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+ 178:sc= 0 (180deg=-0.00251) USER MOD Single : A 3 THR OG1 : rot -150:sc= 0.0364 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.41 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HE2:sc= -5.64! C(o=-7!,f=-5.6!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -98:sc= 0.583 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.965 -0.579 -2.871 1.00 0.00 N ATOM 2 CA ASP A 1 3.194 -0.364 -1.653 1.00 0.00 C ATOM 3 C ASP A 1 3.611 0.934 -0.967 1.00 0.00 C ATOM 4 O ASP A 1 4.103 0.920 0.161 1.00 0.00 O ATOM 5 CB ASP A 1 3.374 -1.542 -0.695 1.00 0.00 C ATOM 6 CG ASP A 1 2.273 -1.617 0.345 1.00 0.00 C ATOM 7 OD1 ASP A 1 1.146 -2.021 -0.011 1.00 0.00 O ATOM 8 OD2 ASP A 1 2.538 -1.271 1.515 1.00 0.00 O ATOM 0 H1 ASP A 1 3.688 -1.484 -3.302 1.00 0.00 H new ATOM 0 H2 ASP A 1 3.779 0.195 -3.541 1.00 0.00 H new ATOM 0 H3 ASP A 1 4.979 -0.601 -2.641 1.00 0.00 H new ATOM 0 HA ASP A 1 2.142 -0.287 -1.928 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.394 -2.471 -1.266 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.338 -1.455 -0.194 1.00 0.00 H new ATOM 13 N ASP A 2 3.412 2.052 -1.656 1.00 0.00 N ATOM 14 CA ASP A 2 3.767 3.358 -1.114 1.00 0.00 C ATOM 15 C ASP A 2 5.265 3.441 -0.836 1.00 0.00 C ATOM 16 O ASP A 2 5.720 3.146 0.270 1.00 0.00 O ATOM 17 CB ASP A 2 2.982 3.632 0.169 1.00 0.00 C ATOM 18 CG ASP A 2 1.760 4.496 -0.073 1.00 0.00 C ATOM 19 OD1 ASP A 2 0.700 3.939 -0.428 1.00 0.00 O ATOM 20 OD2 ASP A 2 1.864 5.730 0.092 1.00 0.00 O ATOM 0 H ASP A 2 3.006 2.080 -2.592 1.00 0.00 H new ATOM 0 HA ASP A 2 3.510 4.114 -1.856 1.00 0.00 H new ATOM 0 HB2 ASP A 2 2.672 2.685 0.611 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.633 4.123 0.892 1.00 0.00 H new ATOM 25 N THR A 3 6.028 3.845 -1.847 1.00 0.00 N ATOM 26 CA THR A 3 7.474 3.965 -1.713 1.00 0.00 C ATOM 27 C THR A 3 7.886 5.413 -1.472 1.00 0.00 C ATOM 28 O THR A 3 7.145 6.351 -1.767 1.00 0.00 O ATOM 29 CB THR A 3 8.200 3.439 -2.965 1.00 0.00 C ATOM 30 OG1 THR A 3 7.331 3.508 -4.101 1.00 0.00 O ATOM 31 CG2 THR A 3 8.662 2.004 -2.760 1.00 0.00 C ATOM 0 H THR A 3 5.668 4.095 -2.768 1.00 0.00 H new ATOM 0 HA THR A 3 7.762 3.360 -0.853 1.00 0.00 H new ATOM 0 HB THR A 3 9.075 4.064 -3.140 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.560 2.793 -4.732 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.172 1.654 -3.658 1.00 0.00 H new ATOM 0 HG22 THR A 3 9.347 1.960 -1.913 1.00 0.00 H new ATOM 0 HG23 THR A 3 7.799 1.369 -2.562 1.00 0.00 H new ATOM 39 N PRO A 4 9.094 5.601 -0.922 1.00 0.00 N ATOM 40 CA PRO A 4 9.632 6.934 -0.630 1.00 0.00 C ATOM 41 C PRO A 4 9.978 7.709 -1.897 1.00 0.00 C ATOM 42 O PRO A 4 9.687 7.265 -3.007 1.00 0.00 O ATOM 43 CB PRO A 4 10.898 6.636 0.177 1.00 0.00 C ATOM 44 CG PRO A 4 11.306 5.268 -0.248 1.00 0.00 C ATOM 45 CD PRO A 4 10.030 4.529 -0.544 1.00 0.00 C ATOM 0 HA PRO A 4 8.911 7.559 -0.103 1.00 0.00 H new ATOM 0 HB2 PRO A 4 11.681 7.365 -0.032 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.703 6.676 1.249 1.00 0.00 H new ATOM 0 HG2 PRO A 4 11.947 5.308 -1.129 1.00 0.00 H new ATOM 0 HG3 PRO A 4 11.873 4.768 0.537 1.00 0.00 H new ATOM 0 HD2 PRO A 4 10.161 3.808 -1.350 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.676 3.975 0.325 1.00 0.00 H new ATOM 53 N SER A 5 10.602 8.870 -1.722 1.00 0.00 N ATOM 54 CA SER A 5 10.985 9.709 -2.852 1.00 0.00 C ATOM 55 C SER A 5 12.245 9.174 -3.524 1.00 0.00 C ATOM 56 O SER A 5 13.273 9.850 -3.569 1.00 0.00 O ATOM 57 CB SER A 5 11.212 11.150 -2.390 1.00 0.00 C ATOM 58 OG SER A 5 10.009 11.729 -1.915 1.00 0.00 O ATOM 0 H SER A 5 10.853 9.251 -0.810 1.00 0.00 H new ATOM 0 HA SER A 5 10.172 9.691 -3.578 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.964 11.168 -1.601 1.00 0.00 H new ATOM 0 HB3 SER A 5 11.603 11.743 -3.217 1.00 0.00 H new ATOM 0 HG SER A 5 10.181 12.649 -1.624 1.00 0.00 H new ATOM 64 N SER A 6 12.158 7.954 -4.044 1.00 0.00 N ATOM 65 CA SER A 6 13.292 7.325 -4.711 1.00 0.00 C ATOM 66 C SER A 6 13.102 7.326 -6.225 1.00 0.00 C ATOM 67 O SER A 6 12.226 8.014 -6.750 1.00 0.00 O ATOM 68 CB SER A 6 13.473 5.891 -4.210 1.00 0.00 C ATOM 69 OG SER A 6 13.526 5.848 -2.794 1.00 0.00 O ATOM 0 H SER A 6 11.314 7.382 -4.016 1.00 0.00 H new ATOM 0 HA SER A 6 14.186 7.902 -4.474 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.649 5.272 -4.565 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.389 5.471 -4.624 1.00 0.00 H new ATOM 0 HG SER A 6 13.640 4.920 -2.499 1.00 0.00 H new ATOM 75 N ARG A 7 13.928 6.551 -6.919 1.00 0.00 N ATOM 76 CA ARG A 7 13.853 6.464 -8.373 1.00 0.00 C ATOM 77 C ARG A 7 14.907 5.502 -8.914 1.00 0.00 C ATOM 78 O ARG A 7 16.020 5.425 -8.393 1.00 0.00 O ATOM 79 CB ARG A 7 14.039 7.847 -8.999 1.00 0.00 C ATOM 80 CG ARG A 7 14.222 7.813 -10.507 1.00 0.00 C ATOM 81 CD ARG A 7 13.516 8.980 -11.180 1.00 0.00 C ATOM 82 NE ARG A 7 14.281 9.504 -12.309 1.00 0.00 N ATOM 83 CZ ARG A 7 15.355 10.274 -12.175 1.00 0.00 C ATOM 84 NH1 ARG A 7 15.789 10.607 -10.967 1.00 0.00 N ATOM 85 NH2 ARG A 7 15.997 10.712 -13.250 1.00 0.00 N ATOM 0 H ARG A 7 14.657 5.974 -6.499 1.00 0.00 H new ATOM 0 HA ARG A 7 12.867 6.083 -8.639 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.173 8.464 -8.760 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.907 8.327 -8.547 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.285 7.842 -10.746 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.832 6.874 -10.901 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.533 8.659 -11.526 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.354 9.775 -10.452 1.00 0.00 H new ATOM 0 HE ARG A 7 13.973 9.265 -13.252 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.298 10.272 -10.138 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.614 11.198 -10.867 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.666 10.458 -14.181 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.822 11.303 -13.146 1.00 0.00 H new ATOM 99 N CYS A 8 14.549 4.770 -9.964 1.00 0.00 N ATOM 100 CA CYS A 8 15.462 3.813 -10.577 1.00 0.00 C ATOM 101 C CYS A 8 16.791 4.477 -10.926 1.00 0.00 C ATOM 102 O CYS A 8 16.832 5.455 -11.672 1.00 0.00 O ATOM 103 CB CYS A 8 14.834 3.211 -11.835 1.00 0.00 C ATOM 104 SG CYS A 8 13.421 2.109 -11.507 1.00 0.00 S ATOM 0 H CYS A 8 13.632 4.822 -10.408 1.00 0.00 H new ATOM 0 HA CYS A 8 15.651 3.017 -9.857 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.506 4.020 -12.487 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.597 2.654 -12.378 1.00 0.00 H new ATOM 109 N GLY A 9 17.877 3.936 -10.382 1.00 0.00 N ATOM 110 CA GLY A 9 19.193 4.488 -10.647 1.00 0.00 C ATOM 111 C GLY A 9 19.450 5.770 -9.880 1.00 0.00 C ATOM 112 O GLY A 9 20.285 6.582 -10.278 1.00 0.00 O ATOM 0 H GLY A 9 17.869 3.126 -9.763 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.952 3.752 -10.383 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.294 4.681 -11.715 1.00 0.00 H new ATOM 116 N SER A 10 18.729 5.953 -8.779 1.00 0.00 N ATOM 117 CA SER A 10 18.879 7.148 -7.957 1.00 0.00 C ATOM 118 C SER A 10 19.383 6.789 -6.562 1.00 0.00 C ATOM 119 O SER A 10 19.975 7.616 -5.872 1.00 0.00 O ATOM 120 CB SER A 10 17.547 7.893 -7.854 1.00 0.00 C ATOM 121 OG SER A 10 17.720 9.168 -7.261 1.00 0.00 O ATOM 0 H SER A 10 18.035 5.289 -8.435 1.00 0.00 H new ATOM 0 HA SER A 10 19.614 7.796 -8.434 1.00 0.00 H new ATOM 0 HB2 SER A 10 17.113 8.006 -8.847 1.00 0.00 H new ATOM 0 HB3 SER A 10 16.843 7.306 -7.263 1.00 0.00 H new ATOM 0 HG SER A 10 16.854 9.624 -7.208 1.00 0.00 H new ATOM 127 N GLY A 11 19.142 5.546 -6.155 1.00 0.00 N ATOM 128 CA GLY A 11 19.576 5.098 -4.845 1.00 0.00 C ATOM 129 C GLY A 11 19.994 3.640 -4.840 1.00 0.00 C ATOM 130 O GLY A 11 21.106 3.305 -5.244 1.00 0.00 O ATOM 0 H GLY A 11 18.654 4.842 -6.709 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.412 5.714 -4.512 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.768 5.244 -4.128 1.00 0.00 H new ATOM 134 N GLY A 12 19.099 2.771 -4.380 1.00 0.00 N ATOM 135 CA GLY A 12 19.400 1.353 -4.330 1.00 0.00 C ATOM 136 C GLY A 12 18.754 0.583 -5.466 1.00 0.00 C ATOM 137 O GLY A 12 19.024 -0.603 -5.653 1.00 0.00 O ATOM 0 H GLY A 12 18.171 3.024 -4.041 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.480 1.212 -4.368 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.059 0.945 -3.378 1.00 0.00 H new ATOM 141 N TRP A 13 17.899 1.259 -6.224 1.00 0.00 N ATOM 142 CA TRP A 13 17.211 0.630 -7.346 1.00 0.00 C ATOM 143 C TRP A 13 18.064 0.686 -8.608 1.00 0.00 C ATOM 144 O TRP A 13 18.640 1.724 -8.934 1.00 0.00 O ATOM 145 CB TRP A 13 15.866 1.314 -7.595 1.00 0.00 C ATOM 146 CG TRP A 13 15.124 1.642 -6.334 1.00 0.00 C ATOM 147 CD1 TRP A 13 15.125 2.834 -5.669 1.00 0.00 C ATOM 148 CD2 TRP A 13 14.275 0.764 -5.587 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.327 2.751 -4.553 1.00 0.00 N ATOM 150 CE2 TRP A 13 13.794 1.491 -4.481 1.00 0.00 C ATOM 151 CE3 TRP A 13 13.873 -0.565 -5.746 1.00 0.00 C ATOM 152 CZ2 TRP A 13 12.933 0.932 -3.540 1.00 0.00 C ATOM 153 CZ3 TRP A 13 13.018 -1.119 -4.811 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.555 -0.371 -3.720 1.00 0.00 C ATOM 0 H TRP A 13 17.665 2.242 -6.083 1.00 0.00 H new ATOM 0 HA TRP A 13 17.038 -0.416 -7.093 1.00 0.00 H new ATOM 0 HB2 TRP A 13 16.032 2.232 -8.160 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.246 0.666 -8.215 1.00 0.00 H new ATOM 0 HD1 TRP A 13 15.672 3.713 -5.975 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.159 3.505 -3.887 1.00 0.00 H new ATOM 0 HE3 TRP A 13 14.224 -1.149 -6.584 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.576 1.506 -2.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.702 -2.145 -4.923 1.00 0.00 H new ATOM 0 HH2 TRP A 13 11.887 -0.832 -3.007 1.00 0.00 H new ATOM 165 N GLY A 14 18.142 -0.437 -9.316 1.00 0.00 N ATOM 166 CA GLY A 14 18.928 -0.493 -10.535 1.00 0.00 C ATOM 167 C GLY A 14 18.455 0.502 -11.576 1.00 0.00 C ATOM 168 O GLY A 14 17.627 1.372 -11.304 1.00 0.00 O ATOM 0 H GLY A 14 17.675 -1.309 -9.067 1.00 0.00 H new ATOM 0 HA2 GLY A 14 19.974 -0.297 -10.299 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.878 -1.500 -10.950 1.00 0.00 H new ATOM 172 N PRO A 15 18.988 0.382 -12.801 1.00 0.00 N ATOM 173 CA PRO A 15 18.631 1.270 -13.911 1.00 0.00 C ATOM 174 C PRO A 15 17.206 1.040 -14.402 1.00 0.00 C ATOM 175 O PRO A 15 16.398 1.967 -14.451 1.00 0.00 O ATOM 176 CB PRO A 15 19.639 0.898 -15.001 1.00 0.00 C ATOM 177 CG PRO A 15 20.028 -0.507 -14.694 1.00 0.00 C ATOM 178 CD PRO A 15 19.981 -0.632 -13.196 1.00 0.00 C ATOM 0 HA PRO A 15 18.665 2.320 -13.620 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.196 0.978 -15.994 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.504 1.561 -14.983 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.345 -1.213 -15.166 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.026 -0.727 -15.073 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.680 -1.632 -12.885 1.00 0.00 H new ATOM 0 HD3 PRO A 15 20.955 -0.438 -12.746 1.00 0.00 H new ATOM 186 N CYS A 16 16.903 -0.202 -14.764 1.00 0.00 N ATOM 187 CA CYS A 16 15.576 -0.555 -15.251 1.00 0.00 C ATOM 188 C CYS A 16 15.463 -2.059 -15.484 1.00 0.00 C ATOM 189 O CYS A 16 16.256 -2.646 -16.222 1.00 0.00 O ATOM 190 CB CYS A 16 15.269 0.196 -16.548 1.00 0.00 C ATOM 191 SG CYS A 16 14.102 1.581 -16.347 1.00 0.00 S ATOM 0 H CYS A 16 17.560 -0.981 -14.729 1.00 0.00 H new ATOM 0 HA CYS A 16 14.850 -0.267 -14.491 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.201 0.578 -16.964 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.861 -0.507 -17.274 1.00 0.00 H new ATOM 196 N LEU A 17 14.474 -2.678 -14.849 1.00 0.00 N ATOM 197 CA LEU A 17 14.256 -4.114 -14.986 1.00 0.00 C ATOM 198 C LEU A 17 12.814 -4.411 -15.385 1.00 0.00 C ATOM 199 O LEU A 17 11.870 -3.783 -14.906 1.00 0.00 O ATOM 200 CB LEU A 17 14.592 -4.828 -13.676 1.00 0.00 C ATOM 201 CG LEU A 17 14.217 -6.308 -13.603 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.434 -7.181 -13.867 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.607 -6.638 -12.248 1.00 0.00 C ATOM 0 H LEU A 17 13.810 -2.208 -14.234 1.00 0.00 H new ATOM 0 HA LEU A 17 14.914 -4.483 -15.773 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.664 -4.736 -13.500 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.090 -4.306 -12.862 1.00 0.00 H new ATOM 0 HG LEU A 17 13.474 -6.512 -14.374 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.148 -8.231 -13.811 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.828 -6.965 -14.860 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.200 -6.973 -13.120 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.346 -7.696 -12.214 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.328 -6.417 -11.461 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.710 -6.038 -12.097 1.00 0.00 H new ATOM 215 N PRO A 18 12.639 -5.392 -16.282 1.00 0.00 N ATOM 216 CA PRO A 18 11.314 -5.797 -16.764 1.00 0.00 C ATOM 217 C PRO A 18 10.497 -6.502 -15.687 1.00 0.00 C ATOM 218 O PRO A 18 10.944 -7.488 -15.101 1.00 0.00 O ATOM 219 CB PRO A 18 11.633 -6.761 -17.910 1.00 0.00 C ATOM 220 CG PRO A 18 12.985 -7.297 -17.589 1.00 0.00 C ATOM 221 CD PRO A 18 13.719 -6.183 -16.896 1.00 0.00 C ATOM 0 HA PRO A 18 10.710 -4.941 -17.065 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.895 -7.560 -17.972 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.629 -6.248 -18.872 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.914 -8.176 -16.948 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.508 -7.605 -18.495 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.413 -6.564 -16.147 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.303 -5.588 -17.599 1.00 0.00 H new ATOM 229 N ILE A 19 9.297 -5.990 -15.432 1.00 0.00 N ATOM 230 CA ILE A 19 8.417 -6.572 -14.426 1.00 0.00 C ATOM 231 C ILE A 19 8.122 -8.036 -14.734 1.00 0.00 C ATOM 232 O ILE A 19 7.721 -8.798 -13.855 1.00 0.00 O ATOM 233 CB ILE A 19 7.087 -5.802 -14.329 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.351 -4.310 -14.114 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.232 -6.361 -13.201 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.091 -3.475 -14.063 1.00 0.00 C ATOM 0 H ILE A 19 8.912 -5.174 -15.908 1.00 0.00 H new ATOM 0 HA ILE A 19 8.939 -6.502 -13.472 1.00 0.00 H new ATOM 0 HB ILE A 19 6.544 -5.925 -15.266 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.903 -4.177 -13.184 1.00 0.00 H new ATOM 0 HG13 ILE A 19 7.989 -3.942 -14.918 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.295 -5.806 -13.145 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.020 -7.413 -13.392 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.767 -6.265 -12.257 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.354 -2.429 -13.908 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.548 -3.578 -15.003 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.461 -3.816 -13.241 1.00 0.00 H new ATOM 248 N VAL A 20 8.327 -8.423 -15.990 1.00 0.00 N ATOM 249 CA VAL A 20 8.086 -9.797 -16.414 1.00 0.00 C ATOM 250 C VAL A 20 8.927 -10.778 -15.605 1.00 0.00 C ATOM 251 O VAL A 20 8.586 -11.955 -15.489 1.00 0.00 O ATOM 252 CB VAL A 20 8.397 -9.984 -17.911 1.00 0.00 C ATOM 253 CG1 VAL A 20 9.896 -9.923 -18.157 1.00 0.00 C ATOM 254 CG2 VAL A 20 7.819 -11.299 -18.414 1.00 0.00 C ATOM 0 H VAL A 20 8.659 -7.805 -16.730 1.00 0.00 H new ATOM 0 HA VAL A 20 7.029 -10.001 -16.241 1.00 0.00 H new ATOM 0 HB VAL A 20 7.929 -9.171 -18.466 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.096 -10.057 -19.220 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.278 -8.954 -17.835 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.390 -10.714 -17.592 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.048 -11.415 -19.473 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.257 -12.126 -17.855 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.738 -11.298 -18.274 1.00 0.00 H new ATOM 264 N ASP A 21 10.028 -10.285 -15.048 1.00 0.00 N ATOM 265 CA ASP A 21 10.918 -11.117 -14.248 1.00 0.00 C ATOM 266 C ASP A 21 10.904 -10.679 -12.786 1.00 0.00 C ATOM 267 O ASP A 21 11.544 -11.299 -11.935 1.00 0.00 O ATOM 268 CB ASP A 21 12.343 -11.053 -14.799 1.00 0.00 C ATOM 269 CG ASP A 21 13.287 -11.994 -14.075 1.00 0.00 C ATOM 270 OD1 ASP A 21 13.311 -13.193 -14.422 1.00 0.00 O ATOM 271 OD2 ASP A 21 14.000 -11.531 -13.160 1.00 0.00 O ATOM 0 H ASP A 21 10.325 -9.313 -15.136 1.00 0.00 H new ATOM 0 HA ASP A 21 10.561 -12.145 -14.304 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.330 -11.301 -15.860 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.717 -10.032 -14.715 1.00 0.00 H new ATOM 276 N LEU A 22 10.173 -9.608 -12.502 1.00 0.00 N ATOM 277 CA LEU A 22 10.076 -9.085 -11.144 1.00 0.00 C ATOM 278 C LEU A 22 9.822 -10.210 -10.145 1.00 0.00 C ATOM 279 O LEU A 22 9.317 -11.273 -10.506 1.00 0.00 O ATOM 280 CB LEU A 22 8.957 -8.046 -11.054 1.00 0.00 C ATOM 281 CG LEU A 22 9.296 -6.758 -10.303 1.00 0.00 C ATOM 282 CD1 LEU A 22 10.268 -5.910 -11.109 1.00 0.00 C ATOM 283 CD2 LEU A 22 8.030 -5.972 -9.994 1.00 0.00 C ATOM 0 H LEU A 22 9.638 -9.084 -13.194 1.00 0.00 H new ATOM 0 HA LEU A 22 11.025 -8.610 -10.896 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.651 -7.783 -12.066 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.097 -8.509 -10.571 1.00 0.00 H new ATOM 0 HG LEU A 22 9.774 -7.025 -9.360 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.498 -4.998 -10.559 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.186 -6.472 -11.279 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.818 -5.652 -12.067 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.290 -5.059 -9.459 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.524 -5.716 -10.925 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.367 -6.578 -9.376 1.00 0.00 H new ATOM 295 N LEU A 23 10.174 -9.967 -8.887 1.00 0.00 N ATOM 296 CA LEU A 23 9.982 -10.958 -7.834 1.00 0.00 C ATOM 297 C LEU A 23 9.455 -10.305 -6.561 1.00 0.00 C ATOM 298 O LEU A 23 8.945 -10.982 -5.668 1.00 0.00 O ATOM 299 CB LEU A 23 11.298 -11.682 -7.542 1.00 0.00 C ATOM 300 CG LEU A 23 11.393 -12.381 -6.186 1.00 0.00 C ATOM 301 CD1 LEU A 23 12.288 -13.607 -6.279 1.00 0.00 C ATOM 302 CD2 LEU A 23 11.910 -11.420 -5.125 1.00 0.00 C ATOM 0 H LEU A 23 10.594 -9.093 -8.572 1.00 0.00 H new ATOM 0 HA LEU A 23 9.245 -11.682 -8.181 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.462 -12.424 -8.323 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.111 -10.959 -7.613 1.00 0.00 H new ATOM 0 HG LEU A 23 10.394 -12.707 -5.896 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.344 -14.092 -5.304 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.875 -14.304 -7.008 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.288 -13.305 -6.592 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.971 -11.935 -4.166 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.900 -11.063 -5.409 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.230 -10.573 -5.039 1.00 0.00 H new ATOM 314 N CYS A 24 9.578 -8.984 -6.484 1.00 0.00 N ATOM 315 CA CYS A 24 9.112 -8.238 -5.322 1.00 0.00 C ATOM 316 C CYS A 24 7.749 -7.606 -5.591 1.00 0.00 C ATOM 317 O CYS A 24 7.193 -7.747 -6.680 1.00 0.00 O ATOM 318 CB CYS A 24 10.124 -7.153 -4.948 1.00 0.00 C ATOM 319 SG CYS A 24 11.819 -7.484 -5.528 1.00 0.00 S ATOM 0 H CYS A 24 9.997 -8.408 -7.214 1.00 0.00 H new ATOM 0 HA CYS A 24 9.011 -8.935 -4.490 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.790 -6.201 -5.361 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.138 -7.042 -3.864 1.00 0.00 H new ATOM 324 N ILE A 25 7.218 -6.912 -4.591 1.00 0.00 N ATOM 325 CA ILE A 25 5.921 -6.258 -4.720 1.00 0.00 C ATOM 326 C ILE A 25 6.005 -4.788 -4.323 1.00 0.00 C ATOM 327 O ILE A 25 5.338 -3.936 -4.911 1.00 0.00 O ATOM 328 CB ILE A 25 4.853 -6.952 -3.854 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.930 -8.470 -4.029 1.00 0.00 C ATOM 330 CG2 ILE A 25 3.466 -6.442 -4.216 1.00 0.00 C ATOM 331 CD1 ILE A 25 4.574 -8.937 -5.423 1.00 0.00 C ATOM 0 H ILE A 25 7.665 -6.788 -3.683 1.00 0.00 H new ATOM 0 HA ILE A 25 5.632 -6.333 -5.768 1.00 0.00 H new ATOM 0 HB ILE A 25 5.045 -6.716 -2.807 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.939 -8.804 -3.789 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.259 -8.945 -3.313 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.721 -6.941 -3.596 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.418 -5.366 -4.046 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.264 -6.652 -5.266 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.650 -10.023 -5.473 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.554 -8.634 -5.659 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.261 -8.491 -6.143 1.00 0.00 H new ATOM 343 N VAL A 26 6.830 -4.497 -3.323 1.00 0.00 N ATOM 344 CA VAL A 26 7.004 -3.129 -2.849 1.00 0.00 C ATOM 345 C VAL A 26 8.128 -2.425 -3.601 1.00 0.00 C ATOM 346 O VAL A 26 8.616 -1.379 -3.173 1.00 0.00 O ATOM 347 CB VAL A 26 7.310 -3.092 -1.340 1.00 0.00 C ATOM 348 CG1 VAL A 26 7.104 -1.690 -0.787 1.00 0.00 C ATOM 349 CG2 VAL A 26 6.445 -4.100 -0.597 1.00 0.00 C ATOM 0 H VAL A 26 7.389 -5.190 -2.825 1.00 0.00 H new ATOM 0 HA VAL A 26 6.064 -2.609 -3.035 1.00 0.00 H new ATOM 0 HB VAL A 26 8.355 -3.365 -1.192 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.325 -1.684 0.280 1.00 0.00 H new ATOM 0 HG12 VAL A 26 7.770 -0.995 -1.299 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.070 -1.385 -0.945 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.674 -4.061 0.468 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.393 -3.860 -0.751 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.648 -5.102 -0.975 1.00 0.00 H new ATOM 359 N HIS A 27 8.534 -3.006 -4.726 1.00 0.00 N ATOM 360 CA HIS A 27 9.601 -2.434 -5.539 1.00 0.00 C ATOM 361 C HIS A 27 9.265 -1.003 -5.946 1.00 0.00 C ATOM 362 O HIS A 27 8.279 -0.430 -5.483 1.00 0.00 O ATOM 363 CB HIS A 27 9.836 -3.289 -6.785 1.00 0.00 C ATOM 364 CG HIS A 27 8.812 -3.078 -7.858 1.00 0.00 C ATOM 365 ND1 HIS A 27 7.471 -2.915 -7.782 1.00 0.00 N flip ATOM 366 CD2 HIS A 27 9.129 -3.017 -9.199 1.00 0.00 C flip ATOM 367 CE1 HIS A 27 7.006 -2.759 -9.065 1.00 0.00 C flip ATOM 368 NE2 HIS A 27 8.027 -2.824 -9.901 1.00 0.00 N flip ATOM 0 H HIS A 27 8.140 -3.872 -5.095 1.00 0.00 H new ATOM 0 HA HIS A 27 10.512 -2.419 -4.941 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.824 -3.066 -7.188 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.839 -4.341 -6.499 1.00 0.00 H new ATOM 0 HD1 HIS A 27 6.910 -2.909 -6.930 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.123 -3.112 -9.611 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.974 -2.608 -9.345 1.00 0.00 H new ATOM 376 N VAL A 28 10.093 -0.430 -6.815 1.00 0.00 N ATOM 377 CA VAL A 28 9.884 0.934 -7.285 1.00 0.00 C ATOM 378 C VAL A 28 9.867 0.995 -8.808 1.00 0.00 C ATOM 379 O VAL A 28 10.634 0.301 -9.477 1.00 0.00 O ATOM 380 CB VAL A 28 10.976 1.883 -6.756 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.077 3.123 -7.633 1.00 0.00 C ATOM 382 CG2 VAL A 28 10.697 2.264 -5.310 1.00 0.00 C ATOM 0 H VAL A 28 10.915 -0.890 -7.207 1.00 0.00 H new ATOM 0 HA VAL A 28 8.916 1.256 -6.901 1.00 0.00 H new ATOM 0 HB VAL A 28 11.933 1.363 -6.792 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.853 3.782 -7.244 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.328 2.828 -8.652 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.122 3.648 -7.632 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.479 2.935 -4.953 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.731 2.765 -5.246 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.681 1.365 -4.694 1.00 0.00 H new ATOM 392 N THR A 29 8.987 1.830 -9.352 1.00 0.00 N ATOM 393 CA THR A 29 8.869 1.981 -10.797 1.00 0.00 C ATOM 394 C THR A 29 8.895 3.451 -11.200 1.00 0.00 C ATOM 395 O THR A 29 8.088 3.896 -12.015 1.00 0.00 O ATOM 396 CB THR A 29 7.573 1.339 -11.325 1.00 0.00 C ATOM 397 OG1 THR A 29 6.508 1.543 -10.389 1.00 0.00 O ATOM 398 CG2 THR A 29 7.765 -0.152 -11.563 1.00 0.00 C ATOM 0 H THR A 29 8.346 2.412 -8.813 1.00 0.00 H new ATOM 0 HA THR A 29 9.725 1.470 -11.239 1.00 0.00 H new ATOM 0 HB THR A 29 7.320 1.813 -12.273 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.687 1.133 -10.733 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.836 -0.584 -11.936 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.556 -0.304 -12.297 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.041 -0.637 -10.627 1.00 0.00 H new ATOM 406 N VAL A 30 9.829 4.201 -10.624 1.00 0.00 N ATOM 407 CA VAL A 30 9.962 5.622 -10.925 1.00 0.00 C ATOM 408 C VAL A 30 11.213 5.894 -11.753 1.00 0.00 C ATOM 409 O VAL A 30 12.272 5.321 -11.503 1.00 0.00 O ATOM 410 CB VAL A 30 10.019 6.465 -9.637 1.00 0.00 C ATOM 411 CG1 VAL A 30 9.881 7.945 -9.961 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.938 6.022 -8.662 1.00 0.00 C ATOM 0 H VAL A 30 10.505 3.848 -9.946 1.00 0.00 H new ATOM 0 HA VAL A 30 9.081 5.908 -11.499 1.00 0.00 H new ATOM 0 HB VAL A 30 10.989 6.309 -9.164 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.924 8.525 -9.039 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.694 8.251 -10.620 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.926 8.121 -10.457 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.993 6.628 -7.758 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.958 6.147 -9.124 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.087 4.973 -8.405 1.00 0.00 H new ATOM 422 N GLY A 31 11.082 6.773 -12.741 1.00 0.00 N ATOM 423 CA GLY A 31 12.209 7.107 -13.592 1.00 0.00 C ATOM 424 C GLY A 31 12.409 6.102 -14.709 1.00 0.00 C ATOM 425 O GLY A 31 13.237 6.307 -15.598 1.00 0.00 O ATOM 0 H GLY A 31 10.215 7.260 -12.968 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.055 8.097 -14.021 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.114 7.159 -12.987 1.00 0.00 H new ATOM 429 N CYS A 32 11.652 5.011 -14.665 1.00 0.00 N ATOM 430 CA CYS A 32 11.750 3.969 -15.680 1.00 0.00 C ATOM 431 C CYS A 32 10.637 4.109 -16.713 1.00 0.00 C ATOM 432 O CYS A 32 9.818 5.025 -16.639 1.00 0.00 O ATOM 433 CB CYS A 32 11.686 2.586 -15.029 1.00 0.00 C ATOM 434 SG CYS A 32 13.310 1.912 -14.554 1.00 0.00 S ATOM 0 H CYS A 32 10.963 4.825 -13.936 1.00 0.00 H new ATOM 0 HA CYS A 32 12.708 4.080 -16.187 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.055 2.642 -14.142 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.205 1.893 -15.719 1.00 0.00 H new ATOM 439 N SER A 33 10.613 3.194 -17.677 1.00 0.00 N ATOM 440 CA SER A 33 9.602 3.216 -18.728 1.00 0.00 C ATOM 441 C SER A 33 8.393 2.372 -18.337 1.00 0.00 C ATOM 442 O SER A 33 8.525 1.358 -17.653 1.00 0.00 O ATOM 443 CB SER A 33 10.193 2.705 -20.043 1.00 0.00 C ATOM 444 OG SER A 33 9.603 1.473 -20.422 1.00 0.00 O ATOM 0 H SER A 33 11.282 2.428 -17.752 1.00 0.00 H new ATOM 0 HA SER A 33 9.274 4.247 -18.862 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.035 3.444 -20.828 1.00 0.00 H new ATOM 0 HB3 SER A 33 11.270 2.578 -19.936 1.00 0.00 H new ATOM 0 HG SER A 33 10.184 0.734 -20.147 1.00 0.00 H new ATOM 450 N GLY A 34 7.214 2.798 -18.779 1.00 0.00 N ATOM 451 CA GLY A 34 5.997 2.071 -18.466 1.00 0.00 C ATOM 452 C GLY A 34 6.096 0.599 -18.815 1.00 0.00 C ATOM 453 O GLY A 34 6.131 0.233 -19.989 1.00 0.00 O ATOM 0 H GLY A 34 7.079 3.634 -19.348 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.778 2.176 -17.403 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.162 2.515 -19.009 1.00 0.00 H new ATOM 457 N GLY A 35 6.144 -0.249 -17.791 1.00 0.00 N ATOM 458 CA GLY A 35 6.241 -1.679 -18.017 1.00 0.00 C ATOM 459 C GLY A 35 7.503 -2.275 -17.425 1.00 0.00 C ATOM 460 O GLY A 35 7.668 -3.495 -17.396 1.00 0.00 O ATOM 0 H GLY A 35 6.117 0.029 -16.810 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.371 -2.172 -17.583 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.217 -1.877 -19.089 1.00 0.00 H new ATOM 464 N PHE A 36 8.397 -1.413 -16.953 1.00 0.00 N ATOM 465 CA PHE A 36 9.653 -1.861 -16.361 1.00 0.00 C ATOM 466 C PHE A 36 9.893 -1.181 -15.016 1.00 0.00 C ATOM 467 O PHE A 36 9.805 0.041 -14.901 1.00 0.00 O ATOM 468 CB PHE A 36 10.819 -1.570 -17.308 1.00 0.00 C ATOM 469 CG PHE A 36 10.617 -2.114 -18.693 1.00 0.00 C ATOM 470 CD1 PHE A 36 9.820 -1.442 -19.606 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.223 -3.298 -19.083 1.00 0.00 C ATOM 472 CE1 PHE A 36 9.632 -1.939 -20.882 1.00 0.00 C ATOM 473 CE2 PHE A 36 11.038 -3.800 -20.357 1.00 0.00 C ATOM 474 CZ PHE A 36 10.241 -3.120 -21.257 1.00 0.00 C ATOM 0 H PHE A 36 8.276 -0.400 -16.969 1.00 0.00 H new ATOM 0 HA PHE A 36 9.586 -2.937 -16.197 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.967 -0.492 -17.368 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.731 -1.995 -16.889 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.340 -0.519 -19.317 1.00 0.00 H new ATOM 0 HD2 PHE A 36 11.847 -3.834 -18.383 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.010 -1.404 -21.584 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.516 -4.723 -20.649 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.094 -3.512 -22.253 1.00 0.00 H new ATOM 484 N GLY A 37 10.197 -1.983 -14.000 1.00 0.00 N ATOM 485 CA GLY A 37 10.445 -1.443 -12.676 1.00 0.00 C ATOM 486 C GLY A 37 11.823 -1.798 -12.154 1.00 0.00 C ATOM 487 O GLY A 37 12.657 -2.325 -12.890 1.00 0.00 O ATOM 0 H GLY A 37 10.276 -2.998 -14.070 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.339 -0.359 -12.703 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.690 -1.820 -11.986 1.00 0.00 H new ATOM 491 N CYS A 38 12.063 -1.508 -10.879 1.00 0.00 N ATOM 492 CA CYS A 38 13.350 -1.798 -10.258 1.00 0.00 C ATOM 493 C CYS A 38 13.168 -2.232 -8.807 1.00 0.00 C ATOM 494 O CYS A 38 12.300 -1.721 -8.098 1.00 0.00 O ATOM 495 CB CYS A 38 14.259 -0.569 -10.324 1.00 0.00 C ATOM 496 SG CYS A 38 14.234 0.290 -11.930 1.00 0.00 S ATOM 0 H CYS A 38 11.383 -1.072 -10.256 1.00 0.00 H new ATOM 0 HA CYS A 38 13.815 -2.616 -10.808 1.00 0.00 H new ATOM 0 HB2 CYS A 38 13.961 0.132 -9.545 1.00 0.00 H new ATOM 0 HB3 CYS A 38 15.282 -0.875 -10.104 1.00 0.00 H new ATOM 501 N CYS A 39 13.991 -3.179 -8.371 1.00 0.00 N ATOM 502 CA CYS A 39 13.923 -3.684 -7.005 1.00 0.00 C ATOM 503 C CYS A 39 15.205 -3.364 -6.242 1.00 0.00 C ATOM 504 O CYS A 39 16.209 -2.967 -6.833 1.00 0.00 O ATOM 505 CB CYS A 39 13.682 -5.195 -7.009 1.00 0.00 C ATOM 506 SG CYS A 39 12.656 -5.788 -5.625 1.00 0.00 S ATOM 0 H CYS A 39 14.714 -3.613 -8.945 1.00 0.00 H new ATOM 0 HA CYS A 39 13.090 -3.191 -6.503 1.00 0.00 H new ATOM 0 HB2 CYS A 39 13.203 -5.473 -7.948 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.644 -5.706 -6.979 1.00 0.00 H new ATOM 511 N ARG A 40 15.163 -3.541 -4.925 1.00 0.00 N ATOM 512 CA ARG A 40 16.320 -3.270 -4.081 1.00 0.00 C ATOM 513 C ARG A 40 17.471 -4.214 -4.417 1.00 0.00 C ATOM 514 O ARG A 40 17.434 -5.398 -4.081 1.00 0.00 O ATOM 515 CB ARG A 40 15.945 -3.412 -2.604 1.00 0.00 C ATOM 516 CG ARG A 40 14.781 -2.529 -2.184 1.00 0.00 C ATOM 517 CD ARG A 40 15.230 -1.099 -1.930 1.00 0.00 C ATOM 518 NE ARG A 40 15.986 -0.975 -0.687 1.00 0.00 N ATOM 519 CZ ARG A 40 17.017 -0.151 -0.533 1.00 0.00 C ATOM 520 NH1 ARG A 40 17.412 0.618 -1.538 1.00 0.00 N ATOM 521 NH2 ARG A 40 17.654 -0.094 0.630 1.00 0.00 N ATOM 0 H ARG A 40 14.340 -3.871 -4.420 1.00 0.00 H new ATOM 0 HA ARG A 40 16.645 -2.247 -4.270 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.693 -4.453 -2.400 1.00 0.00 H new ATOM 0 HB3 ARG A 40 16.814 -3.169 -1.992 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.017 -2.539 -2.961 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.323 -2.934 -1.281 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.845 -0.759 -2.763 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.358 -0.447 -1.890 1.00 0.00 H new ATOM 0 HE ARG A 40 15.708 -1.552 0.106 1.00 0.00 H new ATOM 0 HH11 ARG A 40 16.924 0.578 -2.433 1.00 0.00 H new ATOM 0 HH12 ARG A 40 18.204 1.249 -1.416 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.352 -0.683 1.406 1.00 0.00 H new ATOM 0 HH22 ARG A 40 18.445 0.539 0.748 1.00 0.00 H new ATOM 535 N ILE A 41 18.490 -3.681 -5.082 1.00 0.00 N ATOM 536 CA ILE A 41 19.652 -4.475 -5.463 1.00 0.00 C ATOM 537 C ILE A 41 20.789 -4.301 -4.462 1.00 0.00 C ATOM 538 O ILE A 41 21.435 -5.271 -4.067 1.00 0.00 O ATOM 539 CB ILE A 41 20.157 -4.096 -6.868 1.00 0.00 C ATOM 540 CG1 ILE A 41 19.055 -4.318 -7.907 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.396 -4.904 -7.221 1.00 0.00 C ATOM 542 CD1 ILE A 41 19.217 -3.471 -9.150 1.00 0.00 C ATOM 0 H ILE A 41 18.535 -2.703 -5.368 1.00 0.00 H new ATOM 0 HA ILE A 41 19.333 -5.517 -5.470 1.00 0.00 H new ATOM 0 HB ILE A 41 20.424 -3.039 -6.869 1.00 0.00 H new ATOM 0 HG12 ILE A 41 19.043 -5.370 -8.193 1.00 0.00 H new ATOM 0 HG13 ILE A 41 18.089 -4.100 -7.452 1.00 0.00 H new ATOM 0 HG21 ILE A 41 21.741 -4.625 -8.217 1.00 0.00 H new ATOM 0 HG22 ILE A 41 22.182 -4.700 -6.494 1.00 0.00 H new ATOM 0 HG23 ILE A 41 21.154 -5.967 -7.206 1.00 0.00 H new ATOM 0 HD11 ILE A 41 18.401 -3.680 -9.842 1.00 0.00 H new ATOM 0 HD12 ILE A 41 19.199 -2.416 -8.876 1.00 0.00 H new ATOM 0 HD13 ILE A 41 20.168 -3.705 -9.629 1.00 0.00 H new ATOM 554 N GLY A 42 21.027 -3.058 -4.055 1.00 0.00 N ATOM 555 CA GLY A 42 22.086 -2.780 -3.102 1.00 0.00 C ATOM 556 C GLY A 42 21.588 -2.766 -1.671 1.00 0.00 C ATOM 557 O GLY A 42 22.313 -3.145 -0.751 1.00 0.00 O ATOM 0 H GLY A 42 20.506 -2.239 -4.368 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.869 -3.532 -3.204 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.537 -1.816 -3.336 1.00 0.00 H new TER 561 GLY A 42