USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 204 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 15 LYS NZ :NH3+ -172:sc=-0.00181 (180deg=-0.0762) USER MOD Single : A 17 SER OG : rot 180:sc= 0.00822 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 163:sc= -0.0745 (180deg=-0.384) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0.986 USER MOD Single : A 31 SER OG : rot -61:sc= 0.14 USER MOD Single : A 33 HIS : no HD1:sc=-0.00126 X(o=-0.0013,f=-0.0025) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HE2:sc= 0.128 K(o=0.13,f=-5.2!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -55:sc= 0.78 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 9 2.028 -8.545 -5.418 1.00 0.00 N ATOM 2 CA CYS A 9 1.695 -7.295 -4.705 1.00 0.00 C ATOM 3 C CYS A 9 2.048 -7.394 -3.230 1.00 0.00 C ATOM 4 O CYS A 9 1.920 -8.462 -2.631 1.00 0.00 O ATOM 5 CB CYS A 9 0.211 -6.970 -4.834 1.00 0.00 C ATOM 6 SG CYS A 9 -0.331 -6.465 -6.496 1.00 0.00 S ATOM 0 HA CYS A 9 2.282 -6.500 -5.164 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.364 -7.846 -4.533 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.032 -6.172 -4.132 1.00 0.00 H new ATOM 13 N GLY A 10 2.519 -6.286 -2.670 1.00 0.00 N ATOM 14 CA GLY A 10 2.739 -6.179 -1.239 1.00 0.00 C ATOM 15 C GLY A 10 1.496 -6.483 -0.418 1.00 0.00 C ATOM 16 O GLY A 10 1.146 -7.644 -0.197 1.00 0.00 O ATOM 0 H GLY A 10 2.757 -5.444 -3.194 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.535 -6.864 -0.948 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.084 -5.172 -1.005 1.00 0.00 H new ATOM 20 N GLY A 11 0.831 -5.435 0.040 1.00 0.00 N ATOM 21 CA GLY A 11 -0.384 -5.600 0.813 1.00 0.00 C ATOM 22 C GLY A 11 -0.465 -4.602 1.945 1.00 0.00 C ATOM 23 O GLY A 11 0.430 -3.773 2.105 1.00 0.00 O ATOM 0 H GLY A 11 1.112 -4.466 -0.110 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.249 -5.482 0.161 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.424 -6.612 1.216 1.00 0.00 H new ATOM 27 N ALA A 12 -1.527 -4.678 2.732 1.00 0.00 N ATOM 28 CA ALA A 12 -1.740 -3.731 3.816 1.00 0.00 C ATOM 29 C ALA A 12 -0.698 -3.908 4.914 1.00 0.00 C ATOM 30 O ALA A 12 -0.539 -4.998 5.467 1.00 0.00 O ATOM 31 CB ALA A 12 -3.141 -3.874 4.383 1.00 0.00 C ATOM 0 H ALA A 12 -2.255 -5.386 2.640 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.632 -2.726 3.409 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.281 -3.157 5.192 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.873 -3.682 3.598 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.277 -4.885 4.766 1.00 0.00 H new ATOM 37 N GLY A 13 0.025 -2.837 5.202 1.00 0.00 N ATOM 38 CA GLY A 13 1.019 -2.861 6.252 1.00 0.00 C ATOM 39 C GLY A 13 2.359 -3.369 5.769 1.00 0.00 C ATOM 40 O GLY A 13 3.301 -3.489 6.551 1.00 0.00 O ATOM 0 H GLY A 13 -0.061 -1.942 4.720 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.139 -1.856 6.657 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.667 -3.493 7.067 1.00 0.00 H new ATOM 44 N ALA A 14 2.449 -3.666 4.481 1.00 0.00 N ATOM 45 CA ALA A 14 3.685 -4.166 3.898 1.00 0.00 C ATOM 46 C ALA A 14 4.621 -3.011 3.573 1.00 0.00 C ATOM 47 O ALA A 14 4.167 -1.906 3.279 1.00 0.00 O ATOM 48 CB ALA A 14 3.381 -4.978 2.650 1.00 0.00 C ATOM 0 H ALA A 14 1.679 -3.569 3.819 1.00 0.00 H new ATOM 0 HA ALA A 14 4.180 -4.814 4.621 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.312 -5.348 2.221 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.742 -5.821 2.911 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.871 -4.348 1.921 1.00 0.00 H new ATOM 54 N LYS A 15 5.921 -3.264 3.644 1.00 0.00 N ATOM 55 CA LYS A 15 6.916 -2.235 3.368 1.00 0.00 C ATOM 56 C LYS A 15 7.023 -1.987 1.870 1.00 0.00 C ATOM 57 O LYS A 15 7.068 -2.930 1.077 1.00 0.00 O ATOM 58 CB LYS A 15 8.283 -2.648 3.914 1.00 0.00 C ATOM 59 CG LYS A 15 8.349 -2.746 5.430 1.00 0.00 C ATOM 60 CD LYS A 15 9.697 -3.283 5.880 1.00 0.00 C ATOM 61 CE LYS A 15 9.793 -3.392 7.392 1.00 0.00 C ATOM 62 NZ LYS A 15 9.768 -2.062 8.048 1.00 0.00 N1+ ATOM 0 H LYS A 15 6.312 -4.173 3.890 1.00 0.00 H new ATOM 0 HA LYS A 15 6.598 -1.317 3.862 1.00 0.00 H new ATOM 0 HB2 LYS A 15 8.555 -3.613 3.487 1.00 0.00 H new ATOM 0 HB3 LYS A 15 9.029 -1.929 3.576 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.179 -1.763 5.870 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.554 -3.398 5.791 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.863 -4.264 5.435 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.488 -2.629 5.513 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.966 -3.996 7.765 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.713 -3.911 7.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.971 -2.171 9.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.487 -1.448 7.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.828 -1.633 7.927 1.00 0.00 H new ATOM 76 N CYS A 16 7.084 -0.725 1.488 1.00 0.00 N ATOM 77 CA CYS A 16 7.093 -0.359 0.080 1.00 0.00 C ATOM 78 C CYS A 16 8.007 0.831 -0.173 1.00 0.00 C ATOM 79 O CYS A 16 8.175 1.694 0.688 1.00 0.00 O ATOM 80 CB CYS A 16 5.671 -0.014 -0.360 1.00 0.00 C ATOM 81 SG CYS A 16 4.883 1.275 0.669 1.00 0.00 S ATOM 0 H CYS A 16 7.128 0.065 2.131 1.00 0.00 H new ATOM 0 HA CYS A 16 7.469 -1.205 -0.495 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.691 0.322 -1.397 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.060 -0.916 -0.329 1.00 0.00 H new ATOM 86 N SER A 17 8.617 0.856 -1.346 1.00 0.00 N ATOM 87 CA SER A 17 9.350 2.026 -1.803 1.00 0.00 C ATOM 88 C SER A 17 8.503 2.782 -2.823 1.00 0.00 C ATOM 89 O SER A 17 8.517 4.013 -2.881 1.00 0.00 O ATOM 90 CB SER A 17 10.696 1.610 -2.397 1.00 0.00 C ATOM 91 OG SER A 17 10.553 0.469 -3.227 1.00 0.00 O ATOM 0 H SER A 17 8.619 0.075 -2.003 1.00 0.00 H new ATOM 0 HA SER A 17 9.553 2.686 -0.960 1.00 0.00 H new ATOM 0 HB2 SER A 17 11.113 2.435 -2.975 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.401 1.394 -1.594 1.00 0.00 H new ATOM 0 HG SER A 17 11.426 0.222 -3.597 1.00 0.00 H new ATOM 97 N THR A 18 7.757 2.023 -3.618 1.00 0.00 N ATOM 98 CA THR A 18 6.766 2.578 -4.526 1.00 0.00 C ATOM 99 C THR A 18 5.448 1.845 -4.329 1.00 0.00 C ATOM 100 O THR A 18 5.433 0.717 -3.834 1.00 0.00 O ATOM 101 CB THR A 18 7.197 2.450 -6.003 1.00 0.00 C ATOM 102 OG1 THR A 18 7.670 1.121 -6.265 1.00 0.00 O ATOM 103 CG2 THR A 18 8.278 3.459 -6.352 1.00 0.00 C ATOM 0 H THR A 18 7.824 1.006 -3.649 1.00 0.00 H new ATOM 0 HA THR A 18 6.661 3.639 -4.299 1.00 0.00 H new ATOM 0 HB THR A 18 6.326 2.655 -6.625 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.939 1.049 -7.204 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.560 3.343 -7.399 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.901 4.468 -6.187 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.150 3.291 -5.721 1.00 0.00 H new ATOM 111 N LYS A 19 4.346 2.478 -4.711 1.00 0.00 N ATOM 112 CA LYS A 19 3.031 1.868 -4.556 1.00 0.00 C ATOM 113 C LYS A 19 2.850 0.730 -5.549 1.00 0.00 C ATOM 114 O LYS A 19 1.945 -0.089 -5.405 1.00 0.00 O ATOM 115 CB LYS A 19 1.914 2.903 -4.728 1.00 0.00 C ATOM 116 CG LYS A 19 1.757 3.423 -6.146 1.00 0.00 C ATOM 117 CD LYS A 19 0.640 4.448 -6.232 1.00 0.00 C ATOM 118 CE LYS A 19 0.368 4.867 -7.666 1.00 0.00 C ATOM 119 NZ LYS A 19 -0.067 3.724 -8.510 1.00 0.00 N1+ ATOM 0 H LYS A 19 4.336 3.409 -5.128 1.00 0.00 H new ATOM 0 HA LYS A 19 2.968 1.467 -3.544 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.971 2.459 -4.410 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.110 3.745 -4.064 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.693 3.872 -6.478 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.546 2.593 -6.820 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.269 4.033 -5.796 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.905 5.325 -5.641 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.401 5.639 -7.678 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.269 5.309 -8.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.512 4.083 -9.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.758 3.142 -8.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.753 3.145 -7.984 1.00 0.00 H new ATOM 133 N SER A 20 3.721 0.691 -6.550 1.00 0.00 N ATOM 134 CA SER A 20 3.700 -0.358 -7.559 1.00 0.00 C ATOM 135 C SER A 20 4.050 -1.715 -6.948 1.00 0.00 C ATOM 136 O SER A 20 3.801 -2.762 -7.552 1.00 0.00 O ATOM 137 CB SER A 20 4.685 -0.012 -8.674 1.00 0.00 C ATOM 138 OG SER A 20 4.432 1.286 -9.186 1.00 0.00 O ATOM 0 H SER A 20 4.458 1.383 -6.684 1.00 0.00 H new ATOM 0 HA SER A 20 2.693 -0.426 -7.970 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.705 -0.065 -8.293 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.605 -0.746 -9.476 1.00 0.00 H new ATOM 0 HG SER A 20 5.075 1.488 -9.897 1.00 0.00 H new ATOM 144 N ASP A 21 4.629 -1.687 -5.751 1.00 0.00 N ATOM 145 CA ASP A 21 4.951 -2.909 -5.024 1.00 0.00 C ATOM 146 C ASP A 21 3.673 -3.654 -4.675 1.00 0.00 C ATOM 147 O ASP A 21 3.559 -4.864 -4.872 1.00 0.00 O ATOM 148 CB ASP A 21 5.723 -2.579 -3.742 1.00 0.00 C ATOM 149 CG ASP A 21 6.212 -3.818 -3.015 1.00 0.00 C ATOM 150 OD1 ASP A 21 7.434 -4.073 -3.033 1.00 0.00 O ATOM 151 OD2 ASP A 21 5.386 -4.542 -2.426 1.00 0.00 O1- ATOM 0 H ASP A 21 4.885 -0.828 -5.264 1.00 0.00 H new ATOM 0 HA ASP A 21 5.575 -3.539 -5.658 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.577 -1.948 -3.990 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.082 -2.002 -3.076 1.00 0.00 H new ATOM 156 N CYS A 22 2.701 -2.910 -4.185 1.00 0.00 N ATOM 157 CA CYS A 22 1.442 -3.479 -3.750 1.00 0.00 C ATOM 158 C CYS A 22 0.369 -3.275 -4.817 1.00 0.00 C ATOM 159 O CYS A 22 0.571 -2.524 -5.771 1.00 0.00 O ATOM 160 CB CYS A 22 1.036 -2.838 -2.423 1.00 0.00 C ATOM 161 SG CYS A 22 2.323 -2.950 -1.136 1.00 0.00 S ATOM 0 H CYS A 22 2.762 -1.897 -4.078 1.00 0.00 H new ATOM 0 HA CYS A 22 1.555 -4.553 -3.601 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.795 -1.789 -2.594 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.128 -3.318 -2.060 1.00 0.00 H new ATOM 166 N CYS A 23 -0.757 -3.962 -4.672 1.00 0.00 N ATOM 167 CA CYS A 23 -1.860 -3.817 -5.616 1.00 0.00 C ATOM 168 C CYS A 23 -2.565 -2.489 -5.372 1.00 0.00 C ATOM 169 O CYS A 23 -2.373 -1.866 -4.329 1.00 0.00 O ATOM 170 CB CYS A 23 -2.844 -4.985 -5.486 1.00 0.00 C ATOM 171 SG CYS A 23 -2.357 -6.519 -6.360 1.00 0.00 S ATOM 0 H CYS A 23 -0.931 -4.622 -3.914 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.463 -3.829 -6.631 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.973 -5.214 -4.428 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.815 -4.664 -5.863 1.00 0.00 H new ATOM 176 N SER A 24 -3.382 -2.070 -6.332 1.00 0.00 N ATOM 177 CA SER A 24 -3.903 -0.703 -6.375 1.00 0.00 C ATOM 178 C SER A 24 -4.870 -0.388 -5.231 1.00 0.00 C ATOM 179 O SER A 24 -5.295 0.758 -5.075 1.00 0.00 O ATOM 180 CB SER A 24 -4.578 -0.459 -7.721 1.00 0.00 C ATOM 181 OG SER A 24 -3.681 -0.731 -8.786 1.00 0.00 O ATOM 0 H SER A 24 -3.702 -2.662 -7.099 1.00 0.00 H new ATOM 0 HA SER A 24 -3.054 -0.031 -6.250 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.461 -1.092 -7.811 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.919 0.574 -7.781 1.00 0.00 H new ATOM 0 HG SER A 24 -4.131 -0.571 -9.642 1.00 0.00 H new ATOM 187 N GLY A 25 -5.217 -1.396 -4.442 1.00 0.00 N ATOM 188 CA GLY A 25 -6.016 -1.164 -3.259 1.00 0.00 C ATOM 189 C GLY A 25 -5.166 -0.705 -2.092 1.00 0.00 C ATOM 190 O GLY A 25 -5.662 -0.066 -1.160 1.00 0.00 O ATOM 0 H GLY A 25 -4.959 -2.370 -4.602 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.776 -0.412 -3.474 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.541 -2.080 -2.989 1.00 0.00 H new ATOM 194 N LEU A 26 -3.877 -1.027 -2.150 1.00 0.00 N ATOM 195 CA LEU A 26 -2.940 -0.664 -1.098 1.00 0.00 C ATOM 196 C LEU A 26 -1.922 0.335 -1.644 1.00 0.00 C ATOM 197 O LEU A 26 -1.122 0.002 -2.519 1.00 0.00 O ATOM 198 CB LEU A 26 -2.188 -1.890 -0.544 1.00 0.00 C ATOM 199 CG LEU A 26 -3.025 -3.109 -0.118 1.00 0.00 C ATOM 200 CD1 LEU A 26 -4.230 -2.694 0.705 1.00 0.00 C ATOM 201 CD2 LEU A 26 -3.441 -3.942 -1.320 1.00 0.00 C ATOM 0 H LEU A 26 -3.457 -1.543 -2.923 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.516 -0.223 -0.284 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -1.478 -2.219 -1.303 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.606 -1.565 0.318 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.394 -3.733 0.515 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.799 -3.579 0.989 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.896 -2.174 1.603 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.862 -2.030 0.115 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.031 -4.795 -0.985 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.039 -3.331 -1.997 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.552 -4.298 -1.841 1.00 0.00 H new ATOM 213 N TRP A 27 -1.946 1.551 -1.125 1.00 0.00 N ATOM 214 CA TRP A 27 -1.051 2.601 -1.597 1.00 0.00 C ATOM 215 C TRP A 27 0.110 2.791 -0.636 1.00 0.00 C ATOM 216 O TRP A 27 -0.016 2.522 0.552 1.00 0.00 O ATOM 217 CB TRP A 27 -1.812 3.915 -1.769 1.00 0.00 C ATOM 218 CG TRP A 27 -2.631 3.960 -3.019 1.00 0.00 C ATOM 219 CD1 TRP A 27 -3.598 3.077 -3.401 1.00 0.00 C ATOM 220 CD2 TRP A 27 -2.554 4.945 -4.054 1.00 0.00 C ATOM 221 NE1 TRP A 27 -4.123 3.450 -4.612 1.00 0.00 N ATOM 222 CE2 TRP A 27 -3.501 4.596 -5.034 1.00 0.00 C ATOM 223 CE3 TRP A 27 -1.776 6.088 -4.246 1.00 0.00 C ATOM 224 CZ2 TRP A 27 -3.689 5.350 -6.189 1.00 0.00 C ATOM 225 CZ3 TRP A 27 -1.962 6.836 -5.393 1.00 0.00 C ATOM 226 CH2 TRP A 27 -2.913 6.464 -6.351 1.00 0.00 C ATOM 0 H TRP A 27 -2.575 1.838 -0.376 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.652 2.297 -2.565 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.464 4.065 -0.909 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -1.101 4.741 -1.778 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -3.905 2.211 -2.833 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -4.858 2.954 -5.117 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -1.042 6.383 -3.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -4.421 5.065 -6.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -1.365 7.721 -5.553 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -3.036 7.070 -7.237 1.00 0.00 H new ATOM 237 N CYS A 28 1.234 3.257 -1.154 1.00 0.00 N ATOM 238 CA CYS A 28 2.436 3.405 -0.350 1.00 0.00 C ATOM 239 C CYS A 28 2.430 4.748 0.371 1.00 0.00 C ATOM 240 O CYS A 28 2.118 5.784 -0.225 1.00 0.00 O ATOM 241 CB CYS A 28 3.679 3.284 -1.237 1.00 0.00 C ATOM 242 SG CYS A 28 5.228 3.014 -0.321 1.00 0.00 S ATOM 0 H CYS A 28 1.340 3.540 -2.128 1.00 0.00 H new ATOM 0 HA CYS A 28 2.458 2.611 0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.534 2.459 -1.935 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.776 4.192 -1.832 1.00 0.00 H new ATOM 247 N SER A 29 2.768 4.731 1.653 1.00 0.00 N ATOM 248 CA SER A 29 2.785 5.939 2.468 1.00 0.00 C ATOM 249 C SER A 29 4.077 6.736 2.265 1.00 0.00 C ATOM 250 O SER A 29 4.684 7.211 3.227 1.00 0.00 O ATOM 251 CB SER A 29 2.626 5.558 3.940 1.00 0.00 C ATOM 252 OG SER A 29 3.637 4.644 4.338 1.00 0.00 O ATOM 0 H SER A 29 3.037 3.885 2.156 1.00 0.00 H new ATOM 0 HA SER A 29 1.955 6.575 2.159 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.675 6.454 4.559 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.644 5.113 4.101 1.00 0.00 H new ATOM 0 HG SER A 29 3.517 4.415 5.283 1.00 0.00 H new ATOM 258 N GLY A 30 4.485 6.889 1.011 1.00 0.00 N ATOM 259 CA GLY A 30 5.716 7.592 0.713 1.00 0.00 C ATOM 260 C GLY A 30 6.935 6.818 1.173 1.00 0.00 C ATOM 261 O GLY A 30 7.637 7.243 2.092 1.00 0.00 O ATOM 0 H GLY A 30 3.984 6.538 0.195 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.782 7.769 -0.361 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.702 8.569 1.197 1.00 0.00 H new ATOM 265 N SER A 31 7.170 5.674 0.534 1.00 0.00 N ATOM 266 CA SER A 31 8.296 4.807 0.865 1.00 0.00 C ATOM 267 C SER A 31 8.222 4.362 2.325 1.00 0.00 C ATOM 268 O SER A 31 9.157 4.561 3.105 1.00 0.00 O ATOM 269 CB SER A 31 9.622 5.519 0.573 1.00 0.00 C ATOM 270 OG SER A 31 10.731 4.650 0.750 1.00 0.00 O ATOM 0 H SER A 31 6.586 5.324 -0.226 1.00 0.00 H new ATOM 0 HA SER A 31 8.244 3.916 0.240 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.615 5.898 -0.449 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.726 6.381 1.232 1.00 0.00 H new ATOM 0 HG SER A 31 10.764 4.347 1.682 1.00 0.00 H new ATOM 276 N GLY A 32 7.101 3.755 2.685 1.00 0.00 N ATOM 277 CA GLY A 32 6.904 3.298 4.041 1.00 0.00 C ATOM 278 C GLY A 32 6.126 2.005 4.091 1.00 0.00 C ATOM 279 O GLY A 32 6.709 0.920 4.061 1.00 0.00 O ATOM 0 H GLY A 32 6.320 3.571 2.055 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.872 3.158 4.521 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.374 4.063 4.609 1.00 0.00 H new ATOM 283 N HIS A 33 4.810 2.120 4.156 1.00 0.00 N ATOM 284 CA HIS A 33 3.936 0.958 4.217 1.00 0.00 C ATOM 285 C HIS A 33 2.759 1.140 3.270 1.00 0.00 C ATOM 286 O HIS A 33 2.306 2.262 3.043 1.00 0.00 O ATOM 287 CB HIS A 33 3.409 0.750 5.642 1.00 0.00 C ATOM 288 CG HIS A 33 4.484 0.521 6.657 1.00 0.00 C ATOM 289 ND1 HIS A 33 4.924 1.500 7.521 1.00 0.00 N ATOM 290 CD2 HIS A 33 5.204 -0.584 6.945 1.00 0.00 C ATOM 291 CE1 HIS A 33 5.871 1.004 8.295 1.00 0.00 C ATOM 292 NE2 HIS A 33 6.059 -0.259 7.967 1.00 0.00 N ATOM 0 H HIS A 33 4.319 3.014 4.168 1.00 0.00 H new ATOM 0 HA HIS A 33 4.514 0.083 3.921 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.826 1.623 5.935 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.730 -0.103 5.647 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.122 -1.546 6.460 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.402 1.542 9.066 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.731 -0.891 8.402 1.00 0.00 H new ATOM 301 N CYS A 34 2.280 0.047 2.706 1.00 0.00 N ATOM 302 CA CYS A 34 1.099 0.089 1.861 1.00 0.00 C ATOM 303 C CYS A 34 -0.162 0.066 2.715 1.00 0.00 C ATOM 304 O CYS A 34 -0.426 -0.908 3.414 1.00 0.00 O ATOM 305 CB CYS A 34 1.082 -1.091 0.892 1.00 0.00 C ATOM 306 SG CYS A 34 2.409 -1.081 -0.352 1.00 0.00 S ATOM 0 H CYS A 34 2.689 -0.881 2.817 1.00 0.00 H new ATOM 0 HA CYS A 34 1.129 1.014 1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.150 -2.015 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.121 -1.105 0.377 1.00 0.00 H new ATOM 311 N TYR A 35 -0.931 1.138 2.662 1.00 0.00 N ATOM 312 CA TYR A 35 -2.160 1.230 3.433 1.00 0.00 C ATOM 313 C TYR A 35 -3.361 0.893 2.557 1.00 0.00 C ATOM 314 O TYR A 35 -3.354 1.153 1.351 1.00 0.00 O ATOM 315 CB TYR A 35 -2.314 2.632 4.045 1.00 0.00 C ATOM 316 CG TYR A 35 -2.369 3.758 3.032 1.00 0.00 C ATOM 317 CD1 TYR A 35 -1.212 4.403 2.613 1.00 0.00 C ATOM 318 CD2 TYR A 35 -3.580 4.180 2.497 1.00 0.00 C ATOM 319 CE1 TYR A 35 -1.261 5.432 1.691 1.00 0.00 C ATOM 320 CE2 TYR A 35 -3.636 5.206 1.576 1.00 0.00 C ATOM 321 CZ TYR A 35 -2.476 5.829 1.175 1.00 0.00 C ATOM 322 OH TYR A 35 -2.534 6.854 0.256 1.00 0.00 O ATOM 0 H TYR A 35 -0.727 1.959 2.092 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.111 0.507 4.247 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -3.224 2.655 4.644 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.480 2.812 4.724 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.258 4.095 3.014 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.494 3.696 2.808 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.352 5.922 1.377 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.587 5.519 1.171 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.466 7.006 -0.006 1.00 0.00 H new ATOM 332 N HIS A 36 -4.383 0.306 3.168 1.00 0.00 N ATOM 333 CA HIS A 36 -5.593 -0.087 2.450 1.00 0.00 C ATOM 334 C HIS A 36 -6.448 1.131 2.091 1.00 0.00 C ATOM 335 O HIS A 36 -7.463 1.410 2.727 1.00 0.00 O ATOM 336 CB HIS A 36 -6.405 -1.130 3.255 1.00 0.00 C ATOM 337 CG HIS A 36 -6.872 -0.695 4.621 1.00 0.00 C ATOM 338 ND1 HIS A 36 -7.854 -1.365 5.317 1.00 0.00 N ATOM 339 CD2 HIS A 36 -6.487 0.330 5.421 1.00 0.00 C ATOM 340 CE1 HIS A 36 -8.051 -0.773 6.479 1.00 0.00 C ATOM 341 NE2 HIS A 36 -7.233 0.259 6.570 1.00 0.00 N ATOM 0 H HIS A 36 -4.399 0.090 4.165 1.00 0.00 H new ATOM 0 HA HIS A 36 -5.286 -0.557 1.515 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -7.279 -1.413 2.668 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -5.795 -2.026 3.370 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -8.352 -2.191 4.985 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -5.731 1.068 5.195 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -8.763 -1.081 7.231 1.00 0.00 H new ATOM 350 N ARG A 37 -6.034 1.833 1.042 1.00 0.00 N ATOM 351 CA ARG A 37 -6.698 3.060 0.614 1.00 0.00 C ATOM 352 C ARG A 37 -8.154 2.799 0.255 1.00 0.00 C ATOM 353 O ARG A 37 -9.039 3.579 0.601 1.00 0.00 O ATOM 354 CB ARG A 37 -5.976 3.665 -0.590 1.00 0.00 C ATOM 355 CG ARG A 37 -6.487 5.045 -0.963 1.00 0.00 C ATOM 356 CD ARG A 37 -5.851 5.551 -2.244 1.00 0.00 C ATOM 357 NE ARG A 37 -6.204 6.941 -2.518 1.00 0.00 N ATOM 358 CZ ARG A 37 -6.381 7.440 -3.740 1.00 0.00 C ATOM 359 NH1 ARG A 37 -6.313 6.652 -4.807 1.00 0.00 N1+ ATOM 360 NH2 ARG A 37 -6.643 8.730 -3.892 1.00 0.00 N ATOM 0 H ARG A 37 -5.234 1.570 0.467 1.00 0.00 H new ATOM 0 HA ARG A 37 -6.665 3.763 1.446 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.910 3.726 -0.373 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.089 2.999 -1.446 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.570 5.012 -1.083 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.277 5.742 -0.152 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.767 5.460 -2.171 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.168 4.925 -3.078 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.323 7.569 -1.723 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -6.124 5.656 -4.694 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -6.450 7.043 -5.739 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -6.708 9.337 -3.075 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -6.779 9.116 -4.826 1.00 0.00 H new ATOM 374 N ARG A 38 -8.403 1.688 -0.424 1.00 0.00 N ATOM 375 CA ARG A 38 -9.757 1.344 -0.844 1.00 0.00 C ATOM 376 C ARG A 38 -10.515 0.632 0.274 1.00 0.00 C ATOM 377 O ARG A 38 -11.466 -0.105 0.017 1.00 0.00 O ATOM 378 CB ARG A 38 -9.729 0.470 -2.100 1.00 0.00 C ATOM 379 CG ARG A 38 -9.127 1.164 -3.314 1.00 0.00 C ATOM 380 CD ARG A 38 -9.383 0.374 -4.589 1.00 0.00 C ATOM 381 NE ARG A 38 -10.814 0.226 -4.851 1.00 0.00 N ATOM 382 CZ ARG A 38 -11.330 -0.376 -5.922 1.00 0.00 C ATOM 383 NH1 ARG A 38 -10.540 -0.869 -6.864 1.00 0.00 N1+ ATOM 384 NH2 ARG A 38 -12.646 -0.472 -6.051 1.00 0.00 N ATOM 0 H ARG A 38 -7.690 1.011 -0.696 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.278 2.273 -1.075 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -9.159 -0.435 -1.890 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -10.746 0.158 -2.338 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -9.552 2.163 -3.412 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -8.054 1.287 -3.170 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -8.908 0.877 -5.431 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -8.924 -0.611 -4.506 1.00 0.00 H new ATOM 0 HE ARG A 38 -11.463 0.611 -4.165 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -9.527 -0.790 -6.773 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -10.945 -1.328 -7.680 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -13.258 -0.086 -5.332 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -13.046 -0.932 -6.869 1.00 0.00 H new ATOM 398 N TYR A 39 -10.073 0.858 1.513 1.00 0.00 N ATOM 399 CA TYR A 39 -10.717 0.297 2.700 1.00 0.00 C ATOM 400 C TYR A 39 -10.833 -1.219 2.612 1.00 0.00 C ATOM 401 O TYR A 39 -11.835 -1.806 3.017 1.00 0.00 O ATOM 402 CB TYR A 39 -12.093 0.930 2.918 1.00 0.00 C ATOM 403 CG TYR A 39 -12.027 2.399 3.270 1.00 0.00 C ATOM 404 CD1 TYR A 39 -11.786 2.802 4.576 1.00 0.00 C ATOM 405 CD2 TYR A 39 -12.199 3.382 2.301 1.00 0.00 C ATOM 406 CE1 TYR A 39 -11.721 4.141 4.910 1.00 0.00 C ATOM 407 CE2 TYR A 39 -12.135 4.722 2.628 1.00 0.00 C ATOM 408 CZ TYR A 39 -11.895 5.094 3.932 1.00 0.00 C ATOM 409 OH TYR A 39 -11.832 6.429 4.261 1.00 0.00 O ATOM 0 H TYR A 39 -9.258 1.435 1.720 1.00 0.00 H new ATOM 0 HA TYR A 39 -10.086 0.531 3.558 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -12.689 0.807 2.014 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -12.609 0.395 3.716 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -11.647 2.056 5.344 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -12.385 3.093 1.277 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -11.535 4.438 5.932 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -12.272 5.474 1.865 1.00 0.00 H new ATOM 0 HH TYR A 39 -11.975 6.971 3.457 1.00 0.00 H new ATOM 419 N THR A 40 -9.798 -1.844 2.080 1.00 0.00 N ATOM 420 CA THR A 40 -9.756 -3.287 1.970 1.00 0.00 C ATOM 421 C THR A 40 -8.855 -3.863 3.068 1.00 0.00 C ATOM 422 O THR A 40 -7.918 -4.629 2.763 1.00 0.00 O ATOM 423 CB THR A 40 -9.285 -3.722 0.554 1.00 0.00 C ATOM 424 OG1 THR A 40 -9.140 -5.145 0.479 1.00 0.00 O ATOM 425 CG2 THR A 40 -7.970 -3.050 0.167 1.00 0.00 C ATOM 426 OXT THR A 40 -9.071 -3.507 4.249 1.00 0.00 O ATOM 0 H THR A 40 -8.972 -1.369 1.716 1.00 0.00 H new ATOM 0 HA THR A 40 -10.761 -3.685 2.108 1.00 0.00 H new ATOM 0 HB THR A 40 -10.053 -3.404 -0.151 1.00 0.00 H new ATOM 0 HG1 THR A 40 -8.533 -5.450 1.185 1.00 0.00 H new ATOM 0 HG21 THR A 40 -7.673 -3.379 -0.829 1.00 0.00 H new ATOM 0 HG22 THR A 40 -8.100 -1.968 0.168 1.00 0.00 H new ATOM 0 HG23 THR A 40 -7.197 -3.323 0.885 1.00 0.00 H new TER 434 THR A 40