 0 H THR A 9 -5.922 8.645 -4.865 1.00 0.00 H new ATOM 0 HA THR A 9 -4.726 7.923 -3.008 1.00 0.00 H new ATOM 0 HB THR A 9 -2.775 7.546 -3.881 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.569 10.343 -4.062 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.543 7.980 -6.314 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.168 7.408 -5.867 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.895 9.133 -6.212 1.00 0.00 H new ATOM 145 N CYS A 10 -4.749 9.661 -1.248 1.00 0.00 N ATOM 146 CA CYS A 10 -4.578 10.562 -0.109 1.00 0.00 C ATOM 147 C CYS A 10 -4.742 9.858 1.237 1.00 0.00 C ATOM 148 O CYS A 10 -4.933 10.521 2.256 1.00 0.00 O ATOM 149 CB CYS A 10 -5.588 11.710 -0.205 1.00 0.00 C ATOM 150 SG CYS A 10 -7.296 11.250 0.255 1.00 0.00 S ATOM 0 H CYS A 10 -5.444 8.928 -1.108 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.557 10.941 -0.155 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.257 12.524 0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.590 12.092 -1.226 1.00 0.00 H new ATOM 0 HG CYS A 10 -8.136 11.876 -0.515 1.00 0.00 H new ATOM 174 N PRO A 12 -2.647 7.975 3.696 1.00 0.00 N ATOM 175 CA PRO A 12 -1.334 7.526 4.127 1.00 0.00 C ATOM 176 C PRO A 12 -1.382 6.299 5.017 1.00 0.00 C ATOM 177 O PRO A 12 -2.450 5.774 5.340 1.00 0.00 O ATOM 178 CB PRO A 12 -0.744 8.704 4.906 1.00 0.00 C ATOM 179 CG PRO A 12 -1.641 9.866 4.668 1.00 0.00 C ATOM 180 CD PRO A 12 -2.964 9.326 4.190 1.00 0.00 C ATOM 0 HA PRO A 12 -0.739 7.234 3.262 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.684 8.473 5.970 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.269 8.922 4.569 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.771 10.444 5.583 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.210 10.537 3.925 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.696 9.293 4.997 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.387 9.949 3.402 1.00 0.00 H new ATOM 188 N CYS A 13 -0.197 5.862 5.406 1.00 0.00 N ATOM 189 CA CYS A 13 -0.031 4.705 6.239 1.00 0.00 C ATOM 190 C CYS A 13 1.309 4.777 6.954 1.00 0.00 C ATOM 191 O CYS A 13 1.990 5.802 6.908 1.00 0.00 O ATOM 192 CB CYS A 13 -0.115 3.461 5.370 1.00 0.00 C ATOM 193 SG CYS A 13 -0.459 1.908 6.239 1.00 0.00 S ATOM 0 H CYS A 13 0.680 6.312 5.145 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.817 4.666 6.993 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.893 3.616 4.622 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.827 3.353 4.833 1.00 0.00 H new ATOM 198 N GLY A 14 1.699 3.690 7.594 1.00 0.00 N ATOM 199 CA GLY A 14 2.969 3.667 8.276 1.00 0.00 C ATOM 200 C GLY A 14 3.100 4.733 9.342 1.00 0.00 C ATOM 201 O GLY A 14 2.143 5.050 10.047 1.00 0.00 O ATOM 0 H GLY A 14 1.160 2.826 7.653 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.109 2.688 8.733 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.768 3.795 7.545 1.00 0.00 H new ATOM 205 N PRO A 15 4.309 5.279 9.484 1.00 0.00 N ATOM 206 CA PRO A 15 4.636 6.300 10.471 1.00 0.00 C ATOM 207 C PRO A 15 4.373 7.714 9.957 1.00 0.00 C ATOM 208 O PRO A 15 5.244 8.337 9.350 1.00 0.00 O ATOM 209 CB PRO A 15 6.127 6.045 10.653 1.00 0.00 C ATOM 210 CG PRO A 15 6.587 5.741 9.277 1.00 0.00 C ATOM 211 CD PRO A 15 5.489 4.906 8.687 1.00 0.00 C ATOM 0 HA PRO A 15 4.042 6.241 11.383 1.00 0.00 H new ATOM 0 HB2 PRO A 15 6.637 6.915 11.065 1.00 0.00 H new ATOM 0 HB3 PRO A 15 6.314 5.214 11.333 1.00 0.00 H new ATOM 0 HG2 PRO A 15 6.745 6.653 8.701 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.534 5.202 9.286 1.00 0.00 H new ATOM 0 HD2 PRO A 15 5.344 5.123 7.629 1.00 0.00 H new ATOM 0 HD3 PRO A 15 5.707 3.841 8.767 1.00 0.00 H new ATOM 219 N GLY A 16 3.163 8.210 10.201 1.00 0.00 N ATOM 220 CA GLY A 16 2.797 9.543 9.753 1.00 0.00 C ATOM 221 C GLY A 16 2.005 9.513 8.461 1.00 0.00 C ATOM 222 O GLY A 16 0.801 9.769 8.451 1.00 0.00 O ATOM 0 H GLY A 16 2.428 7.711 10.702 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.209 10.036 10.527 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.699 10.138 9.611 1.00 0.00 H new ATOM 226 N GLY A 17 2.682 9.173 7.372 1.00 0.00 N ATOM 227 CA GLY A 17 2.044 9.081 6.081 1.00 0.00 C ATOM 228 C GLY A 17 3.014 8.730 4.984 1.00 0.00 C ATOM 229 O GLY A 17 2.863 9.147 3.835 1.00 0.00 O ATOM 0 H GLY A 17 3.679 8.957 7.366 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.257 8.328 6.121 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.564 10.031 5.847 1.00 0.00 H new ATOM 233 N LYS A 18 4.010 7.955 5.356 1.00 0.00 N ATOM 234 CA LYS A 18 5.032 7.511 4.446 1.00 0.00 C ATOM 235 C LYS A 18 4.453 6.508 3.472 1.00 0.00 C ATOM 236 O LYS A 18 4.776 6.502 2.284 1.00 0.00 O ATOM 237 CB LYS A 18 6.162 6.886 5.254 1.00 0.00 C ATOM 238 CG LYS A 18 7.346 7.795 5.490 1.00 0.00 C ATOM 239 CD LYS A 18 6.903 9.230 5.610 1.00 0.00 C ATOM 240 CE LYS A 18 8.070 10.167 5.875 1.00 0.00 C ATOM 241 NZ LYS A 18 8.577 10.789 4.620 1.00 0.00 N ATOM 0 H LYS A 18 4.130 7.614 6.310 1.00 0.00 H new ATOM 0 HA LYS A 18 5.419 8.354 3.873 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.768 6.567 6.219 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.506 5.989 4.739 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.867 7.493 6.399 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.056 7.696 4.669 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.398 9.531 4.692 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.177 9.319 6.418 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.758 10.949 6.568 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.876 9.615 6.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.583 11.029 4.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.468 10.119 3.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.035 11.653 4.417 1.00 0.00 H new ATOM 255 N GLY A 19 3.575 5.682 3.997 1.00 0.00 N ATOM 256 CA GLY A 19 2.910 4.689 3.207 1.00 0.00 C ATOM 257 C GLY A 19 1.438 5.001 3.045 1.00 0.00 C ATOM 258 O GLY A 19 0.998 6.118 3.308 1.00 0.00 O ATOM 0 H GLY A 19 3.308 5.686 4.981 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.380 4.629 2.225 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.026 3.712 3.676 1.00 0.00 H new ATOM 262 N ARG A 20 0.683 4.010 2.616 1.00 0.00 N ATOM 263 CA ARG A 20 -0.736 4.149 2.411 1.00 0.00 C ATOM 264 C ARG A 20 -1.370 2.766 2.414 1.00 0.00 C ATOM 265 O ARG A 20 -0.665 1.764 2.534 1.00 0.00 O ATOM 266 CB ARG A 20 -0.994 4.873 1.100 1.00 0.00 C ATOM 267 CG ARG A 20 -0.570 4.082 -0.110 1.00 0.00 C ATOM 268 CD ARG A 20 -1.508 4.330 -1.268 1.00 0.00 C ATOM 269 NE ARG A 20 -0.871 5.101 -2.331 1.00 0.00 N ATOM 270 CZ ARG A 20 -0.703 6.419 -2.288 1.00 0.00 C ATOM 271 NH1 ARG A 20 -1.147 7.121 -1.253 1.00 0.00 N ATOM 272 NH2 ARG A 20 -0.093 7.039 -3.289 1.00 0.00 N ATOM 0 H ARG A 20 1.044 3.081 2.400 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.181 4.739 3.212 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.057 5.102 1.022 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.463 5.825 1.108 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.446 4.358 -0.393 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.556 3.019 0.131 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.851 3.376 -1.668 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.390 4.862 -0.913 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.536 4.600 -3.154 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.621 6.650 -0.483 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.014 8.132 -1.228 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.246 6.505 -4.089 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.037 8.050 -3.259 1.00 0.00 H new ATOM 286 N CYS A 21 -2.680 2.696 2.257 1.00 0.00 N ATOM 287 CA CYS A 21 -3.353 1.408 2.217 1.00 0.00 C ATOM 288 C CYS A 21 -3.103 0.755 0.867 1.00 0.00 C ATOM 289 O CYS A 21 -2.869 1.451 -0.121 1.00 0.00 O ATOM 290 CB CYS A 21 -4.839 1.595 2.446 1.00 0.00 C ATOM 291 SG CYS A 21 -5.368 1.354 4.173 1.00 0.00 S ATOM 0 H CYS A 21 -3.294 3.505 2.156 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.961 0.764 3.004 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.120 2.599 2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.383 0.896 1.811 1.00 0.00 H new ATOM 296 N PHE A 22 -3.117 -0.573 0.816 1.00 0.00 N ATOM 297 CA PHE A 22 -2.846 -1.257 -0.446 1.00 0.00 C ATOM 298 C PHE A 22 -3.841 -2.367 -0.771 1.00 0.00 C ATOM 299 O PHE A 22 -3.742 -2.989 -1.830 1.00 0.00 O ATOM 300 CB PHE A 22 -1.427 -1.809 -0.417 1.00 0.00 C ATOM 301 CG PHE A 22 -0.414 -0.743 -0.689 1.00 0.00 C ATOM 302 CD1 PHE A 22 -0.188 0.246 0.247 1.00 0.00 C ATOM 303 CD2 PHE A 22 0.294 -0.716 -1.877 1.00 0.00 C ATOM 304 CE1 PHE A 22 0.730 1.245 0.006 1.00 0.00 C ATOM 305 CE2 PHE A 22 1.215 0.283 -2.123 1.00 0.00 C ATOM 306 CZ PHE A 22 1.433 1.265 -1.180 1.00 0.00 C ATOM 0 H PHE A 22 -3.307 -1.185 1.610 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.958 -0.519 -1.241 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.231 -2.258 0.557 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.329 -2.602 -1.159 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.736 0.237 1.178 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.125 -1.483 -2.619 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.899 2.013 0.747 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.764 0.295 -3.053 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.152 2.048 -1.370 1.00 0.00 H new ATOM 316 N GLY A 23 -4.809 -2.610 0.107 1.00 0.00 N ATOM 317 CA GLY A 23 -5.781 -3.648 -0.180 1.00 0.00 C ATOM 318 C GLY A 23 -6.626 -4.062 1.014 1.00 0.00 C ATOM 319 O GLY A 23 -7.437 -3.275 1.504 1.00 0.00 O ATOM 0 H GLY A 23 -4.937 -2.120 0.992 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.441 -3.301 -0.975 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.257 -4.525 -0.561 1.00 0.00 H new ATOM 323 N PRO A 24 -6.484 -5.317 1.482 1.00 0.00 N ATOM 324 CA PRO A 24 -7.253 -5.856 2.593 1.00 0.00 C ATOM 325 C PRO A 24 -6.466 -5.870 3.896 1.00 0.00 C ATOM 326 O PRO A 24 -5.573 -6.698 4.075 1.00 0.00 O ATOM 327 CB PRO A 24 -7.488 -7.278 2.104 1.00 0.00 C ATOM 328 CG PRO A 24 -6.213 -7.644 1.409 1.00 0.00 C ATOM 329 CD PRO A 24 -5.578 -6.347 0.948 1.00 0.00 C ATOM 0 HA PRO A 24 -8.149 -5.280 2.823 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.698 -7.954 2.933 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.340 -7.330 1.426 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.546 -8.183 2.082 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.409 -8.301 0.562 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.566 -6.234 1.338 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.508 -6.297 -0.139 1.00 0.00 H new ATOM 337 N SER A 25 -6.784 -4.951 4.805 1.00 0.00 N ATOM 338 CA SER A 25 -6.072 -4.887 6.077 1.00 0.00 C ATOM 339 C SER A 25 -4.578 -4.802 5.830 1.00 0.00 C ATOM 340 O SER A 25 -3.778 -5.212 6.670 1.00 0.00 O ATOM 341 CB SER A 25 -6.355 -6.138 6.909 1.00 0.00 C ATOM 342 OG SER A 25 -6.492 -5.818 8.282 1.00 0.00 O ATOM 0 H SER A 25 -7.517 -4.252 4.687 1.00 0.00 H new ATOM 0 HA SER A 25 -6.414 -4.003 6.615 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.266 -6.617 6.552 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.545 -6.856 6.779 1.00 0.00 H new ATOM 0 HG SER A 25 -6.674 -6.635 8.792 1.00 0.00 H new ATOM 348 N ILE A 26 -4.203 -4.320 4.655 1.00 0.00 N ATOM 349 CA ILE A 26 -2.805 -4.254 4.297 1.00 0.00 C ATOM 350 C ILE A 26 -2.267 -2.833 4.202 1.00 0.00 C ATOM 351 O ILE A 26 -3.006 -1.855 4.069 1.00 0.00 O ATOM 352 CB ILE A 26 -2.551 -4.982 2.965 1.00 0.00 C ATOM 353 CG1 ILE A 26 -1.171 -5.620 2.965 1.00 0.00 C ATOM 354 CG2 ILE A 26 -2.683 -4.025 1.793 1.00 0.00 C ATOM 355 CD1 ILE A 26 -1.066 -6.796 2.015 1.00 0.00 C ATOM 0 H ILE A 26 -4.845 -3.973 3.942 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.269 -4.748 5.108 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.302 -5.765 2.858 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.429 -4.870 2.690 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.930 -5.952 3.975 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.499 -4.562 0.862 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.689 -3.605 1.777 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.956 -3.220 1.897 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.059 -7.210 2.058 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.786 -7.562 2.303 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.278 -6.463 0.999 1.00 0.00 H new ATOM 367 N CYS A 27 -0.949 -2.769 4.234 1.00 0.00 N ATOM 368 CA CYS A 27 -0.203 -1.533 4.130 1.00 0.00 C ATOM 369 C CYS A 27 1.095 -1.825 3.434 1.00 0.00 C ATOM 370 O CYS A 27 1.637 -2.923 3.541 1.00 0.00 O ATOM 371 CB CYS A 27 0.134 -0.959 5.482 1.00 0.00 C ATOM 372 SG CYS A 27 0.915 0.676 5.417 1.00 0.00 S ATOM 0 H CYS A 27 -0.357 -3.593 4.335 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.818 -0.816 3.587 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.779 -0.891 6.074 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.800 -1.648 6.002 1.00 0.00 H new ATOM 377 N CYS A 28 1.591 -0.851 2.733 1.00 0.00 N ATOM 378 CA CYS A 28 2.822 -1.025 2.009 1.00 0.00 C ATOM 379 C CYS A 28 3.558 0.291 1.780 1.00 0.00 C ATOM 380 O CYS A 28 3.254 1.003 0.822 1.00 0.00 O ATOM 381 CB CYS A 28 2.496 -1.691 0.675 1.00 0.00 C ATOM 382 SG CYS A 28 3.493 -3.163 0.269 1.00 0.00 S ATOM 0 H CYS A 28 1.166 0.072 2.644 1.00 0.00 H new ATOM 0 HA CYS A 28 3.490 -1.649 2.603 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.444 -1.976 0.678 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.625 -0.956 -0.119 1.00 0.00 H new ATOM 387 N GLY A 29 4.524 0.633 2.629 1.00 0.00 N ATOM 388 CA GLY A 29 5.243 1.830 2.417 1.00 0.00 C ATOM 389 C GLY A 29 6.430 1.568 1.519 1.00 0.00 C ATOM 390 O GLY A 29 7.286 0.762 1.871 1.00 0.00 O ATOM 0 H GLY A 29 4.804 0.092 3.448 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.593 2.579 1.965 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.581 2.235 3.371 1.00 0.00 H new ATOM 394 N ASP A 30 6.500 2.206 0.354 1.00 0.00 N ATOM 395 CA ASP A 30 7.626 1.973 -0.543 1.00 0.00 C ATOM 396 C ASP A 30 8.897 2.334 0.204 1.00 0.00 C ATOM 397 O ASP A 30 9.781 1.500 0.403 1.00 0.00 O ATOM 398 CB ASP A 30 7.499 2.826 -1.807 1.00 0.00 C ATOM 399 CG ASP A 30 8.517 2.446 -2.864 1.00 0.00 C ATOM 400 OD1 ASP A 30 9.651 2.967 -2.811 1.00 0.00 O ATOM 401 OD2 ASP A 30 8.182 1.626 -3.745 1.00 0.00 O ATOM 0 H ASP A 30 5.807 2.873 0.015 1.00 0.00 H new ATOM 0 HA ASP A 30 7.645 0.928 -0.851 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.495 2.716 -2.217 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.624 3.877 -1.547 1.00 0.00 H new ATOM 406 N GLU A 31 8.933 3.557 0.692 1.00 0.00 N ATOM 407 CA GLU A 31 10.022 4.029 1.510 1.00 0.00 C ATOM 408 C GLU A 31 9.809 3.545 2.946 1.00 0.00 C ATOM 409 O GLU A 31 10.549 3.906 3.861 1.00 0.00 O ATOM 410 CB GLU A 31 10.031 5.551 1.502 1.00 0.00 C ATOM 411 CG GLU A 31 8.697 6.147 1.929 1.00 0.00 C ATOM 412 CD GLU A 31 8.853 7.521 2.544 1.00 0.00 C ATOM 413 OE1 GLU A 31 9.875 7.755 3.223 1.00 0.00 O ATOM 414 OE2 GLU A 31 7.951 8.364 2.352 1.00 0.00 O ATOM 0 H GLU A 31 8.203 4.251 0.530 1.00 0.00 H new ATOM 0 HA GLU A 31 10.967 3.650 1.121 1.00 0.00 H new ATOM 0 HB2 GLU A 31 10.815 5.909 2.169 1.00 0.00 H new ATOM 0 HB3 GLU A 31 10.278 5.904 0.501 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.037 6.211 1.064 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.218 5.482 2.647 1.00 0.00 H new ATOM 421 N LEU A 32 8.722 2.795 3.132 1.00 0.00 N ATOM 422 CA LEU A 32 8.299 2.322 4.438 1.00 0.00 C ATOM 423 C LEU A 32 7.913 0.839 4.431 1.00 0.00 C ATOM 424 O LEU A 32 6.966 0.445 5.093 1.00 0.00 O ATOM 425 CB LEU A 32 7.119 3.209 4.829 1.00 0.00 C ATOM 426 CG LEU A 32 6.424 2.968 6.163 1.00 0.00 C ATOM 427 CD1 LEU A 32 5.106 2.270 5.911 1.00 0.00 C ATOM 428 CD2 LEU A 32 7.286 2.197 7.161 1.00 0.00 C ATOM 0 H LEU A 32 8.110 2.500 2.371 1.00 0.00 H new ATOM 0 HA LEU A 32 9.114 2.390 5.158 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.467 4.242 4.821 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.367 3.120 4.045 1.00 0.00 H new ATOM 0 HG LEU A 32 6.245 3.937 6.629 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.601 2.093 6.860 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.478 2.896 5.277 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.288 1.317 5.414 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.732 2.059 8.090 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.543 1.223 6.744 1.00 0.00 H new ATOM 0 HD23 LEU A 32 8.199 2.758 7.363 1.00 0.00 H new ATOM 440 N GLY A 33 8.669 0.028 3.689 1.00 0.00 N ATOM 441 CA GLY A 33 8.418 -1.416 3.615 1.00 0.00 C ATOM 442 C GLY A 33 6.945 -1.810 3.630 1.00 0.00 C ATOM 443 O GLY A 33 6.067 -0.957 3.535 1.00 0.00 O ATOM 0 H GLY A 33 9.461 0.345 3.130 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.874 -1.804 2.704 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.918 -1.901 4.453 1.00 0.00 H new ATOM 447 N CYS A 34 6.668 -3.118 3.726 1.00 0.00 N ATOM 448 CA CYS A 34 5.287 -3.599 3.715 1.00 0.00 C ATOM 449 C CYS A 34 4.897 -4.376 4.962 1.00 0.00 C ATOM 450 O CYS A 34 5.611 -5.271 5.411 1.00 0.00 O ATOM 451 CB CYS A 34 5.033 -4.485 2.504 1.00 0.00 C ATOM 452 SG CYS A 34 3.330 -4.374 1.883 1.00 0.00 S ATOM 0 H CYS A 34 7.374 -3.850 3.811 1.00 0.00 H new ATOM 0 HA CYS A 34 4.674 -2.699 3.677 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.723 -4.207 1.707 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.251 -5.520 2.767 1.00 0.00 H new ATOM 457 N PHE A 35 3.728 -4.031 5.489 1.00 0.00 N ATOM 458 CA PHE A 35 3.163 -4.689 6.662 1.00 0.00 C ATOM 459 C PHE A 35 1.695 -5.041 6.404 1.00 0.00 C ATOM 460 O PHE A 35 0.907 -4.163 6.054 1.00 0.00 O ATOM 461 CB PHE A 35 3.255 -3.785 7.896 1.00 0.00 C ATOM 462 CG PHE A 35 4.433 -2.862 7.914 1.00 0.00 C ATOM 463 CD1 PHE A 35 4.621 -1.950 6.895 1.00 0.00 C ATOM 464 CD2 PHE A 35 5.350 -2.906 8.951 1.00 0.00 C ATOM 465 CE1 PHE A 35 5.696 -1.100 6.900 1.00 0.00 C ATOM 466 CE2 PHE A 35 6.437 -2.049 8.962 1.00 0.00 C ATOM 467 CZ PHE A 35 6.608 -1.144 7.930 1.00 0.00 C ATOM 0 H PHE A 35 3.143 -3.284 5.114 1.00 0.00 H new ATOM 0 HA PHE A 35 3.736 -5.597 6.849 1.00 0.00 H new ATOM 0 HB2 PHE A 35 2.344 -3.190 7.961 1.00 0.00 H new ATOM 0 HB3 PHE A 35 3.290 -4.413 8.786 1.00 0.00 H new ATOM 0 HD1 PHE A 35 3.911 -1.906 6.082 1.00 0.00 H new ATOM 0 HD2 PHE A 35 5.216 -3.613 9.756 1.00 0.00 H new ATOM 0 HE1 PHE A 35 5.828 -0.394 6.094 1.00 0.00 H new ATOM 0 HE2 PHE A 35 7.149 -2.087 9.773 1.00 0.00 H new ATOM 0 HZ PHE A 35 7.455 -0.474 7.932 1.00 0.00 H new ATOM 477 N VAL A 36 1.307 -6.298 6.596 1.00 0.00 N ATOM 478 CA VAL A 36 -0.090 -6.679 6.393 1.00 0.00 C ATOM 479 C VAL A 36 -0.812 -6.753 7.727 1.00 0.00 C ATOM 480 O VAL A 36 -0.600 -7.676 8.512 1.00 0.00 O ATOM 481 CB VAL A 36 -0.250 -8.022 5.658 1.00 0.00 C ATOM 482 CG1 VAL A 36 -1.672 -8.162 5.111 1.00 0.00 C ATOM 483 CG2 VAL A 36 0.779 -8.146 4.543 1.00 0.00 C ATOM 0 H VAL A 36 1.924 -7.057 6.886 1.00 0.00 H new ATOM 0 HA VAL A 36 -0.530 -5.907 5.762 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.077 -8.832 6.367 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -1.771 -9.116 4.594 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.384 -8.121 5.935 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.875 -7.349 4.414 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.651 -9.102 4.034 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.642 -7.334 3.829 1.00 0.00 H new ATOM 0 HG23 VAL A 36 1.782 -8.092 4.966 1.00 0.00 H new ATOM 493 N GLY A 37 -1.656 -5.765 7.977 1.00 0.00 N ATOM 494 CA GLY A 37 -2.392 -5.720 9.229 1.00 0.00 C ATOM 495 C GLY A 37 -1.466 -5.636 10.431 1.00 0.00 C ATOM 496 O GLY A 37 -1.830 -6.032 11.538 1.00 0.00 O ATOM 0 H GLY A 37 -1.847 -4.993 7.338 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.061 -4.859 9.226 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.017 -6.609 9.314 1.00 0.00 H new ATOM 500 N THR A 38 -0.259 -5.127 10.200 1.00 0.00 N ATOM 501 CA THR A 38 0.748 -4.986 11.247 1.00 0.00 C ATOM 502 C THR A 38 0.700 -3.582 11.852 1.00 0.00 C ATOM 503 O THR A 38 -0.001 -2.706 11.345 1.00 0.00 O ATOM 504 CB THR A 38 2.129 -5.252 10.646 1.00 0.00 C ATOM 505 OG1 THR A 38 2.064 -6.308 9.704 1.00 0.00 O ATOM 506 CG2 THR A 38 3.202 -5.611 11.652 1.00 0.00 C ATOM 0 H THR A 38 0.048 -4.801 9.283 1.00 0.00 H new ATOM 0 HA THR A 38 0.546 -5.705 12.041 1.00 0.00 H new ATOM 0 HB THR A 38 2.410 -4.305 10.186 1.00 0.00 H new ATOM 0 HG1 THR A 38 2.972 -6.572 9.446 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.145 -5.781 11.133 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.322 -4.794 12.363 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.913 -6.517 12.185 1.00 0.00 H new ATOM 514 N ALA A 39 1.454 -3.370 12.929 1.00 0.00 N ATOM 515 CA ALA A 39 1.503 -2.071 13.599 1.00 0.00 C ATOM 516 C ALA A 39 1.615 -0.917 12.602 1.00 0.00 C ATOM 517 O ALA A 39 0.810 0.003 12.618 1.00 0.00 O ATOM 518 CB ALA A 39 2.663 -2.030 14.583 1.00 0.00 C ATOM 0 H ALA A 39 2.042 -4.084 13.358 1.00 0.00 H new ATOM 0 HA ALA A 39 0.565 -1.946 14.141 1.00 0.00 H new ATOM 0 HB1 ALA A 39 2.688 -1.058 15.075 1.00 0.00 H new ATOM 0 HB2 ALA A 39 2.533 -2.812 15.331 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.599 -2.191 14.049 1.00 0.00 H new ATOM 524 N GLU A 40 2.618 -0.963 11.739 1.00 0.00 N ATOM 525 CA GLU A 40 2.813 0.088 10.752 1.00 0.00 C ATOM 526 C GLU A 40 1.744 0.038 9.654 1.00 0.00 C ATOM 527 O GLU A 40 1.641 0.950 8.834 1.00 0.00 O ATOM 528 CB GLU A 40 4.206 -0.031 10.141 1.00 0.00 C ATOM 529 CG GLU A 40 5.200 0.981 10.688 1.00 0.00 C ATOM 530 CD GLU A 40 6.107 0.389 11.749 1.00 0.00 C ATOM 531 OE1 GLU A 40 5.653 -0.514 12.483 1.00 0.00 O ATOM 532 OE2 GLU A 40 7.272 0.829 11.848 1.00 0.00 O ATOM 0 H GLU A 40 3.307 -1.714 11.702 1.00 0.00 H new ATOM 0 HA GLU A 40 2.719 1.049 11.258 1.00 0.00 H new ATOM 0 HB2 GLU A 40 4.588 -1.036 10.321 1.00 0.00 H new ATOM 0 HB3 GLU A 40 4.131 0.093 9.061 1.00 0.00 H new ATOM 0 HG2 GLU A 40 5.808 1.368 9.870 1.00 0.00 H new ATOM 0 HG3 GLU A 40 4.657 1.827 11.109 1.00 0.00 H new ATOM 539 N ALA A 41 0.968 -1.044 9.626 1.00 0.00 N ATOM 540 CA ALA A 41 -0.070 -1.220 8.611 1.00 0.00 C ATOM 541 C ALA A 41 -1.475 -0.933 9.129 1.00 0.00 C ATOM 542 O ALA A 41 -2.419 -0.824 8.345 1.00 0.00 O ATOM 543 CB ALA A 41 -0.037 -2.639 8.100 1.00 0.00 C ATOM 0 H ALA A 41 1.038 -1.812 10.294 1.00 0.00 H new ATOM 0 HA ALA A 41 0.146 -0.501 7.821 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -0.810 -2.771 7.343 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.939 -2.845 7.661 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -0.216 -3.327 8.926 1.00 0.00 H new ATOM 549 N LEU A 42 -1.623 -0.863 10.440 1.00 0.00 N ATOM 550 CA LEU A 42 -2.927 -0.638 11.052 1.00 0.00 C ATOM 551 C LEU A 42 -3.714 0.505 10.426 1.00 0.00 C ATOM 552 O LEU A 42 -4.925 0.572 10.599 1.00 0.00 O ATOM 553 CB LEU A 42 -2.803 -0.416 12.563 1.00 0.00 C ATOM 554 CG LEU A 42 -1.764 0.614 13.036 1.00 0.00 C ATOM 555 CD1 LEU A 42 -1.192 1.423 11.878 1.00 0.00 C ATOM 556 CD2 LEU A 42 -2.373 1.545 14.076 1.00 0.00 C ATOM 0 H LEU A 42 -0.856 -0.959 11.106 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.491 -1.551 10.861 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -3.779 -0.111 12.941 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.566 -1.373 13.027 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.942 0.059 13.488 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.463 2.138 12.259 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.706 0.752 11.170 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.997 1.959 11.376 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.624 2.268 14.400 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -3.221 2.072 13.640 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -2.710 0.962 14.933 1.00 0.00 H new ATOM 568 N ARG A 43 -3.064 1.396 9.695 1.00 0.00 N ATOM 569 CA ARG A 43 -3.788 2.496 9.072 1.00 0.00 C ATOM 570 C ARG A 43 -4.980 1.972 8.274 1.00 0.00 C ATOM 571 O ARG A 43 -5.983 2.667 8.101 1.00 0.00 O ATOM 572 CB ARG A 43 -2.866 3.315 8.177 1.00 0.00 C ATOM 573 CG ARG A 43 -2.654 4.731 8.687 1.00 0.00 C ATOM 574 CD ARG A 43 -2.090 4.724 10.097 1.00 0.00 C ATOM 575 NE ARG A 43 -1.123 5.796 10.310 1.00 0.00 N ATOM 576 CZ ARG A 43 -0.374 5.907 11.403 1.00 0.00 C ATOM 577 NH1 ARG A 43 -0.470 5.009 12.376 1.00 0.00 N ATOM 578 NH2 ARG A 43 0.475 6.917 11.525 1.00 0.00 N ATOM 0 H ARG A 43 -2.059 1.383 9.520 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.161 3.146 9.863 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.901 2.813 8.101 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.285 3.355 7.171 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.973 5.263 8.022 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.600 5.272 8.673 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.906 4.825 10.813 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.613 3.763 10.291 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.016 6.500 9.579 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.121 4.229 12.287 1.00 0.00 H new ATOM 0 HH12 ARG A 43 0.107 5.099 13.212 1.00 0.00 H new ATOM 0 HH21 ARG A 43 0.554 7.610 10.780 1.00 0.00 H new ATOM 0 HH22 ARG A 43 1.049 7.002 12.364 1.00 0.00 H new ATOM 592 N CYS A 44 -4.872 0.733 7.805 1.00 0.00 N ATOM 593 CA CYS A 44 -5.947 0.124 7.039 1.00 0.00 C ATOM 594 C CYS A 44 -7.055 -0.393 7.948 1.00 0.00 C ATOM 595 O CYS A 44 -8.097 -0.840 7.469 1.00 0.00 O ATOM 596 CB CYS A 44 -5.412 -0.979 6.133 1.00 0.00 C ATOM 597 SG CYS A 44 -5.643 -0.654 4.350 1.00 0.00 S ATOM 0 H CYS A 44 -4.056 0.137 7.942 1.00 0.00 H new ATOM 0 HA CYS A 44 -6.382 0.896 6.405 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.349 -1.115 6.332 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.907 -1.916 6.388 1.00 0.00 H new ATOM 804 N LYS A 59 1.794 0.821 -8.511 1.00 0.00 N ATOM 805 CA LYS A 59 2.458 0.799 -9.809 1.00 0.00 C ATOM 806 C LYS A 59 2.785 -0.643 -10.222 1.00 0.00 C ATOM 807 O LYS A 59 3.671 -1.269 -9.652 1.00 0.00 O ATOM 808 CB LYS A 59 3.725 1.650 -9.736 1.00 0.00 C ATOM 809 CG LYS A 59 4.396 1.641 -8.374 1.00 0.00 C ATOM 810 CD LYS A 59 4.021 2.890 -7.588 1.00 0.00 C ATOM 811 CE LYS A 59 3.807 2.606 -6.103 1.00 0.00 C ATOM 812 NZ LYS A 59 4.803 1.640 -5.558 1.00 0.00 N ATOM 0 HA LYS A 59 1.794 1.215 -10.566 1.00 0.00 H new ATOM 0 HB2 LYS A 59 4.435 1.292 -10.482 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.476 2.678 -10.000 1.00 0.00 H new ATOM 0 HG2 LYS A 59 4.096 0.752 -7.820 1.00 0.00 H new ATOM 0 HG3 LYS A 59 5.478 1.591 -8.495 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.807 3.636 -7.702 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.111 3.319 -8.007 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.869 3.540 -5.545 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.802 2.211 -5.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 5.109 1.953 -4.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.369 0.697 -5.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.626 1.595 -6.192 1.00 0.00 H new ATOM 826 N PRO A 60 2.025 -1.202 -11.185 1.00 0.00 N ATOM 827 CA PRO A 60 2.166 -2.595 -11.645 1.00 0.00 C ATOM 828 C PRO A 60 3.583 -3.140 -11.835 1.00 0.00 C ATOM 829 O PRO A 60 4.543 -2.404 -12.059 1.00 0.00 O ATOM 830 CB PRO A 60 1.435 -2.578 -12.983 1.00 0.00 C ATOM 831 CG PRO A 60 0.344 -1.590 -12.787 1.00 0.00 C ATOM 832 CD PRO A 60 0.898 -0.532 -11.870 1.00 0.00 C ATOM 0 HA PRO A 60 1.775 -3.263 -10.877 1.00 0.00 H new ATOM 0 HB2 PRO A 60 2.098 -2.283 -13.796 1.00 0.00 H new ATOM 0 HB3 PRO A 60 1.041 -3.563 -13.234 1.00 0.00 H new ATOM 0 HG2 PRO A 60 0.034 -1.158 -13.738 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -0.536 -2.063 -12.350 1.00 0.00 H new ATOM 0 HD2 PRO A 60 1.234 0.343 -12.427 1.00 0.00 H new ATOM 0 HD3 PRO A 60 0.147 -0.188 -11.159 1.00 0.00 H new ATOM 840 N CYS A 61 3.652 -4.482 -11.796 1.00 0.00 N ATOM 841 CA CYS A 61 4.877 -5.244 -12.003 1.00 0.00 C ATOM 842 C CYS A 61 4.551 -6.711 -12.275 1.00 0.00 C ATOM 843 O CYS A 61 3.507 -7.228 -11.853 1.00 0.00 O ATOM 844 CB CYS A 61 5.846 -5.156 -10.821 1.00 0.00 C ATOM 845 SG CYS A 61 5.097 -4.655 -9.241 1.00 0.00 S ATOM 0 H CYS A 61 2.838 -5.070 -11.616 1.00 0.00 H new ATOM 0 HA CYS A 61 5.371 -4.798 -12.866 1.00 0.00 H new ATOM 0 HB2 CYS A 61 6.320 -6.128 -10.688 1.00 0.00 H new ATOM 0 HB3 CYS A 61 6.636 -4.448 -11.071 1.00 0.00 H new ATOM 850 N GLY A 62 5.457 -7.375 -12.981 1.00 0.00 N ATOM 851 CA GLY A 62 5.277 -8.769 -13.326 1.00 0.00 C ATOM 852 C GLY A 62 5.334 -9.716 -12.138 1.00 0.00 C ATOM 853 O GLY A 62 5.285 -10.933 -12.316 1.00 0.00 O ATOM 0 H GLY A 62 6.325 -6.964 -13.324 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.315 -8.887 -13.825 1.00 0.00 H new ATOM 0 HA3 GLY A 62 6.046 -9.057 -14.043 1.00 0.00 H new ATOM 857 N SER A 63 5.448 -9.176 -10.927 1.00 0.00 N ATOM 858 CA SER A 63 5.518 -10.003 -9.743 1.00 0.00 C ATOM 859 C SER A 63 4.129 -10.247 -9.156 1.00 0.00 C ATOM 860 O SER A 63 3.891 -10.014 -7.971 1.00 0.00 O ATOM 861 CB SER A 63 6.435 -9.369 -8.697 1.00 0.00 C ATOM 862 OG SER A 63 6.700 -10.271 -7.637 1.00 0.00 O ATOM 0 H SER A 63 5.493 -8.173 -10.748 1.00 0.00 H new ATOM 0 HA SER A 63 5.935 -10.967 -10.034 1.00 0.00 H new ATOM 0 HB2 SER A 63 7.372 -9.068 -9.165 1.00 0.00 H new ATOM 0 HB3 SER A 63 5.971 -8.465 -8.302 1.00 0.00 H new ATOM 0 HG SER A 63 5.878 -10.749 -7.400 1.00 0.00 H new ATOM 868 N GLY A 64 3.222 -10.730 -9.999 1.00 0.00 N ATOM 869 CA GLY A 64 1.872 -11.022 -9.562 1.00 0.00 C ATOM 870 C GLY A 64 1.175 -9.854 -8.905 1.00 0.00 C ATOM 871 O GLY A 64 0.388 -10.034 -7.975 1.00 0.00 O ATOM 0 H GLY A 64 3.402 -10.925 -10.984 1.00 0.00 H new ATOM 0 HA2 GLY A 64 1.285 -11.346 -10.421 1.00 0.00 H new ATOM 0 HA3 GLY A 64 1.900 -11.857 -8.861 1.00 0.00 H new ATOM 875 N GLY A 65 1.448 -8.664 -9.395 1.00 0.00 N ATOM 876 CA GLY A 65 0.820 -7.484 -8.854 1.00 0.00 C ATOM 877 C GLY A 65 1.496 -6.189 -9.204 1.00 0.00 C ATOM 878 O GLY A 65 2.175 -6.078 -10.223 1.00 0.00 O ATOM 0 H GLY A 65 2.097 -8.491 -10.163 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -0.211 -7.445 -9.206 1.00 0.00 H new ATOM 0 HA3 GLY A 65 0.783 -7.576 -7.768 1.00 0.00 H new ATOM 882 N ARG A 66 1.299 -5.196 -8.350 1.00 0.00 N ATOM 883 CA ARG A 66 1.885 -3.899 -8.562 1.00 0.00 C ATOM 884 C ARG A 66 2.878 -3.563 -7.464 1.00 0.00 C ATOM 885 O ARG A 66 2.768 -4.056 -6.347 1.00 0.00 O ATOM 886 CB ARG A 66 0.843 -2.793 -8.630 1.00 0.00 C ATOM 887 CG ARG A 66 -0.550 -3.247 -9.054 1.00 0.00 C ATOM 888 CD ARG A 66 -0.510 -4.020 -10.360 1.00 0.00 C ATOM 889 NE ARG A 66 -1.832 -4.181 -10.963 1.00 0.00 N ATOM 890 CZ ARG A 66 -2.572 -5.283 -10.854 1.00 0.00 C ATOM 891 NH1 ARG A 66 -2.176 -6.284 -10.079 1.00 0.00 N ATOM 892 NH2 ARG A 66 -3.723 -5.375 -11.504 1.00 0.00 N ATOM 0 H ARG A 66 0.735 -5.273 -7.504 1.00 0.00 H new ATOM 0 HA ARG A 66 2.395 -3.954 -9.524 1.00 0.00 H new ATOM 0 HB2 ARG A 66 0.772 -2.320 -7.651 1.00 0.00 H new ATOM 0 HB3 ARG A 66 1.189 -2.031 -9.328 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -0.983 -3.872 -8.273 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -1.199 -2.378 -9.164 1.00 0.00 H new ATOM 0 HD2 ARG A 66 0.144 -3.504 -11.063 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -0.075 -5.003 -10.182 1.00 0.00 H new ATOM 0 HE ARG A 66 -2.211 -3.401 -11.500 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -1.300 -6.213 -9.562 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -2.748 -7.125 -10.000 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -4.042 -4.602 -12.088 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -4.290 -6.219 -11.421 1.00 0.00 H new ATOM 906 N CYS A 67 3.837 -2.711 -7.793 1.00 0.00 N ATOM 907 CA CYS A 67 4.850 -2.288 -6.847 1.00 0.00 C ATOM 908 C CYS A 67 4.205 -1.544 -5.696 1.00 0.00 C ATOM 909 O CYS A 67 3.123 -0.982 -5.844 1.00 0.00 O ATOM 910 CB CYS A 67 5.899 -1.421 -7.540 1.00 0.00 C ATOM 911 SG CYS A 67 7.340 -1.013 -6.497 1.00 0.00 S ATOM 0 H CYS A 67 3.932 -2.297 -8.720 1.00 0.00 H new ATOM 0 HA CYS A 67 5.353 -3.169 -6.449 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.247 -1.937 -8.435 1.00 0.00 H new ATOM 0 HB3 CYS A 67 5.429 -0.494 -7.869 1.00 0.00 H new ATOM 916 N ALA A 68 4.844 -1.572 -4.540 1.00 0.00 N ATOM 917 CA ALA A 68 4.282 -0.927 -3.372 1.00 0.00 C ATOM 918 C ALA A 68 5.355 -0.496 -2.359 1.00 0.00 C ATOM 919 O ALA A 68 5.865 0.623 -2.414 1.00 0.00 O ATOM 920 CB ALA A 68 3.277 -1.890 -2.753 1.00 0.00 C ATOM 0 H ALA A 68 5.743 -2.030 -4.388 1.00 0.00 H new ATOM 0 HA ALA A 68 3.788 -0.003 -3.672 1.00 0.00 H new ATOM 0 HB1 ALA A 68 2.834 -1.434 -1.868 1.00 0.00 H new ATOM 0 HB2 ALA A 68 2.494 -2.114 -3.477 1.00 0.00 H new ATOM 0 HB3 ALA A 68 3.784 -2.813 -2.470 1.00 0.00 H new ATOM 926 N ALA A 69 5.639 -1.377 -1.417 1.00 0.00 N ATOM 927 CA ALA A 69 6.607 -1.135 -0.357 1.00 0.00 C ATOM 928 C ALA A 69 8.043 -1.217 -0.837 1.00 0.00 C ATOM 929 O ALA A 69 8.293 -1.308 -2.037 1.00 0.00 O ATOM 930 CB ALA A 69 6.388 -2.121 0.766 1.00 0.00 C ATOM 0 H ALA A 69 5.198 -2.295 -1.364 1.00 0.00 H new ATOM 0 HA ALA A 69 6.447 -0.116 -0.005 1.00 0.00 H new ATOM 0 HB1 ALA A 69 7.114 -1.938 1.558 1.00 0.00 H new ATOM 0 HB2 ALA A 69 5.380 -2.002 1.163 1.00 0.00 H new ATOM 0 HB3 ALA A 69 6.512 -3.136 0.388 1.00 0.00 H new ATOM 936 N ALA A 70 8.997 -1.177 0.119 1.00 0.00 N ATOM 937 CA ALA A 70 10.409 -1.258 -0.229 1.00 0.00 C ATOM 938 C ALA A 70 10.600 -2.377 -1.205 1.00 0.00 C ATOM 939 O ALA A 70 10.765 -3.521 -0.797 1.00 0.00 O ATOM 940 CB ALA A 70 11.283 -1.538 0.980 1.00 0.00 C ATOM 0 H ALA A 70 8.807 -1.090 1.117 1.00 0.00 H new ATOM 0 HA ALA A 70 10.701 -0.296 -0.650 1.00 0.00 H new ATOM 0 HB1 ALA A 70 12.327 -1.589 0.670 1.00 0.00 H new ATOM 0 HB2 ALA A 70 11.160 -0.739 1.711 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.990 -2.487 1.428 1.00 0.00 H new ATOM 946 N GLY A 71 10.505 -2.078 -2.482 1.00 0.00 N ATOM 947 CA GLY A 71 10.616 -3.125 -3.445 1.00 0.00 C ATOM 948 C GLY A 71 9.606 -4.203 -3.158 1.00 0.00 C ATOM 949 O GLY A 71 9.956 -5.339 -2.852 1.00 0.00 O ATOM 0 H GLY A 71 10.355 -1.143 -2.860 1.00 0.00 H new ATOM 0 HA2 GLY A 71 10.458 -2.726 -4.447 1.00 0.00 H new ATOM 0 HA3 GLY A 71 11.622 -3.544 -3.424 1.00 0.00 H new ATOM 953 N ILE A 72 8.348 -3.842 -3.278 1.00 0.00 N ATOM 954 CA ILE A 72 7.268 -4.760 -3.055 1.00 0.00 C ATOM 955 C ILE A 72 6.306 -4.660 -4.211 1.00 0.00 C ATOM 956 O ILE A 72 6.113 -3.594 -4.781 1.00 0.00 O ATOM 957 CB ILE A 72 6.520 -4.501 -1.716 1.00 0.00 C ATOM 958 CG1 ILE A 72 7.303 -5.088 -0.533 1.00 0.00 C ATOM 959 CG2 ILE A 72 5.097 -5.066 -1.737 1.00 0.00 C ATOM 960 CD1 ILE A 72 6.978 -6.533 -0.208 1.00 0.00 C ATOM 0 H ILE A 72 8.051 -2.900 -3.534 1.00 0.00 H new ATOM 0 HA ILE A 72 7.689 -5.763 -2.984 1.00 0.00 H new ATOM 0 HB ILE A 72 6.448 -3.420 -1.594 1.00 0.00 H new ATOM 0 HG12 ILE A 72 8.369 -5.009 -0.747 1.00 0.00 H new ATOM 0 HG13 ILE A 72 7.109 -4.479 0.350 1.00 0.00 H new ATOM 0 HG21 ILE A 72 4.611 -4.863 -0.783 1.00 0.00 H new ATOM 0 HG22 ILE A 72 4.530 -4.595 -2.540 1.00 0.00 H new ATOM 0 HG23 ILE A 72 5.135 -6.143 -1.903 1.00 0.00 H new ATOM 0 HD11 ILE A 72 7.579 -6.859 0.640 1.00 0.00 H new ATOM 0 HD12 ILE A 72 5.921 -6.621 0.042 1.00 0.00 H new ATOM 0 HD13 ILE A 72 7.200 -7.159 -1.072 1.00 0.00 H new ATOM 972 N CYS A 73 5.720 -5.775 -4.539 1.00 0.00 N ATOM 973 CA CYS A 73 4.772 -5.866 -5.600 1.00 0.00 C ATOM 974 C CYS A 73 3.619 -6.665 -5.036 1.00 0.00 C ATOM 975 O CYS A 73 3.725 -7.875 -4.814 1.00 0.00 O ATOM 976 CB CYS A 73 5.417 -6.494 -6.851 1.00 0.00 C ATOM 977 SG CYS A 73 4.436 -6.378 -8.382 1.00 0.00 S ATOM 0 H CYS A 73 5.894 -6.661 -4.064 1.00 0.00 H new ATOM 0 HA CYS A 73 4.415 -4.894 -5.940 1.00 0.00 H new ATOM 0 HB2 CYS A 73 6.381 -6.014 -7.021 1.00 0.00 H new ATOM 0 HB3 CYS A 73 5.616 -7.546 -6.646 1.00 0.00 H new ATOM 982 N CYS A 74 2.572 -5.949 -4.662 1.00 0.00 N ATOM 983 CA CYS A 74 1.458 -6.562 -3.979 1.00 0.00 C ATOM 984 C CYS A 74 0.432 -7.235 -4.873 1.00 0.00 C ATOM 985 O CYS A 74 0.153 -6.806 -5.990 1.00 0.00 O ATOM 986 CB CYS A 74 0.796 -5.542 -3.069 1.00 0.00 C ATOM 987 SG CYS A 74 0.015 -6.285 -1.609 1.00 0.00 S ATOM 0 H CYS A 74 2.475 -4.946 -4.822 1.00 0.00 H new ATOM 0 HA CYS A 74 1.884 -7.380 -3.399 1.00 0.00 H new ATOM 0 HB2 CYS A 74 1.542 -4.817 -2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 74 0.044 -4.994 -3.636 1.00 0.00 H new ATOM 992 N SER A 75 -0.129 -8.306 -4.316 1.00 0.00 N ATOM 993 CA SER A 75 -1.142 -9.113 -4.952 1.00 0.00 C ATOM 994 C SER A 75 -2.474 -8.932 -4.222 1.00 0.00 C ATOM 995 O SER A 75 -2.549 -8.175 -3.255 1.00 0.00 O ATOM 996 CB SER A 75 -0.716 -10.583 -4.937 1.00 0.00 C ATOM 997 OG SER A 75 0.688 -10.708 -5.089 1.00 0.00 O ATOM 0 H SER A 75 0.122 -8.637 -3.384 1.00 0.00 H new ATOM 0 HA SER A 75 -1.264 -8.797 -5.988 1.00 0.00 H new ATOM 0 HB2 SER A 75 -1.026 -11.045 -4.000 1.00 0.00 H new ATOM 0 HB3 SER A 75 -1.221 -11.120 -5.740 1.00 0.00 H new ATOM 0 HG SER A 75 0.933 -10.531 -6.021 1.00 0.00 H new ATOM 1003 N PRO A 76 -3.546 -9.614 -4.660 1.00 0.00 N ATOM 1004 CA PRO A 76 -4.851 -9.488 -4.011 1.00 0.00 C ATOM 1005 C PRO A 76 -4.901 -10.212 -2.671 1.00 0.00 C ATOM 1006 O PRO A 76 -5.724 -9.896 -1.813 1.00 0.00 O ATOM 1007 CB PRO A 76 -5.811 -10.161 -4.986 1.00 0.00 C ATOM 1008 CG PRO A 76 -4.978 -11.079 -5.814 1.00 0.00 C ATOM 1009 CD PRO A 76 -3.575 -10.539 -5.808 1.00 0.00 C ATOM 0 HA PRO A 76 -5.090 -8.446 -3.799 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -6.586 -10.711 -4.453 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -6.315 -9.423 -5.609 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -5.002 -12.090 -5.408 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -5.364 -11.135 -6.832 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -2.842 -11.338 -5.694 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -3.343 -10.024 -6.740 1.00 0.00 H new ATOM 1017 N ASP A 77 -4.016 -11.183 -2.502 1.00 0.00 N ATOM 1018 CA ASP A 77 -3.957 -11.959 -1.263 1.00 0.00 C ATOM 1019 C ASP A 77 -2.904 -11.399 -0.308 1.00 0.00 C ATOM 1020 O ASP A 77 -3.016 -11.549 0.909 1.00 0.00 O ATOM 1021 CB ASP A 77 -3.640 -13.421 -1.576 1.00 0.00 C ATOM 1022 CG ASP A 77 -4.794 -14.348 -1.247 1.00 0.00 C ATOM 1023 OD1 ASP A 77 -5.927 -14.065 -1.689 1.00 0.00 O ATOM 1024 OD2 ASP A 77 -4.563 -15.357 -0.547 1.00 0.00 O ATOM 0 H ASP A 77 -3.328 -11.455 -3.204 1.00 0.00 H new ATOM 0 HA ASP A 77 -4.931 -11.891 -0.778 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -3.391 -13.517 -2.633 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -2.759 -13.728 -1.011 1.00 0.00 H new ATOM 1029 N GLY A 78 -1.884 -10.755 -0.865 1.00 0.00 N ATOM 1030 CA GLY A 78 -0.832 -10.186 -0.054 1.00 0.00 C ATOM 1031 C GLY A 78 0.331 -9.687 -0.884 1.00 0.00 C ATOM 1032 O GLY A 78 0.403 -9.957 -2.083 1.00 0.00 O ATOM 0 H GLY A 78 -1.770 -10.618 -1.869 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -1.236 -9.361 0.534 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -0.475 -10.936 0.652 1.00 0.00 H new ATOM 1036 N CYS A 79 1.242 -8.945 -0.259 1.00 0.00 N ATOM 1037 CA CYS A 79 2.389 -8.422 -0.981 1.00 0.00 C ATOM 1038 C CYS A 79 3.610 -9.326 -0.866 1.00 0.00 C ATOM 1039 O CYS A 79 3.676 -10.211 -0.012 1.00 0.00 O ATOM 1040 CB CYS A 79 2.764 -7.023 -0.489 1.00 0.00 C ATOM 1041 SG CYS A 79 1.359 -5.913 -0.140 1.00 0.00 S ATOM 0 H CYS A 79 1.207 -8.698 0.730 1.00 0.00 H new ATOM 0 HA CYS A 79 2.088 -8.377 -2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 79 3.360 -7.123 0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 79 3.400 -6.551 -1.238 1.00 0.00 H new ATOM 1046 N GLU A 80 4.585 -9.064 -1.733 1.00 0.00 N ATOM 1047 CA GLU A 80 5.832 -9.799 -1.757 1.00 0.00 C ATOM 1048 C GLU A 80 6.945 -8.896 -2.277 1.00 0.00 C ATOM 1049 O GLU A 80 6.719 -8.095 -3.185 1.00 0.00 O ATOM 1050 CB GLU A 80 5.703 -11.054 -2.622 1.00 0.00 C ATOM 1051 CG GLU A 80 5.484 -10.763 -4.098 1.00 0.00 C ATOM 1052 CD GLU A 80 6.317 -11.656 -4.996 1.00 0.00 C ATOM 1053 OE1 GLU A 80 7.552 -11.699 -4.811 1.00 0.00 O ATOM 1054 OE2 GLU A 80 5.736 -12.314 -5.885 1.00 0.00 O ATOM 0 H GLU A 80 4.525 -8.331 -2.439 1.00 0.00 H new ATOM 0 HA GLU A 80 6.078 -10.117 -0.744 1.00 0.00 H new ATOM 0 HB2 GLU A 80 6.605 -11.655 -2.510 1.00 0.00 H new ATOM 0 HB3 GLU A 80 4.872 -11.655 -2.253 1.00 0.00 H new ATOM 0 HG2 GLU A 80 4.429 -10.894 -4.338 1.00 0.00 H new ATOM 0 HG3 GLU A 80 5.729 -9.720 -4.300 1.00 0.00 H new ATOM 1061 N GLU A 81 8.141 -8.996 -1.694 1.00 0.00 N ATOM 1062 CA GLU A 81 9.242 -8.160 -2.109 1.00 0.00 C ATOM 1063 C GLU A 81 9.563 -8.388 -3.572 1.00 0.00 C ATOM 1064 O GLU A 81 9.896 -9.499 -3.981 1.00 0.00 O ATOM 1065 CB GLU A 81 10.464 -8.422 -1.235 1.00 0.00 C ATOM 1066 CG GLU A 81 10.678 -9.874 -0.890 1.00 0.00 C ATOM 1067 CD GLU A 81 10.801 -10.110 0.603 1.00 0.00 C ATOM 1068 OE1 GLU A 81 11.569 -9.376 1.259 1.00 0.00 O ATOM 1069 OE2 GLU A 81 10.128 -11.029 1.117 1.00 0.00 O ATOM 0 H GLU A 81 8.360 -9.646 -0.939 1.00 0.00 H new ATOM 0 HA GLU A 81 8.952 -7.116 -1.987 1.00 0.00 H new ATOM 0 HB2 GLU A 81 11.350 -8.048 -1.748 1.00 0.00 H new ATOM 0 HB3 GLU A 81 10.365 -7.852 -0.311 1.00 0.00 H new ATOM 0 HG2 GLU A 81 9.847 -10.462 -1.279 1.00 0.00 H new ATOM 0 HG3 GLU A 81 11.581 -10.232 -1.386 1.00 0.00 H new ATOM 1076 N ASP A 82 9.444 -7.328 -4.357 1.00 0.00 N ATOM 1077 CA ASP A 82 9.693 -7.402 -5.771 1.00 0.00 C ATOM 1078 C ASP A 82 11.098 -6.899 -6.122 1.00 0.00 C ATOM 1079 O ASP A 82 11.393 -5.709 -6.043 1.00 0.00 O ATOM 1080 CB ASP A 82 8.618 -6.618 -6.530 1.00 0.00 C ATOM 1081 CG ASP A 82 8.539 -5.177 -6.102 1.00 0.00 C ATOM 1082 OD1 ASP A 82 9.417 -4.746 -5.342 1.00 0.00 O ATOM 1083 OD2 ASP A 82 7.612 -4.469 -6.550 1.00 0.00 O ATOM 0 H ASP A 82 9.173 -6.402 -4.025 1.00 0.00 H new ATOM 0 HA ASP A 82 9.644 -8.448 -6.075 1.00 0.00 H new ATOM 0 HB2 ASP A 82 8.827 -6.664 -7.599 1.00 0.00 H new ATOM 0 HB3 ASP A 82 7.649 -7.093 -6.374 1.00 0.00 H new ATOM 1088 N PRO A 83 11.982 -7.831 -6.514 1.00 0.00 N ATOM 1089 CA PRO A 83 13.355 -7.541 -6.900 1.00 0.00 C ATOM 1090 C PRO A 83 13.377 -6.543 -8.030 1.00 0.00 C ATOM 1091 O PRO A 83 14.396 -5.947 -8.364 1.00 0.00 O ATOM 1092 CB PRO A 83 13.890 -8.904 -7.349 1.00 0.00 C ATOM 1093 CG PRO A 83 13.037 -9.878 -6.628 1.00 0.00 C ATOM 1094 CD PRO A 83 11.685 -9.241 -6.603 1.00 0.00 C ATOM 0 HA PRO A 83 13.951 -7.101 -6.100 1.00 0.00 H new ATOM 0 HB2 PRO A 83 13.812 -9.028 -8.429 1.00 0.00 H new ATOM 0 HB3 PRO A 83 14.942 -9.025 -7.090 1.00 0.00 H new ATOM 0 HG2 PRO A 83 13.013 -10.840 -7.139 1.00 0.00 H new ATOM 0 HG3 PRO A 83 13.408 -10.062 -5.620 1.00 0.00 H new ATOM 0 HD2 PRO A 83 11.114 -9.475 -7.501 1.00 0.00 H new ATOM 0 HD3 PRO A 83 11.096 -9.582 -5.752 1.00 0.00 H new ATOM 1102 N ALA A 84 12.213 -6.350 -8.581 1.00 0.00 N ATOM 1103 CA ALA A 84 12.006 -5.413 -9.621 1.00 0.00 C ATOM 1104 C ALA A 84 11.989 -4.000 -9.061 1.00 0.00 C ATOM 1105 O ALA A 84 12.255 -3.030 -9.772 1.00 0.00 O ATOM 1106 CB ALA A 84 10.683 -5.745 -10.264 1.00 0.00 C ATOM 0 H ALA A 84 11.371 -6.856 -8.306 1.00 0.00 H new ATOM 0 HA ALA A 84 12.810 -5.464 -10.355 1.00 0.00 H new ATOM 0 HB1 ALA A 84 10.486 -5.043 -11.074 1.00 0.00 H new ATOM 0 HB2 ALA A 84 10.717 -6.759 -10.663 1.00 0.00 H new ATOM 0 HB3 ALA A 84 9.889 -5.674 -9.521 1.00 0.00 H new ATOM 1112 N CYS A 85 11.583 -3.890 -7.795 1.00 0.00 N ATOM 1113 CA CYS A 85 11.433 -2.594 -7.166 1.00 0.00 C ATOM 1114 C CYS A 85 12.434 -2.203 -6.042 1.00 0.00 C ATOM 1115 O CYS A 85 12.599 -0.999 -5.846 1.00 0.00 O ATOM 1116 CB CYS A 85 9.994 -2.425 -6.674 1.00 0.00 C ATOM 1117 SG CYS A 85 8.955 -1.326 -7.689 1.00 0.00 S ATOM 0 H CYS A 85 11.355 -4.683 -7.195 1.00 0.00 H new ATOM 0 HA CYS A 85 11.686 -1.896 -7.964 1.00 0.00 H new ATOM 0 HB2 CYS A 85 9.523 -3.407 -6.631 1.00 0.00 H new ATOM 0 HB3 CYS A 85 10.018 -2.038 -5.655 1.00 0.00 H new ATOM 1122 N ASP A 86 13.093 -3.118 -5.262 1.00 0.00 N ATOM 1123 CA ASP A 86 13.991 -2.561 -4.187 1.00 0.00 C ATOM 1124 C ASP A 86 14.699 -3.474 -3.141 1.00 0.00 C ATOM 1125 O ASP A 86 15.704 -3.036 -2.580 1.00 0.00 O ATOM 1126 CB ASP A 86 13.154 -1.637 -3.312 1.00 0.00 C ATOM 1127 CG ASP A 86 13.979 -0.607 -2.568 1.00 0.00 C ATOM 1128 OD1 ASP A 86 14.674 -0.989 -1.603 1.00 0.00 O ATOM 1129 OD2 ASP A 86 13.929 0.582 -2.948 1.00 0.00 O ATOM 0 H ASP A 86 13.037 -4.134 -5.336 1.00 0.00 H new ATOM 0 HA ASP A 86 14.793 -2.156 -4.805 1.00 0.00 H new ATOM 0 HB2 ASP A 86 12.421 -1.124 -3.934 1.00 0.00 H new ATOM 0 HB3 ASP A 86 12.597 -2.236 -2.591 1.00 0.00 H new ATOM 1134 N PRO A 87 14.166 -4.634 -2.716 1.00 0.00 N ATOM 1135 CA PRO A 87 14.737 -5.408 -1.610 1.00 0.00 C ATOM 1136 C PRO A 87 15.437 -6.647 -2.072 1.00 0.00 C ATOM 1137 O PRO A 87 16.665 -6.730 -2.110 1.00 0.00 O ATOM 1138 CB PRO A 87 13.468 -5.779 -0.825 1.00 0.00 C ATOM 1139 CG PRO A 87 12.332 -5.425 -1.741 1.00 0.00 C ATOM 1140 CD PRO A 87 12.935 -5.267 -3.107 1.00 0.00 C ATOM 0 HA PRO A 87 15.494 -4.859 -1.050 1.00 0.00 H new ATOM 0 HB2 PRO A 87 13.456 -6.839 -0.571 1.00 0.00 H new ATOM 0 HB3 PRO A 87 13.407 -5.226 0.112 1.00 0.00 H new ATOM 0 HG2 PRO A 87 11.571 -6.205 -1.738 1.00 0.00 H new ATOM 0 HG3 PRO A 87 11.845 -4.504 -1.421 1.00 0.00 H new ATOM 0 HD2 PRO A 87 13.090 -6.219 -3.615 1.00 0.00 H new ATOM 0 HD3 PRO A 87 12.330 -4.647 -3.769 1.00 0.00 H new ATOM 1148 N GLU A 88 14.618 -7.578 -2.496 1.00 0.00 N ATOM 1149 CA GLU A 88 15.094 -8.806 -3.060 1.00 0.00 C ATOM 1150 C GLU A 88 15.712 -8.425 -4.404 1.00 0.00 C ATOM 1151 O GLU A 88 16.326 -9.225 -5.108 1.00 0.00 O ATOM 1152 CB GLU A 88 13.916 -9.777 -3.232 1.00 0.00 C ATOM 1153 CG GLU A 88 14.331 -11.230 -3.386 1.00 0.00 C ATOM 1154 CD GLU A 88 13.376 -12.182 -2.695 1.00 0.00 C ATOM 1155 OE1 GLU A 88 13.383 -12.228 -1.446 1.00 0.00 O ATOM 1156 OE2 GLU A 88 12.619 -12.881 -3.401 1.00 0.00 O ATOM 0 H GLU A 88 13.602 -7.500 -2.457 1.00 0.00 H new ATOM 0 HA GLU A 88 15.827 -9.307 -2.428 1.00 0.00 H new ATOM 0 HB2 GLU A 88 13.256 -9.688 -2.369 1.00 0.00 H new ATOM 0 HB3 GLU A 88 13.338 -9.480 -4.107 1.00 0.00 H new ATOM 0 HG2 GLU A 88 14.384 -11.479 -4.446 1.00 0.00 H new ATOM 0 HG3 GLU A 88 15.332 -11.364 -2.977 1.00 0.00 H new ATOM 1163 N ALA A 89 15.510 -7.139 -4.697 1.00 0.00 N ATOM 1164 CA ALA A 89 15.965 -6.448 -5.875 1.00 0.00 C ATOM 1165 C ALA A 89 17.458 -6.152 -5.835 1.00 0.00 C ATOM 1166 O ALA A 89 18.225 -6.771 -5.098 1.00 0.00 O ATOM 1167 CB ALA A 89 15.195 -5.131 -5.925 1.00 0.00 C ATOM 0 H ALA A 89 14.990 -6.526 -4.069 1.00 0.00 H new ATOM 0 HA ALA A 89 15.792 -7.072 -6.752 1.00 0.00 H new ATOM 0 HB1 ALA A 89 15.502 -4.563 -6.803 1.00 0.00 H new ATOM 0 HB2 ALA A 89 14.126 -5.336 -5.981 1.00 0.00 H new ATOM 0 HB3 ALA A 89 15.406 -4.552 -5.026 1.00 0.00 H new ATOM 1173 N ALA A 90 17.829 -5.150 -6.618 1.00 0.00 N ATOM 1174 CA ALA A 90 19.180 -4.657 -6.692 1.00 0.00 C ATOM 1175 C ALA A 90 19.535 -4.050 -5.354 1.00 0.00 C ATOM 1176 O ALA A 90 18.699 -4.040 -4.451 1.00 0.00 O ATOM 1177 CB ALA A 90 19.263 -3.580 -7.758 1.00 0.00 C ATOM 0 H ALA A 90 17.180 -4.653 -7.228 1.00 0.00 H new ATOM 0 HA ALA A 90 19.865 -5.468 -6.939 1.00 0.00 H new ATOM 0 HB1 ALA A 90 20.285 -3.204 -7.817 1.00 0.00 H new ATOM 0 HB2 ALA A 90 18.974 -3.999 -8.722 1.00 0.00 H new ATOM 0 HB3 ALA A 90 18.590 -2.762 -7.502 1.00 0.00 H new ATOM 1183 N PHE A 91 20.733 -3.501 -5.220 1.00 0.00 N ATOM 1184 CA PHE A 91 21.092 -2.855 -3.970 1.00 0.00 C ATOM 1185 C PHE A 91 20.313 -1.544 -3.909 1.00 0.00 C ATOM 1186 O PHE A 91 20.879 -0.451 -3.908 1.00 0.00 O ATOM 1187 CB PHE A 91 22.600 -2.588 -3.915 1.00 0.00 C ATOM 1188 CG PHE A 91 23.310 -3.336 -2.824 1.00 0.00 C ATOM 1189 CD1 PHE A 91 23.766 -4.627 -3.035 1.00 0.00 C ATOM 1190 CD2 PHE A 91 23.525 -2.745 -1.590 1.00 0.00 C ATOM 1191 CE1 PHE A 91 24.423 -5.317 -2.033 1.00 0.00 C ATOM 1192 CE2 PHE A 91 24.182 -3.429 -0.584 1.00 0.00 C ATOM 1193 CZ PHE A 91 24.632 -4.716 -0.806 1.00 0.00 C ATOM 0 H PHE A 91 21.455 -3.489 -5.941 1.00 0.00 H new ATOM 0 HA PHE A 91 20.847 -3.492 -3.120 1.00 0.00 H new ATOM 0 HB2 PHE A 91 23.042 -2.857 -4.874 1.00 0.00 H new ATOM 0 HB3 PHE A 91 22.765 -1.520 -3.777 1.00 0.00 H new ATOM 0 HD1 PHE A 91 23.607 -5.100 -3.993 1.00 0.00 H new ATOM 0 HD2 PHE A 91 23.176 -1.739 -1.412 1.00 0.00 H new ATOM 0 HE1 PHE A 91 24.772 -6.324 -2.209 1.00 0.00 H new ATOM 0 HE2 PHE A 91 24.343 -2.958 0.374 1.00 0.00 H new ATOM 0 HZ PHE A 91 25.146 -5.252 -0.022 1.00 0.00 H new ATOM 1203 N SER A 92 18.988 -1.694 -3.895 1.00 0.00 N ATOM 1204 CA SER A 92 18.060 -0.579 -3.877 1.00 0.00 C ATOM 1205 C SER A 92 17.471 -0.382 -2.482 1.00 0.00 C ATOM 1206 O SER A 92 17.831 -1.161 -1.574 1.00 0.00 O ATOM 1207 CB SER A 92 16.956 -0.834 -4.923 1.00 0.00 C ATOM 1208 OG SER A 92 15.849 0.034 -4.747 1.00 0.00 O ATOM 1209 OXT SER A 92 16.656 0.548 -2.311 1.00 0.00 O ATOM 0 H SER A 92 18.531 -2.606 -3.896 1.00 0.00 H new ATOM 0 HA SER A 92 18.588 0.340 -4.131 1.00 0.00 H new ATOM 0 HB2 SER A 92 17.367 -0.700 -5.924 1.00 0.00 H new ATOM 0 HB3 SER A 92 16.621 -1.869 -4.852 1.00 0.00 H new ATOM 0 HG SER A 92 16.010 0.617 -3.975 1.00 0.00 H new