USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 272 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 ASP N :NH3+ 166:sc= -0.0405 (180deg=-0.269) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.00956 USER MOD Single : A 5 SER OG : rot 59:sc= 0.0452 USER MOD Single : A 6 SER OG : rot 180:sc= -0.101 USER MOD Single : A 10 SER OG : rot -30:sc= 0.131 USER MOD Single : A 27 HIS :FLIP no HE2:sc= -6.95! C(o=-7.6!,f=-7!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.798 -0.290 -2.673 1.00 0.00 N ATOM 2 CA ASP A 1 2.671 -0.323 -1.221 1.00 0.00 C ATOM 3 C ASP A 1 3.170 0.979 -0.602 1.00 0.00 C ATOM 4 O ASP A 1 3.667 0.993 0.524 1.00 0.00 O ATOM 5 CB ASP A 1 3.450 -1.507 -0.645 1.00 0.00 C ATOM 6 CG ASP A 1 2.687 -2.812 -0.759 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.871 -3.102 0.142 1.00 0.00 O ATOM 8 OD2 ASP A 1 2.904 -3.542 -1.748 1.00 0.00 O ATOM 0 H1 ASP A 1 2.682 -1.251 -3.054 1.00 0.00 H new ATOM 0 H2 ASP A 1 2.065 0.331 -3.072 1.00 0.00 H new ATOM 0 H3 ASP A 1 3.738 0.073 -2.931 1.00 0.00 H new ATOM 0 HA ASP A 1 1.615 -0.440 -0.977 1.00 0.00 H new ATOM 0 HB2 ASP A 1 4.403 -1.600 -1.166 1.00 0.00 H new ATOM 0 HB3 ASP A 1 3.678 -1.313 0.403 1.00 0.00 H new ATOM 13 N ASP A 2 3.035 2.071 -1.347 1.00 0.00 N ATOM 14 CA ASP A 2 3.473 3.379 -0.872 1.00 0.00 C ATOM 15 C ASP A 2 4.980 3.397 -0.640 1.00 0.00 C ATOM 16 O ASP A 2 5.462 2.995 0.420 1.00 0.00 O ATOM 17 CB ASP A 2 2.741 3.747 0.420 1.00 0.00 C ATOM 18 CG ASP A 2 1.674 4.801 0.201 1.00 0.00 C ATOM 19 OD1 ASP A 2 0.930 4.694 -0.797 1.00 0.00 O ATOM 20 OD2 ASP A 2 1.581 5.732 1.028 1.00 0.00 O ATOM 0 H ASP A 2 2.626 2.077 -2.281 1.00 0.00 H new ATOM 0 HA ASP A 2 3.233 4.115 -1.639 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.283 2.852 0.842 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.462 4.111 1.152 1.00 0.00 H new ATOM 25 N THR A 3 5.722 3.864 -1.639 1.00 0.00 N ATOM 26 CA THR A 3 7.175 3.932 -1.546 1.00 0.00 C ATOM 27 C THR A 3 7.647 5.367 -1.345 1.00 0.00 C ATOM 28 O THR A 3 6.935 6.327 -1.640 1.00 0.00 O ATOM 29 CB THR A 3 7.847 3.355 -2.806 1.00 0.00 C ATOM 30 OG1 THR A 3 7.006 3.561 -3.947 1.00 0.00 O ATOM 31 CG2 THR A 3 8.127 1.869 -2.638 1.00 0.00 C ATOM 0 H THR A 3 5.340 4.201 -2.523 1.00 0.00 H new ATOM 0 HA THR A 3 7.464 3.333 -0.682 1.00 0.00 H new ATOM 0 HB THR A 3 8.795 3.872 -2.955 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.441 3.193 -4.745 1.00 0.00 H new ATOM 0 HG21 THR A 3 8.602 1.484 -3.540 1.00 0.00 H new ATOM 0 HG22 THR A 3 8.790 1.718 -1.786 1.00 0.00 H new ATOM 0 HG23 THR A 3 7.190 1.339 -2.467 1.00 0.00 H new ATOM 39 N PRO A 4 8.876 5.520 -0.831 1.00 0.00 N ATOM 40 CA PRO A 4 9.471 6.836 -0.580 1.00 0.00 C ATOM 41 C PRO A 4 9.812 7.574 -1.870 1.00 0.00 C ATOM 42 O PRO A 4 9.498 7.107 -2.965 1.00 0.00 O ATOM 43 CB PRO A 4 10.746 6.507 0.200 1.00 0.00 C ATOM 44 CG PRO A 4 11.091 5.116 -0.208 1.00 0.00 C ATOM 45 CD PRO A 4 9.781 4.420 -0.456 1.00 0.00 C ATOM 0 HA PRO A 4 8.787 7.496 -0.047 1.00 0.00 H new ATOM 0 HB2 PRO A 4 11.550 7.202 -0.044 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.581 6.575 1.275 1.00 0.00 H new ATOM 0 HG2 PRO A 4 11.710 5.115 -1.105 1.00 0.00 H new ATOM 0 HG3 PRO A 4 11.660 4.610 0.572 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.864 3.679 -1.251 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.430 3.896 0.433 1.00 0.00 H new ATOM 53 N SER A 5 10.456 8.729 -1.734 1.00 0.00 N ATOM 54 CA SER A 5 10.837 9.533 -2.889 1.00 0.00 C ATOM 55 C SER A 5 12.112 8.994 -3.530 1.00 0.00 C ATOM 56 O SER A 5 13.162 9.635 -3.483 1.00 0.00 O ATOM 57 CB SER A 5 11.037 10.993 -2.477 1.00 0.00 C ATOM 58 OG SER A 5 11.686 11.084 -1.221 1.00 0.00 O ATOM 0 H SER A 5 10.725 9.129 -0.835 1.00 0.00 H new ATOM 0 HA SER A 5 10.032 9.477 -3.621 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.628 11.510 -3.233 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.071 11.496 -2.428 1.00 0.00 H new ATOM 0 HG SER A 5 12.559 10.642 -1.271 1.00 0.00 H new ATOM 64 N SER A 6 12.012 7.811 -4.127 1.00 0.00 N ATOM 65 CA SER A 6 13.158 7.182 -4.775 1.00 0.00 C ATOM 66 C SER A 6 12.999 7.194 -6.292 1.00 0.00 C ATOM 67 O SER A 6 12.137 7.889 -6.831 1.00 0.00 O ATOM 68 CB SER A 6 13.325 5.744 -4.279 1.00 0.00 C ATOM 69 OG SER A 6 13.336 5.691 -2.863 1.00 0.00 O ATOM 0 H SER A 6 11.150 7.268 -4.176 1.00 0.00 H new ATOM 0 HA SER A 6 14.049 7.754 -4.517 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.513 5.127 -4.663 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.254 5.327 -4.669 1.00 0.00 H new ATOM 0 HG SER A 6 13.442 4.761 -2.571 1.00 0.00 H new ATOM 75 N ARG A 7 13.836 6.420 -6.975 1.00 0.00 N ATOM 76 CA ARG A 7 13.790 6.342 -8.430 1.00 0.00 C ATOM 77 C ARG A 7 14.854 5.383 -8.956 1.00 0.00 C ATOM 78 O ARG A 7 15.962 5.315 -8.424 1.00 0.00 O ATOM 79 CB ARG A 7 13.990 7.729 -9.043 1.00 0.00 C ATOM 80 CG ARG A 7 14.214 7.704 -10.546 1.00 0.00 C ATOM 81 CD ARG A 7 13.488 8.848 -11.236 1.00 0.00 C ATOM 82 NE ARG A 7 14.230 9.349 -12.390 1.00 0.00 N ATOM 83 CZ ARG A 7 15.335 10.081 -12.293 1.00 0.00 C ATOM 84 NH1 ARG A 7 15.823 10.394 -11.100 1.00 0.00 N ATOM 85 NH2 ARG A 7 15.953 10.500 -13.389 1.00 0.00 N ATOM 0 H ARG A 7 14.554 5.838 -6.544 1.00 0.00 H new ATOM 0 HA ARG A 7 12.809 5.963 -8.718 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.116 8.343 -8.825 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.844 8.209 -8.565 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.281 7.769 -10.757 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.866 6.754 -10.951 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.502 8.511 -11.557 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.332 9.659 -10.525 1.00 0.00 H new ATOM 0 HE ARG A 7 13.881 9.125 -13.322 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.350 10.073 -10.255 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.671 10.956 -11.027 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.580 10.261 -14.308 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.801 11.062 -13.313 1.00 0.00 H new ATOM 99 N CYS A 8 14.508 4.642 -10.004 1.00 0.00 N ATOM 100 CA CYS A 8 15.432 3.686 -10.603 1.00 0.00 C ATOM 101 C CYS A 8 16.768 4.349 -10.925 1.00 0.00 C ATOM 102 O CYS A 8 16.829 5.306 -11.694 1.00 0.00 O ATOM 103 CB CYS A 8 14.827 3.089 -11.875 1.00 0.00 C ATOM 104 SG CYS A 8 13.313 2.116 -11.593 1.00 0.00 S ATOM 0 H CYS A 8 13.595 4.685 -10.456 1.00 0.00 H new ATOM 0 HA CYS A 8 15.607 2.887 -9.882 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.602 3.897 -12.571 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.571 2.453 -12.354 1.00 0.00 H new ATOM 109 N GLY A 9 17.838 3.830 -10.329 1.00 0.00 N ATOM 110 CA GLY A 9 19.159 4.383 -10.564 1.00 0.00 C ATOM 111 C GLY A 9 19.371 5.702 -9.848 1.00 0.00 C ATOM 112 O GLY A 9 20.124 6.556 -10.315 1.00 0.00 O ATOM 0 H GLY A 9 17.813 3.037 -9.688 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.913 3.668 -10.233 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.304 4.527 -11.635 1.00 0.00 H new ATOM 116 N SER A 10 18.705 5.869 -8.710 1.00 0.00 N ATOM 117 CA SER A 10 18.821 7.096 -7.930 1.00 0.00 C ATOM 118 C SER A 10 19.393 6.807 -6.545 1.00 0.00 C ATOM 119 O SER A 10 19.803 7.719 -5.828 1.00 0.00 O ATOM 120 CB SER A 10 17.455 7.772 -7.798 1.00 0.00 C ATOM 121 OG SER A 10 17.575 9.056 -7.211 1.00 0.00 O ATOM 0 H SER A 10 18.080 5.171 -8.308 1.00 0.00 H new ATOM 0 HA SER A 10 19.502 7.767 -8.453 1.00 0.00 H new ATOM 0 HB2 SER A 10 16.993 7.860 -8.781 1.00 0.00 H new ATOM 0 HB3 SER A 10 16.796 7.151 -7.191 1.00 0.00 H new ATOM 0 HG SER A 10 18.341 9.066 -6.600 1.00 0.00 H new ATOM 127 N GLY A 11 19.418 5.530 -6.176 1.00 0.00 N ATOM 128 CA GLY A 11 19.942 5.143 -4.879 1.00 0.00 C ATOM 129 C GLY A 11 20.359 3.687 -4.834 1.00 0.00 C ATOM 130 O GLY A 11 21.517 3.357 -5.089 1.00 0.00 O ATOM 0 H GLY A 11 19.085 4.757 -6.752 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.799 5.771 -4.635 1.00 0.00 H new ATOM 0 HA3 GLY A 11 19.185 5.325 -4.116 1.00 0.00 H new ATOM 134 N GLY A 12 19.414 2.811 -4.507 1.00 0.00 N ATOM 135 CA GLY A 12 19.710 1.392 -4.433 1.00 0.00 C ATOM 136 C GLY A 12 19.039 0.602 -5.539 1.00 0.00 C ATOM 137 O GLY A 12 19.302 -0.589 -5.706 1.00 0.00 O ATOM 0 H GLY A 12 18.448 3.059 -4.292 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.789 1.245 -4.489 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.386 1.006 -3.467 1.00 0.00 H new ATOM 141 N TRP A 13 18.171 1.264 -6.294 1.00 0.00 N ATOM 142 CA TRP A 13 17.459 0.614 -7.388 1.00 0.00 C ATOM 143 C TRP A 13 18.288 0.639 -8.668 1.00 0.00 C ATOM 144 O TRP A 13 18.876 1.661 -9.018 1.00 0.00 O ATOM 145 CB TRP A 13 16.112 1.299 -7.626 1.00 0.00 C ATOM 146 CG TRP A 13 15.400 1.665 -6.359 1.00 0.00 C ATOM 147 CD1 TRP A 13 15.451 2.863 -5.706 1.00 0.00 C ATOM 148 CD2 TRP A 13 14.531 0.825 -5.591 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.667 2.819 -4.579 1.00 0.00 N ATOM 150 CE2 TRP A 13 14.091 1.579 -4.486 1.00 0.00 C ATOM 151 CE3 TRP A 13 14.081 -0.491 -5.731 1.00 0.00 C ATOM 152 CZ2 TRP A 13 13.224 1.060 -3.528 1.00 0.00 C ATOM 153 CZ3 TRP A 13 13.221 -1.005 -4.779 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.799 -0.231 -3.690 1.00 0.00 C ATOM 0 H TRP A 13 17.943 2.250 -6.169 1.00 0.00 H new ATOM 0 HA TRP A 13 17.286 -0.425 -7.109 1.00 0.00 H new ATOM 0 HB2 TRP A 13 16.270 2.200 -8.219 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.475 0.638 -8.214 1.00 0.00 H new ATOM 0 HD1 TRP A 13 16.024 3.720 -6.028 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.535 3.585 -3.919 1.00 0.00 H new ATOM 0 HE3 TRP A 13 14.400 -1.095 -6.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.899 1.655 -2.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.868 -2.021 -4.876 1.00 0.00 H new ATOM 0 HH2 TRP A 13 12.125 -0.661 -2.964 1.00 0.00 H new ATOM 165 N GLY A 14 18.331 -0.494 -9.362 1.00 0.00 N ATOM 166 CA GLY A 14 19.092 -0.580 -10.595 1.00 0.00 C ATOM 167 C GLY A 14 18.622 0.416 -11.636 1.00 0.00 C ATOM 168 O GLY A 14 17.821 1.308 -11.356 1.00 0.00 O ATOM 0 H GLY A 14 17.853 -1.354 -9.093 1.00 0.00 H new ATOM 0 HA2 GLY A 14 20.147 -0.407 -10.381 1.00 0.00 H new ATOM 0 HA3 GLY A 14 19.011 -1.589 -10.999 1.00 0.00 H new ATOM 172 N PRO A 15 19.128 0.271 -12.870 1.00 0.00 N ATOM 173 CA PRO A 15 18.771 1.158 -13.981 1.00 0.00 C ATOM 174 C PRO A 15 17.331 0.958 -14.442 1.00 0.00 C ATOM 175 O PRO A 15 16.554 1.910 -14.516 1.00 0.00 O ATOM 176 CB PRO A 15 19.748 0.751 -15.088 1.00 0.00 C ATOM 177 CG PRO A 15 20.109 -0.660 -14.775 1.00 0.00 C ATOM 178 CD PRO A 15 20.088 -0.770 -13.275 1.00 0.00 C ATOM 0 HA PRO A 15 18.837 2.209 -13.701 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.287 0.833 -16.072 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.629 1.393 -15.094 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.400 -1.354 -15.227 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.094 -0.908 -15.171 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.769 -1.760 -12.949 1.00 0.00 H new ATOM 0 HD3 PRO A 15 21.075 -0.596 -12.845 1.00 0.00 H new ATOM 186 N CYS A 16 16.981 -0.286 -14.751 1.00 0.00 N ATOM 187 CA CYS A 16 15.634 -0.612 -15.205 1.00 0.00 C ATOM 188 C CYS A 16 15.491 -2.111 -15.453 1.00 0.00 C ATOM 189 O CYS A 16 16.263 -2.703 -16.208 1.00 0.00 O ATOM 190 CB CYS A 16 15.303 0.161 -16.483 1.00 0.00 C ATOM 191 SG CYS A 16 14.133 1.536 -16.238 1.00 0.00 S ATOM 0 H CYS A 16 17.612 -1.086 -14.695 1.00 0.00 H new ATOM 0 HA CYS A 16 14.934 -0.323 -14.421 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.227 0.555 -16.906 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.886 -0.530 -17.216 1.00 0.00 H new ATOM 196 N LEU A 17 14.499 -2.718 -14.812 1.00 0.00 N ATOM 197 CA LEU A 17 14.253 -4.149 -14.962 1.00 0.00 C ATOM 198 C LEU A 17 12.808 -4.413 -15.374 1.00 0.00 C ATOM 199 O LEU A 17 11.874 -3.767 -14.899 1.00 0.00 O ATOM 200 CB LEU A 17 14.565 -4.880 -13.655 1.00 0.00 C ATOM 201 CG LEU A 17 14.155 -6.352 -13.595 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.353 -7.251 -13.857 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.526 -6.675 -12.248 1.00 0.00 C ATOM 0 H LEU A 17 13.852 -2.243 -14.183 1.00 0.00 H new ATOM 0 HA LEU A 17 14.909 -4.525 -15.747 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.638 -4.815 -13.473 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.070 -4.352 -12.840 1.00 0.00 H new ATOM 0 HG LEU A 17 13.414 -6.536 -14.373 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.042 -8.295 -13.810 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.759 -7.037 -14.846 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.118 -7.066 -13.103 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.240 -7.727 -12.223 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.245 -6.475 -11.453 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.642 -6.055 -12.101 1.00 0.00 H new ATOM 215 N PRO A 18 12.619 -5.386 -16.278 1.00 0.00 N ATOM 216 CA PRO A 18 11.290 -5.760 -16.771 1.00 0.00 C ATOM 217 C PRO A 18 10.449 -6.452 -15.704 1.00 0.00 C ATOM 218 O PRO A 18 10.875 -7.444 -15.111 1.00 0.00 O ATOM 219 CB PRO A 18 11.596 -6.724 -17.919 1.00 0.00 C ATOM 220 CG PRO A 18 12.934 -7.291 -17.591 1.00 0.00 C ATOM 221 CD PRO A 18 13.687 -6.196 -16.887 1.00 0.00 C ATOM 0 HA PRO A 18 10.707 -4.889 -17.071 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.841 -7.507 -17.990 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.610 -6.206 -18.878 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.840 -8.171 -16.955 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.457 -7.605 -18.494 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.367 -6.595 -16.135 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.289 -5.611 -17.582 1.00 0.00 H new ATOM 229 N ILE A 19 9.253 -5.924 -15.465 1.00 0.00 N ATOM 230 CA ILE A 19 8.353 -6.493 -14.470 1.00 0.00 C ATOM 231 C ILE A 19 8.051 -7.957 -14.775 1.00 0.00 C ATOM 232 O ILE A 19 7.639 -8.713 -13.895 1.00 0.00 O ATOM 233 CB ILE A 19 7.027 -5.712 -14.398 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.300 -4.220 -14.200 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.155 -6.251 -13.274 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.044 -3.378 -14.147 1.00 0.00 C ATOM 0 H ILE A 19 8.885 -5.104 -15.947 1.00 0.00 H new ATOM 0 HA ILE A 19 8.861 -6.421 -13.508 1.00 0.00 H new ATOM 0 HB ILE A 19 6.493 -5.843 -15.339 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.860 -4.081 -13.275 1.00 0.00 H new ATOM 0 HG13 ILE A 19 7.933 -3.864 -15.013 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.222 -5.689 -13.236 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.938 -7.304 -13.455 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.680 -6.147 -12.324 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.313 -2.331 -14.005 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.493 -3.487 -15.081 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.420 -3.708 -13.317 1.00 0.00 H new ATOM 248 N VAL A 20 8.262 -8.350 -16.027 1.00 0.00 N ATOM 249 CA VAL A 20 8.016 -9.724 -16.448 1.00 0.00 C ATOM 250 C VAL A 20 8.852 -10.706 -15.635 1.00 0.00 C ATOM 251 O VAL A 20 8.506 -11.882 -15.515 1.00 0.00 O ATOM 252 CB VAL A 20 8.327 -9.917 -17.944 1.00 0.00 C ATOM 253 CG1 VAL A 20 9.827 -9.863 -18.189 1.00 0.00 C ATOM 254 CG2 VAL A 20 7.744 -11.231 -18.444 1.00 0.00 C ATOM 0 H VAL A 20 8.603 -7.736 -16.767 1.00 0.00 H new ATOM 0 HA VAL A 20 6.958 -9.923 -16.276 1.00 0.00 H new ATOM 0 HB VAL A 20 7.862 -9.104 -18.502 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.027 -10.001 -19.251 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.213 -8.895 -17.870 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.317 -10.654 -17.621 1.00 0.00 H new ATOM 0 HG21 VAL A 20 7.973 -11.351 -19.503 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.178 -12.059 -17.883 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.663 -11.226 -18.305 1.00 0.00 H new ATOM 264 N ASP A 21 9.954 -10.216 -15.078 1.00 0.00 N ATOM 265 CA ASP A 21 10.841 -11.050 -14.275 1.00 0.00 C ATOM 266 C ASP A 21 10.836 -10.601 -12.817 1.00 0.00 C ATOM 267 O ASP A 21 11.485 -11.211 -11.966 1.00 0.00 O ATOM 268 CB ASP A 21 12.264 -11.002 -14.831 1.00 0.00 C ATOM 269 CG ASP A 21 13.187 -11.993 -14.148 1.00 0.00 C ATOM 270 OD1 ASP A 21 12.826 -13.186 -14.076 1.00 0.00 O ATOM 271 OD2 ASP A 21 14.269 -11.575 -13.686 1.00 0.00 O ATOM 0 H ASP A 21 10.255 -9.245 -15.168 1.00 0.00 H new ATOM 0 HA ASP A 21 10.476 -12.076 -14.322 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.240 -11.210 -15.901 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.664 -9.995 -14.711 1.00 0.00 H new ATOM 276 N LEU A 22 10.101 -9.530 -12.535 1.00 0.00 N ATOM 277 CA LEU A 22 10.013 -8.998 -11.180 1.00 0.00 C ATOM 278 C LEU A 22 9.781 -10.117 -10.170 1.00 0.00 C ATOM 279 O LEU A 22 9.279 -11.187 -10.516 1.00 0.00 O ATOM 280 CB LEU A 22 8.883 -7.970 -11.088 1.00 0.00 C ATOM 281 CG LEU A 22 9.211 -6.679 -10.337 1.00 0.00 C ATOM 282 CD1 LEU A 22 10.010 -5.735 -11.221 1.00 0.00 C ATOM 283 CD2 LEU A 22 7.935 -6.006 -9.852 1.00 0.00 C ATOM 0 H LEU A 22 9.558 -9.014 -13.227 1.00 0.00 H new ATOM 0 HA LEU A 22 10.959 -8.511 -10.944 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.572 -7.709 -12.100 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.028 -8.442 -10.604 1.00 0.00 H new ATOM 0 HG LEU A 22 9.819 -6.931 -9.468 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.234 -4.822 -10.669 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.941 -6.217 -11.519 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.428 -5.489 -12.109 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.187 -5.089 -9.320 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.302 -5.767 -10.707 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.401 -6.679 -9.182 1.00 0.00 H new ATOM 295 N LEU A 23 10.149 -9.862 -8.919 1.00 0.00 N ATOM 296 CA LEU A 23 9.979 -10.847 -7.856 1.00 0.00 C ATOM 297 C LEU A 23 9.459 -10.189 -6.582 1.00 0.00 C ATOM 298 O LEU A 23 8.973 -10.865 -5.675 1.00 0.00 O ATOM 299 CB LEU A 23 11.306 -11.554 -7.573 1.00 0.00 C ATOM 300 CG LEU A 23 11.416 -12.257 -6.220 1.00 0.00 C ATOM 301 CD1 LEU A 23 12.321 -13.476 -6.323 1.00 0.00 C ATOM 302 CD2 LEU A 23 11.934 -11.295 -5.160 1.00 0.00 C ATOM 0 H LEU A 23 10.567 -8.982 -8.616 1.00 0.00 H new ATOM 0 HA LEU A 23 9.246 -11.582 -8.189 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.477 -12.291 -8.358 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.108 -10.820 -7.645 1.00 0.00 H new ATOM 0 HG LEU A 23 10.422 -12.592 -5.925 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.387 -13.963 -5.350 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.909 -14.174 -7.051 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.316 -13.165 -6.641 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.006 -11.812 -4.203 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.919 -10.930 -5.450 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.248 -10.453 -5.066 1.00 0.00 H new ATOM 314 N CYS A 24 9.562 -8.866 -6.521 1.00 0.00 N ATOM 315 CA CYS A 24 9.101 -8.115 -5.359 1.00 0.00 C ATOM 316 C CYS A 24 7.752 -7.457 -5.637 1.00 0.00 C ATOM 317 O CYS A 24 7.237 -7.522 -6.754 1.00 0.00 O ATOM 318 CB CYS A 24 10.129 -7.051 -4.972 1.00 0.00 C ATOM 319 SG CYS A 24 11.810 -7.380 -5.594 1.00 0.00 S ATOM 0 H CYS A 24 9.961 -8.291 -7.263 1.00 0.00 H new ATOM 0 HA CYS A 24 8.982 -8.813 -4.531 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.796 -6.085 -5.350 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.164 -6.973 -3.885 1.00 0.00 H new ATOM 324 N ILE A 25 7.187 -6.824 -4.615 1.00 0.00 N ATOM 325 CA ILE A 25 5.900 -6.154 -4.750 1.00 0.00 C ATOM 326 C ILE A 25 6.002 -4.684 -4.357 1.00 0.00 C ATOM 327 O ILE A 25 5.362 -3.823 -4.961 1.00 0.00 O ATOM 328 CB ILE A 25 4.819 -6.831 -3.886 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.746 -8.326 -4.201 1.00 0.00 C ATOM 330 CG2 ILE A 25 3.468 -6.169 -4.113 1.00 0.00 C ATOM 331 CD1 ILE A 25 3.801 -9.088 -3.299 1.00 0.00 C ATOM 0 H ILE A 25 7.600 -6.761 -3.685 1.00 0.00 H new ATOM 0 HA ILE A 25 5.614 -6.228 -5.799 1.00 0.00 H new ATOM 0 HB ILE A 25 5.087 -6.713 -2.836 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.431 -8.456 -5.236 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.744 -8.756 -4.115 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.715 -6.658 -3.496 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.529 -5.115 -3.843 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.191 -6.259 -5.163 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.800 -10.141 -3.580 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.127 -8.989 -2.264 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.794 -8.684 -3.403 1.00 0.00 H new ATOM 343 N VAL A 26 6.812 -4.403 -3.341 1.00 0.00 N ATOM 344 CA VAL A 26 7.001 -3.037 -2.869 1.00 0.00 C ATOM 345 C VAL A 26 8.156 -2.359 -3.597 1.00 0.00 C ATOM 346 O VAL A 26 8.656 -1.321 -3.161 1.00 0.00 O ATOM 347 CB VAL A 26 7.272 -2.999 -1.353 1.00 0.00 C ATOM 348 CG1 VAL A 26 8.682 -3.481 -1.050 1.00 0.00 C ATOM 349 CG2 VAL A 26 7.050 -1.597 -0.808 1.00 0.00 C ATOM 0 H VAL A 26 7.348 -5.104 -2.829 1.00 0.00 H new ATOM 0 HA VAL A 26 6.077 -2.499 -3.079 1.00 0.00 H new ATOM 0 HB VAL A 26 6.571 -3.671 -0.859 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.855 -3.447 0.026 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.801 -4.505 -1.404 1.00 0.00 H new ATOM 0 HG13 VAL A 26 9.403 -2.837 -1.554 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.246 -1.588 0.264 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.726 -0.902 -1.306 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.019 -1.295 -0.991 1.00 0.00 H new ATOM 359 N HIS A 27 8.577 -2.952 -4.710 1.00 0.00 N ATOM 360 CA HIS A 27 9.674 -2.404 -5.500 1.00 0.00 C ATOM 361 C HIS A 27 9.371 -0.972 -5.931 1.00 0.00 C ATOM 362 O HIS A 27 8.392 -0.373 -5.486 1.00 0.00 O ATOM 363 CB HIS A 27 9.929 -3.276 -6.730 1.00 0.00 C ATOM 364 CG HIS A 27 8.929 -3.072 -7.827 1.00 0.00 C ATOM 365 ND1 HIS A 27 7.593 -2.862 -7.778 1.00 0.00 N flip ATOM 366 CD2 HIS A 27 9.267 -3.074 -9.163 1.00 0.00 C flip ATOM 367 CE1 HIS A 27 7.152 -2.740 -9.073 1.00 0.00 C flip ATOM 368 NE2 HIS A 27 8.182 -2.871 -9.890 1.00 0.00 N flip ATOM 0 H HIS A 27 8.175 -3.811 -5.085 1.00 0.00 H new ATOM 0 HA HIS A 27 10.569 -2.396 -4.878 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.927 -3.064 -7.115 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.919 -4.324 -6.431 1.00 0.00 H new ATOM 0 HD1 HIS A 27 7.020 -2.805 -6.936 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.263 -3.219 -9.555 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.130 -2.565 -9.374 1.00 0.00 H new ATOM 376 N VAL A 28 10.218 -0.428 -6.799 1.00 0.00 N ATOM 377 CA VAL A 28 10.041 0.933 -7.290 1.00 0.00 C ATOM 378 C VAL A 28 9.917 0.958 -8.810 1.00 0.00 C ATOM 379 O VAL A 28 10.595 0.206 -9.512 1.00 0.00 O ATOM 380 CB VAL A 28 11.212 1.839 -6.867 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.304 3.053 -7.778 1.00 0.00 C ATOM 382 CG2 VAL A 28 11.058 2.264 -5.414 1.00 0.00 C ATOM 0 H VAL A 28 11.034 -0.910 -7.177 1.00 0.00 H new ATOM 0 HA VAL A 28 9.120 1.311 -6.847 1.00 0.00 H new ATOM 0 HB VAL A 28 12.139 1.273 -6.961 1.00 0.00 H new ATOM 0 HG11 VAL A 28 12.137 3.681 -7.464 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.464 2.726 -8.805 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.377 3.623 -7.719 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.894 2.904 -5.131 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.124 2.813 -5.292 1.00 0.00 H new ATOM 0 HG23 VAL A 28 11.046 1.380 -4.776 1.00 0.00 H new ATOM 392 N THR A 29 9.047 1.827 -9.313 1.00 0.00 N ATOM 393 CA THR A 29 8.834 1.950 -10.750 1.00 0.00 C ATOM 394 C THR A 29 8.846 3.411 -11.185 1.00 0.00 C ATOM 395 O THR A 29 8.010 3.840 -11.979 1.00 0.00 O ATOM 396 CB THR A 29 7.498 1.311 -11.176 1.00 0.00 C ATOM 397 OG1 THR A 29 6.519 1.489 -10.146 1.00 0.00 O ATOM 398 CG2 THR A 29 7.676 -0.172 -11.463 1.00 0.00 C ATOM 0 H THR A 29 8.478 2.456 -8.747 1.00 0.00 H new ATOM 0 HA THR A 29 9.654 1.422 -11.237 1.00 0.00 H new ATOM 0 HB THR A 29 7.159 1.803 -12.087 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.673 1.082 -10.425 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.720 -0.602 -11.762 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.400 -0.303 -12.267 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.036 -0.676 -10.566 1.00 0.00 H new ATOM 406 N VAL A 30 9.801 4.172 -10.659 1.00 0.00 N ATOM 407 CA VAL A 30 9.924 5.586 -10.995 1.00 0.00 C ATOM 408 C VAL A 30 11.176 5.846 -11.825 1.00 0.00 C ATOM 409 O VAL A 30 12.237 5.282 -11.562 1.00 0.00 O ATOM 410 CB VAL A 30 9.970 6.461 -9.728 1.00 0.00 C ATOM 411 CG1 VAL A 30 9.863 7.934 -10.093 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.863 6.061 -8.765 1.00 0.00 C ATOM 0 H VAL A 30 10.501 3.833 -9.999 1.00 0.00 H new ATOM 0 HA VAL A 30 9.043 5.851 -11.579 1.00 0.00 H new ATOM 0 HB VAL A 30 10.927 6.302 -9.232 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.897 8.537 -9.186 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.694 8.209 -10.743 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.921 8.113 -10.612 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.910 6.689 -7.875 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.895 6.190 -9.249 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.989 5.017 -8.479 1.00 0.00 H new ATOM 422 N GLY A 31 11.044 6.707 -12.830 1.00 0.00 N ATOM 423 CA GLY A 31 12.173 7.029 -13.684 1.00 0.00 C ATOM 424 C GLY A 31 12.379 6.005 -14.782 1.00 0.00 C ATOM 425 O GLY A 31 13.206 6.198 -15.674 1.00 0.00 O ATOM 0 H GLY A 31 10.176 7.187 -13.068 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.018 8.011 -14.131 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.076 7.094 -13.078 1.00 0.00 H new ATOM 429 N CYS A 32 11.627 4.911 -14.718 1.00 0.00 N ATOM 430 CA CYS A 32 11.733 3.850 -15.713 1.00 0.00 C ATOM 431 C CYS A 32 10.644 3.990 -16.773 1.00 0.00 C ATOM 432 O CYS A 32 9.837 4.918 -16.731 1.00 0.00 O ATOM 433 CB CYS A 32 11.632 2.480 -15.040 1.00 0.00 C ATOM 434 SG CYS A 32 13.235 1.788 -14.520 1.00 0.00 S ATOM 0 H CYS A 32 10.937 4.736 -13.987 1.00 0.00 H new ATOM 0 HA CYS A 32 12.704 3.937 -16.200 1.00 0.00 H new ATOM 0 HB2 CYS A 32 10.984 2.562 -14.168 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.153 1.783 -15.728 1.00 0.00 H new ATOM 439 N SER A 33 10.629 3.061 -17.724 1.00 0.00 N ATOM 440 CA SER A 33 9.643 3.081 -18.798 1.00 0.00 C ATOM 441 C SER A 33 8.349 2.402 -18.360 1.00 0.00 C ATOM 442 O SER A 33 8.344 1.586 -17.439 1.00 0.00 O ATOM 443 CB SER A 33 10.200 2.390 -20.043 1.00 0.00 C ATOM 444 OG SER A 33 10.746 3.333 -20.949 1.00 0.00 O ATOM 0 H SER A 33 11.289 2.285 -17.772 1.00 0.00 H new ATOM 0 HA SER A 33 9.423 4.121 -19.037 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.968 1.674 -19.752 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.408 1.825 -20.535 1.00 0.00 H new ATOM 0 HG SER A 33 11.097 2.866 -21.736 1.00 0.00 H new ATOM 450 N GLY A 34 7.252 2.744 -19.029 1.00 0.00 N ATOM 451 CA GLY A 34 5.967 2.159 -18.696 1.00 0.00 C ATOM 452 C GLY A 34 5.939 0.659 -18.914 1.00 0.00 C ATOM 453 O GLY A 34 5.665 0.191 -20.018 1.00 0.00 O ATOM 0 H GLY A 34 7.231 3.416 -19.796 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.731 2.376 -17.654 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.191 2.626 -19.302 1.00 0.00 H new ATOM 457 N GLY A 35 6.224 -0.097 -17.858 1.00 0.00 N ATOM 458 CA GLY A 35 6.227 -1.544 -17.961 1.00 0.00 C ATOM 459 C GLY A 35 7.484 -2.164 -17.385 1.00 0.00 C ATOM 460 O GLY A 35 7.637 -3.386 -17.380 1.00 0.00 O ATOM 0 H GLY A 35 6.453 0.267 -16.933 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.357 -1.944 -17.440 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.131 -1.831 -19.008 1.00 0.00 H new ATOM 464 N PHE A 36 8.389 -1.321 -16.898 1.00 0.00 N ATOM 465 CA PHE A 36 9.641 -1.793 -16.319 1.00 0.00 C ATOM 466 C PHE A 36 9.891 -1.145 -14.961 1.00 0.00 C ATOM 467 O PHE A 36 9.794 0.073 -14.814 1.00 0.00 O ATOM 468 CB PHE A 36 10.808 -1.493 -17.262 1.00 0.00 C ATOM 469 CG PHE A 36 10.603 -2.015 -18.655 1.00 0.00 C ATOM 470 CD1 PHE A 36 9.812 -1.323 -19.559 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.202 -3.196 -19.062 1.00 0.00 C ATOM 472 CE1 PHE A 36 9.621 -1.802 -20.841 1.00 0.00 C ATOM 473 CE2 PHE A 36 11.014 -3.680 -20.344 1.00 0.00 C ATOM 474 CZ PHE A 36 10.224 -2.981 -21.234 1.00 0.00 C ATOM 0 H PHE A 36 8.278 -0.307 -16.893 1.00 0.00 H new ATOM 0 HA PHE A 36 9.564 -2.871 -16.178 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.961 -0.415 -17.306 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.719 -1.928 -16.850 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.340 -0.399 -19.258 1.00 0.00 H new ATOM 0 HD2 PHE A 36 11.823 -3.745 -18.370 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.001 -1.255 -21.535 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.485 -4.603 -20.648 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.077 -3.355 -22.236 1.00 0.00 H new ATOM 484 N GLY A 37 10.211 -1.969 -13.968 1.00 0.00 N ATOM 485 CA GLY A 37 10.469 -1.460 -12.634 1.00 0.00 C ATOM 486 C GLY A 37 11.858 -1.809 -12.138 1.00 0.00 C ATOM 487 O GLY A 37 12.698 -2.282 -12.904 1.00 0.00 O ATOM 0 H GLY A 37 10.296 -2.981 -14.064 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.348 -0.377 -12.632 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.728 -1.865 -11.945 1.00 0.00 H new ATOM 491 N CYS A 38 12.102 -1.575 -10.853 1.00 0.00 N ATOM 492 CA CYS A 38 13.399 -1.866 -10.255 1.00 0.00 C ATOM 493 C CYS A 38 13.248 -2.244 -8.784 1.00 0.00 C ATOM 494 O CYS A 38 12.405 -1.695 -8.074 1.00 0.00 O ATOM 495 CB CYS A 38 14.329 -0.658 -10.389 1.00 0.00 C ATOM 496 SG CYS A 38 13.514 0.944 -10.091 1.00 0.00 S ATOM 0 H CYS A 38 11.418 -1.184 -10.205 1.00 0.00 H new ATOM 0 HA CYS A 38 13.834 -2.712 -10.787 1.00 0.00 H new ATOM 0 HB2 CYS A 38 15.155 -0.769 -9.687 1.00 0.00 H new ATOM 0 HB3 CYS A 38 14.760 -0.654 -11.390 1.00 0.00 H new ATOM 501 N CYS A 39 14.071 -3.185 -8.333 1.00 0.00 N ATOM 502 CA CYS A 39 14.030 -3.637 -6.948 1.00 0.00 C ATOM 503 C CYS A 39 15.335 -3.307 -6.229 1.00 0.00 C ATOM 504 O CYS A 39 16.332 -2.955 -6.860 1.00 0.00 O ATOM 505 CB CYS A 39 13.770 -5.144 -6.890 1.00 0.00 C ATOM 506 SG CYS A 39 12.697 -5.660 -5.511 1.00 0.00 S ATOM 0 H CYS A 39 14.775 -3.649 -8.907 1.00 0.00 H new ATOM 0 HA CYS A 39 13.217 -3.114 -6.445 1.00 0.00 H new ATOM 0 HB2 CYS A 39 13.315 -5.460 -7.829 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.725 -5.664 -6.808 1.00 0.00 H new ATOM 511 N ARG A 40 15.320 -3.423 -4.905 1.00 0.00 N ATOM 512 CA ARG A 40 16.501 -3.136 -4.100 1.00 0.00 C ATOM 513 C ARG A 40 17.646 -4.078 -4.459 1.00 0.00 C ATOM 514 O ARG A 40 17.568 -5.284 -4.221 1.00 0.00 O ATOM 515 CB ARG A 40 16.172 -3.259 -2.611 1.00 0.00 C ATOM 516 CG ARG A 40 15.018 -2.375 -2.167 1.00 0.00 C ATOM 517 CD ARG A 40 15.459 -0.930 -1.995 1.00 0.00 C ATOM 518 NE ARG A 40 16.391 -0.770 -0.882 1.00 0.00 N ATOM 519 CZ ARG A 40 17.711 -0.728 -1.029 1.00 0.00 C ATOM 520 NH1 ARG A 40 18.250 -0.832 -2.236 1.00 0.00 N ATOM 521 NH2 ARG A 40 18.493 -0.581 0.032 1.00 0.00 N ATOM 0 H ARG A 40 14.503 -3.714 -4.367 1.00 0.00 H new ATOM 0 HA ARG A 40 16.815 -2.114 -4.312 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.930 -4.298 -2.386 1.00 0.00 H new ATOM 0 HB3 ARG A 40 17.058 -3.004 -2.030 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.215 -2.427 -2.902 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.613 -2.748 -1.226 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.930 -0.583 -2.915 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.584 -0.302 -1.828 1.00 0.00 H new ATOM 0 HE ARG A 40 16.008 -0.686 0.060 1.00 0.00 H new ATOM 0 HH11 ARG A 40 17.651 -0.944 -3.054 1.00 0.00 H new ATOM 0 HH12 ARG A 40 19.263 -0.799 -2.346 1.00 0.00 H new ATOM 0 HH21 ARG A 40 18.081 -0.500 0.962 1.00 0.00 H new ATOM 0 HH22 ARG A 40 19.506 -0.549 -0.082 1.00 0.00 H new ATOM 535 N ILE A 41 18.707 -3.521 -5.032 1.00 0.00 N ATOM 536 CA ILE A 41 19.868 -4.312 -5.423 1.00 0.00 C ATOM 537 C ILE A 41 20.999 -4.164 -4.411 1.00 0.00 C ATOM 538 O ILE A 41 21.536 -5.154 -3.916 1.00 0.00 O ATOM 539 CB ILE A 41 20.383 -3.905 -6.816 1.00 0.00 C ATOM 540 CG1 ILE A 41 19.283 -4.088 -7.864 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.614 -4.720 -7.184 1.00 0.00 C ATOM 542 CD1 ILE A 41 19.709 -3.693 -9.261 1.00 0.00 C ATOM 0 H ILE A 41 18.787 -2.525 -5.236 1.00 0.00 H new ATOM 0 HA ILE A 41 19.546 -5.353 -5.454 1.00 0.00 H new ATOM 0 HB ILE A 41 20.663 -2.852 -6.791 1.00 0.00 H new ATOM 0 HG12 ILE A 41 18.968 -5.131 -7.870 1.00 0.00 H new ATOM 0 HG13 ILE A 41 18.415 -3.495 -7.576 1.00 0.00 H new ATOM 0 HG21 ILE A 41 21.966 -4.421 -8.171 1.00 0.00 H new ATOM 0 HG22 ILE A 41 22.400 -4.544 -6.449 1.00 0.00 H new ATOM 0 HG23 ILE A 41 21.359 -5.780 -7.195 1.00 0.00 H new ATOM 0 HD11 ILE A 41 18.880 -3.849 -9.952 1.00 0.00 H new ATOM 0 HD12 ILE A 41 19.996 -2.642 -9.270 1.00 0.00 H new ATOM 0 HD13 ILE A 41 20.558 -4.304 -9.569 1.00 0.00 H new ATOM 554 N GLY A 42 21.355 -2.920 -4.107 1.00 0.00 N ATOM 555 CA GLY A 42 22.420 -2.665 -3.155 1.00 0.00 C ATOM 556 C GLY A 42 22.051 -3.086 -1.746 1.00 0.00 C ATOM 557 O GLY A 42 20.879 -3.062 -1.371 1.00 0.00 O ATOM 0 H GLY A 42 20.925 -2.084 -4.503 1.00 0.00 H new ATOM 0 HA2 GLY A 42 23.318 -3.199 -3.467 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.662 -1.602 -3.162 1.00 0.00 H new TER 561 GLY A 42