USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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 CYS N :NH3+ -121:sc= 0.147 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -142:sc= 0.762 (180deg=-0.562) USER MOD Single : A 4 LYS NZ :NH3+ 163:sc= -0.0395 (180deg=-0.4) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -162:sc= -1.39 USER MOD Single : A 12 MET CE :methyl 173:sc= -0.227 (180deg=-0.404) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 137:sc= 0.975 (180deg=-0.254) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 20.999 -5.513 4.138 1.00 0.00 N ATOM 2 CA CYS A 1 20.047 -4.409 3.832 1.00 0.00 C ATOM 3 C CYS A 1 20.205 -3.262 4.848 1.00 0.00 C ATOM 4 O CYS A 1 21.014 -3.362 5.749 1.00 0.00 O ATOM 5 CB CYS A 1 18.627 -4.951 3.873 1.00 0.00 C ATOM 6 SG CYS A 1 18.046 -5.671 5.427 1.00 0.00 S ATOM 0 H1 CYS A 1 21.621 -5.672 3.320 1.00 0.00 H new ATOM 0 H2 CYS A 1 21.575 -5.256 4.965 1.00 0.00 H new ATOM 0 H3 CYS A 1 20.467 -6.383 4.343 1.00 0.00 H new ATOM 0 HA CYS A 1 20.261 -4.016 2.838 1.00 0.00 H new ATOM 0 HB2 CYS A 1 17.950 -4.139 3.606 1.00 0.00 H new ATOM 0 HB3 CYS A 1 18.535 -5.711 3.097 1.00 0.00 H new ATOM 13 N LYS A 2 19.426 -2.215 4.679 1.00 0.00 N ATOM 14 CA LYS A 2 19.493 -1.021 5.604 1.00 0.00 C ATOM 15 C LYS A 2 18.153 -0.329 5.906 1.00 0.00 C ATOM 16 O LYS A 2 17.131 -0.580 5.303 1.00 0.00 O ATOM 17 CB LYS A 2 20.449 0.050 5.002 1.00 0.00 C ATOM 18 CG LYS A 2 21.881 -0.488 4.855 1.00 0.00 C ATOM 19 CD LYS A 2 22.530 -0.789 6.231 1.00 0.00 C ATOM 20 CE LYS A 2 23.919 -1.416 6.014 1.00 0.00 C ATOM 21 NZ LYS A 2 23.799 -2.694 5.254 1.00 0.00 N ATOM 0 H LYS A 2 18.737 -2.132 3.932 1.00 0.00 H new ATOM 0 HA LYS A 2 19.848 -1.431 6.549 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.076 0.365 4.027 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.455 0.933 5.641 1.00 0.00 H new ATOM 0 HG2 LYS A 2 21.867 -1.397 4.254 1.00 0.00 H new ATOM 0 HG3 LYS A 2 22.489 0.240 4.318 1.00 0.00 H new ATOM 0 HD2 LYS A 2 22.620 0.129 6.812 1.00 0.00 H new ATOM 0 HD3 LYS A 2 21.898 -1.468 6.803 1.00 0.00 H new ATOM 0 HE2 LYS A 2 24.558 -0.721 5.470 1.00 0.00 H new ATOM 0 HE3 LYS A 2 24.396 -1.601 6.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 24.482 -3.385 5.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 22.835 -3.070 5.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 23.996 -2.519 4.248 1.00 0.00 H new ATOM 35 N GLY A 3 18.232 0.557 6.865 1.00 0.00 N ATOM 36 CA GLY A 3 17.036 1.342 7.315 1.00 0.00 C ATOM 37 C GLY A 3 16.553 2.346 6.255 1.00 0.00 C ATOM 38 O GLY A 3 17.242 2.613 5.289 1.00 0.00 O ATOM 0 H GLY A 3 19.092 0.776 7.367 1.00 0.00 H new ATOM 0 HA2 GLY A 3 16.225 0.655 7.555 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.282 1.878 8.232 1.00 0.00 H new ATOM 42 N LYS A 4 15.373 2.876 6.471 1.00 0.00 N ATOM 43 CA LYS A 4 14.793 3.869 5.510 1.00 0.00 C ATOM 44 C LYS A 4 15.642 5.153 5.462 1.00 0.00 C ATOM 45 O LYS A 4 16.140 5.614 6.471 1.00 0.00 O ATOM 46 CB LYS A 4 13.342 4.199 5.942 1.00 0.00 C ATOM 47 CG LYS A 4 13.300 4.783 7.370 1.00 0.00 C ATOM 48 CD LYS A 4 11.838 5.073 7.758 1.00 0.00 C ATOM 49 CE LYS A 4 11.784 5.640 9.190 1.00 0.00 C ATOM 50 NZ LYS A 4 12.558 6.911 9.277 1.00 0.00 N ATOM 0 H LYS A 4 14.783 2.663 7.275 1.00 0.00 H new ATOM 0 HA LYS A 4 14.791 3.437 4.509 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.905 4.912 5.242 1.00 0.00 H new ATOM 0 HB3 LYS A 4 12.733 3.296 5.898 1.00 0.00 H new ATOM 0 HG2 LYS A 4 13.743 4.081 8.076 1.00 0.00 H new ATOM 0 HG3 LYS A 4 13.890 5.698 7.419 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.400 5.784 7.058 1.00 0.00 H new ATOM 0 HD3 LYS A 4 11.247 4.159 7.696 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.748 5.818 9.478 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.190 4.911 9.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 12.286 7.425 10.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 13.575 6.697 9.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 12.354 7.499 8.444 1.00 0.00 H new ATOM 64 N GLY A 5 15.777 5.681 4.273 1.00 0.00 N ATOM 65 CA GLY A 5 16.570 6.928 4.047 1.00 0.00 C ATOM 66 C GLY A 5 18.079 6.699 4.240 1.00 0.00 C ATOM 67 O GLY A 5 18.852 7.629 4.114 1.00 0.00 O ATOM 0 H GLY A 5 15.360 5.290 3.428 1.00 0.00 H new ATOM 0 HA2 GLY A 5 16.386 7.296 3.038 1.00 0.00 H new ATOM 0 HA3 GLY A 5 16.231 7.702 4.735 1.00 0.00 H new ATOM 71 N ALA A 6 18.457 5.477 4.536 1.00 0.00 N ATOM 72 CA ALA A 6 19.907 5.152 4.746 1.00 0.00 C ATOM 73 C ALA A 6 20.556 4.841 3.394 1.00 0.00 C ATOM 74 O ALA A 6 19.875 4.807 2.388 1.00 0.00 O ATOM 75 CB ALA A 6 20.030 3.931 5.668 1.00 0.00 C ATOM 0 H ALA A 6 17.821 4.687 4.642 1.00 0.00 H new ATOM 0 HA ALA A 6 20.410 6.003 5.205 1.00 0.00 H new ATOM 0 HB1 ALA A 6 21.083 3.695 5.821 1.00 0.00 H new ATOM 0 HB2 ALA A 6 19.565 4.152 6.629 1.00 0.00 H new ATOM 0 HB3 ALA A 6 19.529 3.078 5.210 1.00 0.00 H new ATOM 81 N LYS A 7 21.848 4.620 3.395 1.00 0.00 N ATOM 82 CA LYS A 7 22.553 4.308 2.113 1.00 0.00 C ATOM 83 C LYS A 7 21.854 3.124 1.428 1.00 0.00 C ATOM 84 O LYS A 7 21.687 2.074 2.020 1.00 0.00 O ATOM 85 CB LYS A 7 24.037 3.981 2.431 1.00 0.00 C ATOM 86 CG LYS A 7 24.194 2.764 3.379 1.00 0.00 C ATOM 87 CD LYS A 7 25.699 2.566 3.653 1.00 0.00 C ATOM 88 CE LYS A 7 25.907 1.342 4.551 1.00 0.00 C ATOM 89 NZ LYS A 7 27.359 1.159 4.835 1.00 0.00 N ATOM 0 H LYS A 7 22.442 4.642 4.224 1.00 0.00 H new ATOM 0 HA LYS A 7 22.520 5.160 1.434 1.00 0.00 H new ATOM 0 HB2 LYS A 7 24.568 3.782 1.500 1.00 0.00 H new ATOM 0 HB3 LYS A 7 24.507 4.853 2.886 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.656 2.935 4.311 1.00 0.00 H new ATOM 0 HG3 LYS A 7 23.768 1.869 2.925 1.00 0.00 H new ATOM 0 HD2 LYS A 7 26.235 2.434 2.713 1.00 0.00 H new ATOM 0 HD3 LYS A 7 26.111 3.454 4.132 1.00 0.00 H new ATOM 0 HE2 LYS A 7 25.359 1.468 5.484 1.00 0.00 H new ATOM 0 HE3 LYS A 7 25.508 0.452 4.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 27.491 0.327 5.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 27.873 1.019 3.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 27.728 2.003 5.317 1.00 0.00 H new ATOM 103 N CYS A 8 21.456 3.340 0.199 1.00 0.00 N ATOM 104 CA CYS A 8 20.762 2.257 -0.559 1.00 0.00 C ATOM 105 C CYS A 8 21.468 1.909 -1.863 1.00 0.00 C ATOM 106 O CYS A 8 22.570 2.363 -2.107 1.00 0.00 O ATOM 107 CB CYS A 8 19.341 2.720 -0.826 1.00 0.00 C ATOM 108 SG CYS A 8 18.968 4.172 -1.834 1.00 0.00 S ATOM 0 H CYS A 8 21.581 4.215 -0.309 1.00 0.00 H new ATOM 0 HA CYS A 8 20.771 1.345 0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.820 1.880 -1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.880 2.889 0.147 1.00 0.00 H new ATOM 113 N SER A 9 20.809 1.107 -2.664 1.00 0.00 N ATOM 114 CA SER A 9 21.393 0.689 -3.964 1.00 0.00 C ATOM 115 C SER A 9 20.301 0.630 -5.027 1.00 0.00 C ATOM 116 O SER A 9 19.373 -0.150 -4.936 1.00 0.00 O ATOM 117 CB SER A 9 22.050 -0.681 -3.753 1.00 0.00 C ATOM 118 OG SER A 9 21.002 -1.492 -3.239 1.00 0.00 O ATOM 0 H SER A 9 19.885 0.724 -2.466 1.00 0.00 H new ATOM 0 HA SER A 9 22.140 1.403 -4.311 1.00 0.00 H new ATOM 0 HB2 SER A 9 22.443 -1.083 -4.687 1.00 0.00 H new ATOM 0 HB3 SER A 9 22.885 -0.619 -3.055 1.00 0.00 H new ATOM 0 HG SER A 9 21.383 -2.287 -2.812 1.00 0.00 H new ATOM 124 N ARG A 10 20.449 1.474 -6.012 1.00 0.00 N ATOM 125 CA ARG A 10 19.452 1.514 -7.115 1.00 0.00 C ATOM 126 C ARG A 10 19.761 0.338 -8.046 1.00 0.00 C ATOM 127 O ARG A 10 20.633 0.445 -8.884 1.00 0.00 O ATOM 128 CB ARG A 10 19.580 2.869 -7.852 1.00 0.00 C ATOM 129 CG ARG A 10 19.261 4.007 -6.855 1.00 0.00 C ATOM 130 CD ARG A 10 19.359 5.377 -7.541 1.00 0.00 C ATOM 131 NE ARG A 10 20.763 5.580 -8.018 1.00 0.00 N ATOM 132 CZ ARG A 10 21.207 6.767 -8.351 1.00 0.00 C ATOM 133 NH1 ARG A 10 20.429 7.814 -8.277 1.00 0.00 N ATOM 134 NH2 ARG A 10 22.443 6.866 -8.756 1.00 0.00 N ATOM 0 H ARG A 10 21.219 2.137 -6.099 1.00 0.00 H new ATOM 0 HA ARG A 10 18.429 1.428 -6.748 1.00 0.00 H new ATOM 0 HB2 ARG A 10 20.587 2.988 -8.252 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.894 2.905 -8.699 1.00 0.00 H new ATOM 0 HG2 ARG A 10 18.259 3.870 -6.448 1.00 0.00 H new ATOM 0 HG3 ARG A 10 19.954 3.966 -6.015 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.665 5.429 -8.380 1.00 0.00 H new ATOM 0 HD3 ARG A 10 19.079 6.168 -6.845 1.00 0.00 H new ATOM 0 HE ARG A 10 21.388 4.777 -8.085 1.00 0.00 H new ATOM 0 HH11 ARG A 10 19.466 7.712 -7.958 1.00 0.00 H new ATOM 0 HH12 ARG A 10 20.785 8.733 -8.539 1.00 0.00 H new ATOM 0 HH21 ARG A 10 23.032 6.034 -8.806 1.00 0.00 H new ATOM 0 HH22 ARG A 10 22.821 7.775 -9.023 1.00 0.00 H new ATOM 148 N LEU A 11 19.018 -0.720 -7.805 1.00 0.00 N ATOM 149 CA LEU A 11 19.047 -2.050 -8.528 1.00 0.00 C ATOM 150 C LEU A 11 19.304 -3.249 -7.604 1.00 0.00 C ATOM 151 O LEU A 11 19.035 -4.365 -8.007 1.00 0.00 O ATOM 152 CB LEU A 11 20.146 -2.128 -9.660 1.00 0.00 C ATOM 153 CG LEU A 11 19.775 -1.274 -10.923 1.00 0.00 C ATOM 154 CD1 LEU A 11 20.973 -1.300 -11.899 1.00 0.00 C ATOM 155 CD2 LEU A 11 18.566 -1.913 -11.651 1.00 0.00 C ATOM 0 H LEU A 11 18.322 -0.713 -7.060 1.00 0.00 H new ATOM 0 HA LEU A 11 18.047 -2.107 -8.958 1.00 0.00 H new ATOM 0 HB2 LEU A 11 21.099 -1.782 -9.260 1.00 0.00 H new ATOM 0 HB3 LEU A 11 20.283 -3.168 -9.957 1.00 0.00 H new ATOM 0 HG LEU A 11 19.534 -0.257 -10.613 1.00 0.00 H new ATOM 0 HD11 LEU A 11 20.734 -0.711 -12.784 1.00 0.00 H new ATOM 0 HD12 LEU A 11 21.851 -0.879 -11.409 1.00 0.00 H new ATOM 0 HD13 LEU A 11 21.181 -2.329 -12.193 1.00 0.00 H new ATOM 0 HD21 LEU A 11 18.312 -1.316 -12.527 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.823 -2.925 -11.963 1.00 0.00 H new ATOM 0 HD23 LEU A 11 17.711 -1.947 -10.976 1.00 0.00 H new ATOM 167 N MET A 12 19.801 -3.018 -6.411 1.00 0.00 N ATOM 168 CA MET A 12 20.064 -4.167 -5.474 1.00 0.00 C ATOM 169 C MET A 12 19.063 -4.033 -4.337 1.00 0.00 C ATOM 170 O MET A 12 18.656 -5.009 -3.736 1.00 0.00 O ATOM 171 CB MET A 12 21.548 -4.089 -4.993 1.00 0.00 C ATOM 172 CG MET A 12 21.930 -5.332 -4.153 1.00 0.00 C ATOM 173 SD MET A 12 21.077 -5.656 -2.587 1.00 0.00 S ATOM 174 CE MET A 12 22.509 -5.672 -1.480 1.00 0.00 C ATOM 0 H MET A 12 20.035 -2.095 -6.045 1.00 0.00 H new ATOM 0 HA MET A 12 19.937 -5.143 -5.943 1.00 0.00 H new ATOM 0 HB2 MET A 12 22.209 -4.013 -5.856 1.00 0.00 H new ATOM 0 HB3 MET A 12 21.694 -3.187 -4.399 1.00 0.00 H new ATOM 0 HG2 MET A 12 21.791 -6.208 -4.787 1.00 0.00 H new ATOM 0 HG3 MET A 12 22.996 -5.262 -3.935 1.00 0.00 H new ATOM 0 HE1 MET A 12 22.169 -5.735 -0.446 1.00 0.00 H new ATOM 0 HE2 MET A 12 23.136 -6.533 -1.709 1.00 0.00 H new ATOM 0 HE3 MET A 12 23.085 -4.757 -1.617 1.00 0.00 H new ATOM 184 N TYR A 13 18.696 -2.805 -4.098 1.00 0.00 N ATOM 185 CA TYR A 13 17.717 -2.447 -3.036 1.00 0.00 C ATOM 186 C TYR A 13 18.089 -3.097 -1.703 1.00 0.00 C ATOM 187 O TYR A 13 17.428 -3.961 -1.159 1.00 0.00 O ATOM 188 CB TYR A 13 16.335 -2.889 -3.547 1.00 0.00 C ATOM 189 CG TYR A 13 16.141 -2.272 -4.949 1.00 0.00 C ATOM 190 CD1 TYR A 13 16.210 -0.905 -5.136 1.00 0.00 C ATOM 191 CD2 TYR A 13 15.909 -3.082 -6.045 1.00 0.00 C ATOM 192 CE1 TYR A 13 16.051 -0.355 -6.389 1.00 0.00 C ATOM 193 CE2 TYR A 13 15.752 -2.533 -7.300 1.00 0.00 C ATOM 194 CZ TYR A 13 15.822 -1.166 -7.480 1.00 0.00 C ATOM 195 OH TYR A 13 15.665 -0.620 -8.737 1.00 0.00 O ATOM 0 H TYR A 13 19.051 -2.003 -4.619 1.00 0.00 H new ATOM 0 HA TYR A 13 17.714 -1.375 -2.840 1.00 0.00 H new ATOM 0 HB2 TYR A 13 16.273 -3.976 -3.594 1.00 0.00 H new ATOM 0 HB3 TYR A 13 15.550 -2.554 -2.869 1.00 0.00 H new ATOM 0 HD1 TYR A 13 16.391 -0.259 -4.289 1.00 0.00 H new ATOM 0 HD2 TYR A 13 15.850 -4.153 -5.917 1.00 0.00 H new ATOM 0 HE1 TYR A 13 16.106 0.716 -6.517 1.00 0.00 H new ATOM 0 HE2 TYR A 13 15.573 -3.177 -8.148 1.00 0.00 H new ATOM 0 HH TYR A 13 15.513 -1.336 -9.388 1.00 0.00 H new ATOM 205 N ASP A 14 19.203 -2.589 -1.263 1.00 0.00 N ATOM 206 CA ASP A 14 19.884 -2.963 0.015 1.00 0.00 C ATOM 207 C ASP A 14 19.172 -2.223 1.168 1.00 0.00 C ATOM 208 O ASP A 14 19.772 -1.840 2.150 1.00 0.00 O ATOM 209 CB ASP A 14 21.372 -2.539 -0.099 1.00 0.00 C ATOM 210 CG ASP A 14 22.171 -2.902 1.173 1.00 0.00 C ATOM 211 OD1 ASP A 14 22.350 -4.089 1.392 1.00 0.00 O ATOM 212 OD2 ASP A 14 22.562 -1.970 1.859 1.00 0.00 O ATOM 0 H ASP A 14 19.710 -1.871 -1.781 1.00 0.00 H new ATOM 0 HA ASP A 14 19.838 -4.035 0.209 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.824 -3.026 -0.963 1.00 0.00 H new ATOM 0 HB3 ASP A 14 21.432 -1.464 -0.271 1.00 0.00 H new ATOM 217 N CYS A 15 17.894 -2.036 0.978 1.00 0.00 N ATOM 218 CA CYS A 15 17.025 -1.344 1.983 1.00 0.00 C ATOM 219 C CYS A 15 16.022 -2.251 2.709 1.00 0.00 C ATOM 220 O CYS A 15 14.984 -2.603 2.180 1.00 0.00 O ATOM 221 CB CYS A 15 16.276 -0.245 1.271 1.00 0.00 C ATOM 222 SG CYS A 15 17.321 1.039 0.561 1.00 0.00 S ATOM 0 H CYS A 15 17.398 -2.343 0.141 1.00 0.00 H new ATOM 0 HA CYS A 15 17.688 -0.967 2.762 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.677 -0.688 0.476 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.582 0.217 1.973 1.00 0.00 H new ATOM 227 N CYS A 16 16.379 -2.594 3.922 1.00 0.00 N ATOM 228 CA CYS A 16 15.530 -3.465 4.781 1.00 0.00 C ATOM 229 C CYS A 16 14.108 -2.899 4.845 1.00 0.00 C ATOM 230 O CYS A 16 13.133 -3.616 4.736 1.00 0.00 O ATOM 231 CB CYS A 16 16.078 -3.502 6.208 1.00 0.00 C ATOM 232 SG CYS A 16 17.781 -4.009 6.538 1.00 0.00 S ATOM 0 H CYS A 16 17.250 -2.295 4.361 1.00 0.00 H new ATOM 0 HA CYS A 16 15.530 -4.467 4.352 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.957 -2.501 6.623 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.431 -4.165 6.782 1.00 0.00 H new ATOM 237 N THR A 17 14.073 -1.602 5.023 1.00 0.00 N ATOM 238 CA THR A 17 12.781 -0.865 5.121 1.00 0.00 C ATOM 239 C THR A 17 12.268 -0.324 3.774 1.00 0.00 C ATOM 240 O THR A 17 11.782 0.788 3.697 1.00 0.00 O ATOM 241 CB THR A 17 13.005 0.276 6.159 1.00 0.00 C ATOM 242 OG1 THR A 17 13.488 -0.396 7.315 1.00 0.00 O ATOM 243 CG2 THR A 17 11.679 0.892 6.669 1.00 0.00 C ATOM 0 H THR A 17 14.903 -1.014 5.106 1.00 0.00 H new ATOM 0 HA THR A 17 11.995 -1.549 5.440 1.00 0.00 H new ATOM 0 HB THR A 17 13.633 1.043 5.706 1.00 0.00 H new ATOM 0 HG1 THR A 17 13.659 0.257 8.026 1.00 0.00 H new ATOM 0 HG21 THR A 17 11.897 1.681 7.389 1.00 0.00 H new ATOM 0 HG22 THR A 17 11.125 1.311 5.829 1.00 0.00 H new ATOM 0 HG23 THR A 17 11.079 0.119 7.149 1.00 0.00 H new ATOM 251 N GLY A 18 12.392 -1.127 2.744 1.00 0.00 N ATOM 252 CA GLY A 18 11.905 -0.685 1.391 1.00 0.00 C ATOM 253 C GLY A 18 12.850 -0.934 0.211 1.00 0.00 C ATOM 254 O GLY A 18 13.414 -2.000 0.060 1.00 0.00 O ATOM 0 H GLY A 18 12.804 -2.060 2.776 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.962 -1.191 1.186 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.691 0.383 1.437 1.00 0.00 H new ATOM 258 N SER A 19 12.970 0.099 -0.587 1.00 0.00 N ATOM 259 CA SER A 19 13.837 0.088 -1.807 1.00 0.00 C ATOM 260 C SER A 19 14.744 1.320 -1.757 1.00 0.00 C ATOM 261 O SER A 19 14.753 2.020 -0.764 1.00 0.00 O ATOM 262 CB SER A 19 12.934 0.124 -3.060 1.00 0.00 C ATOM 263 OG SER A 19 12.201 1.336 -2.947 1.00 0.00 O ATOM 0 H SER A 19 12.483 0.983 -0.436 1.00 0.00 H new ATOM 0 HA SER A 19 14.452 -0.811 -1.847 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.526 0.104 -3.975 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.269 -0.739 -3.093 1.00 0.00 H new ATOM 0 HG SER A 19 11.601 1.429 -3.717 1.00 0.00 H new ATOM 269 N CYS A 20 15.473 1.564 -2.819 1.00 0.00 N ATOM 270 CA CYS A 20 16.383 2.737 -2.846 1.00 0.00 C ATOM 271 C CYS A 20 15.619 3.923 -3.426 1.00 0.00 C ATOM 272 O CYS A 20 14.723 3.750 -4.231 1.00 0.00 O ATOM 273 CB CYS A 20 17.589 2.357 -3.708 1.00 0.00 C ATOM 274 SG CYS A 20 19.035 3.441 -3.713 1.00 0.00 S ATOM 0 H CYS A 20 15.473 0.997 -3.667 1.00 0.00 H new ATOM 0 HA CYS A 20 16.733 3.017 -1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.920 1.367 -3.393 1.00 0.00 H new ATOM 0 HB3 CYS A 20 17.242 2.265 -4.737 1.00 0.00 H new ATOM 279 N ARG A 21 16.001 5.095 -2.993 1.00 0.00 N ATOM 280 CA ARG A 21 15.338 6.334 -3.477 1.00 0.00 C ATOM 281 C ARG A 21 16.416 7.417 -3.555 1.00 0.00 C ATOM 282 O ARG A 21 16.606 8.212 -2.653 1.00 0.00 O ATOM 283 CB ARG A 21 14.200 6.711 -2.479 1.00 0.00 C ATOM 284 CG ARG A 21 13.417 7.938 -2.996 1.00 0.00 C ATOM 285 CD ARG A 21 12.305 8.287 -1.988 1.00 0.00 C ATOM 286 NE ARG A 21 11.529 9.454 -2.515 1.00 0.00 N ATOM 287 CZ ARG A 21 10.560 9.307 -3.388 1.00 0.00 C ATOM 288 NH1 ARG A 21 10.236 8.122 -3.834 1.00 0.00 N ATOM 289 NH2 ARG A 21 9.934 10.378 -3.792 1.00 0.00 N ATOM 0 H ARG A 21 16.751 5.245 -2.318 1.00 0.00 H new ATOM 0 HA ARG A 21 14.885 6.209 -4.461 1.00 0.00 H new ATOM 0 HB2 ARG A 21 13.523 5.866 -2.353 1.00 0.00 H new ATOM 0 HB3 ARG A 21 14.624 6.929 -1.499 1.00 0.00 H new ATOM 0 HG2 ARG A 21 14.089 8.787 -3.123 1.00 0.00 H new ATOM 0 HG3 ARG A 21 12.985 7.724 -3.974 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.647 7.431 -1.840 1.00 0.00 H new ATOM 0 HD3 ARG A 21 12.737 8.528 -1.017 1.00 0.00 H new ATOM 0 HE ARG A 21 11.760 10.391 -2.186 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.738 7.298 -3.504 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.481 8.021 -4.512 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.203 11.293 -3.430 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.176 10.300 -4.470 1.00 0.00 H new ATOM 303 N SER A 22 17.100 7.370 -4.670 1.00 0.00 N ATOM 304 CA SER A 22 18.204 8.335 -4.983 1.00 0.00 C ATOM 305 C SER A 22 19.329 8.255 -3.945 1.00 0.00 C ATOM 306 O SER A 22 19.746 9.236 -3.360 1.00 0.00 O ATOM 307 CB SER A 22 17.611 9.774 -5.039 1.00 0.00 C ATOM 308 OG SER A 22 16.630 9.701 -6.063 1.00 0.00 O ATOM 0 H SER A 22 16.934 6.679 -5.402 1.00 0.00 H new ATOM 0 HA SER A 22 18.639 8.076 -5.948 1.00 0.00 H new ATOM 0 HB2 SER A 22 17.171 10.062 -4.084 1.00 0.00 H new ATOM 0 HB3 SER A 22 18.378 10.513 -5.272 1.00 0.00 H new ATOM 0 HG SER A 22 16.199 10.575 -6.166 1.00 0.00 H new ATOM 314 N GLY A 23 19.777 7.042 -3.760 1.00 0.00 N ATOM 315 CA GLY A 23 20.877 6.756 -2.791 1.00 0.00 C ATOM 316 C GLY A 23 20.413 6.726 -1.327 1.00 0.00 C ATOM 317 O GLY A 23 21.214 6.468 -0.448 1.00 0.00 O ATOM 0 H GLY A 23 19.420 6.221 -4.249 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.329 5.796 -3.040 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.654 7.513 -2.902 1.00 0.00 H new ATOM 321 N LYS A 24 19.146 6.984 -1.101 1.00 0.00 N ATOM 322 CA LYS A 24 18.600 6.975 0.295 1.00 0.00 C ATOM 323 C LYS A 24 17.412 6.029 0.245 1.00 0.00 C ATOM 324 O LYS A 24 16.596 6.154 -0.644 1.00 0.00 O ATOM 325 CB LYS A 24 18.145 8.388 0.695 1.00 0.00 C ATOM 326 CG LYS A 24 19.359 9.346 0.657 1.00 0.00 C ATOM 327 CD LYS A 24 18.953 10.768 1.115 1.00 0.00 C ATOM 328 CE LYS A 24 18.502 10.786 2.596 1.00 0.00 C ATOM 329 NZ LYS A 24 19.615 10.323 3.474 1.00 0.00 N ATOM 0 H LYS A 24 18.463 7.201 -1.827 1.00 0.00 H new ATOM 0 HA LYS A 24 19.343 6.660 1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.369 8.739 0.015 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.710 8.373 1.694 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.150 8.963 1.302 1.00 0.00 H new ATOM 0 HG3 LYS A 24 19.764 9.387 -0.354 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.795 11.447 0.983 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.144 11.137 0.484 1.00 0.00 H new ATOM 0 HE2 LYS A 24 18.199 11.794 2.880 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.632 10.142 2.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.673 10.935 4.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 19.437 9.343 3.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.512 10.368 2.950 1.00 0.00 H new ATOM 343 N CYS A 25 17.316 5.117 1.177 1.00 0.00 N ATOM 344 CA CYS A 25 16.172 4.170 1.150 1.00 0.00 C ATOM 345 C CYS A 25 14.788 4.807 1.224 1.00 0.00 C ATOM 346 O CYS A 25 14.603 5.929 1.653 1.00 0.00 O ATOM 347 CB CYS A 25 16.357 3.188 2.293 1.00 0.00 C ATOM 348 SG CYS A 25 17.805 2.115 2.199 1.00 0.00 S ATOM 0 H CYS A 25 17.974 4.990 1.946 1.00 0.00 H new ATOM 0 HA CYS A 25 16.190 3.684 0.175 1.00 0.00 H new ATOM 0 HB2 CYS A 25 16.409 3.753 3.224 1.00 0.00 H new ATOM 0 HB3 CYS A 25 15.468 2.559 2.351 1.00 0.00 H new HETATM 353 N NH2 A 26 13.796 4.085 0.791 1.00 0.00 N TER 356 NH2 A 26