USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 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+ -154:sc= 0.089 (180deg=-0.0292) USER MOD Single : A 9 GLN : amide:sc= -0.673 K(o=-0.67,f=-0.16) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0164 USER MOD Single : A 16 GLN : amide:sc= -0.0057 X(o=-0.0057,f=-0.48) USER MOD Single : A 20 ASN : amide:sc= -0.908 K(o=-0.91,f=-1.8) USER MOD Single : A 21 THR OG1 : rot -6:sc= 0.602 USER MOD Single : A 29 LYS NZ :NH3+ 155:sc= -0.0137 (180deg=-0.175) USER MOD Single : A 31 SER OG : rot 71:sc= 0.854 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.861 -6.377 -5.029 1.00 0.00 N ATOM 2 CA ASP A 1 -7.546 -7.278 -3.914 1.00 0.00 C ATOM 3 C ASP A 1 -7.060 -6.426 -2.744 1.00 0.00 C ATOM 4 O ASP A 1 -6.989 -5.215 -2.900 1.00 0.00 O ATOM 5 CB ASP A 1 -6.466 -8.280 -4.320 1.00 0.00 C ATOM 6 CG ASP A 1 -5.099 -7.670 -4.098 1.00 0.00 C ATOM 7 OD1 ASP A 1 -4.856 -6.591 -4.683 1.00 0.00 O ATOM 8 OD2 ASP A 1 -4.387 -8.202 -3.229 1.00 0.00 O ATOM 0 H1 ASP A 1 -8.573 -6.821 -5.643 1.00 0.00 H new ATOM 0 H2 ASP A 1 -8.235 -5.481 -4.656 1.00 0.00 H new ATOM 0 H3 ASP A 1 -6.998 -6.190 -5.578 1.00 0.00 H new ATOM 0 HA ASP A 1 -8.434 -7.843 -3.630 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.566 -9.195 -3.736 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -6.587 -8.556 -5.368 1.00 0.00 H new ATOM 15 N ILE A 2 -6.702 -7.023 -1.611 1.00 0.00 N ATOM 16 CA ILE A 2 -6.222 -6.312 -0.433 1.00 0.00 C ATOM 17 C ILE A 2 -4.961 -5.494 -0.730 1.00 0.00 C ATOM 18 O ILE A 2 -4.837 -4.385 -0.223 1.00 0.00 O ATOM 19 CB ILE A 2 -6.020 -7.331 0.702 1.00 0.00 C ATOM 20 CG1 ILE A 2 -6.088 -6.854 2.145 1.00 0.00 C ATOM 21 CG2 ILE A 2 -4.755 -8.185 0.581 1.00 0.00 C ATOM 22 CD1 ILE A 2 -5.395 -5.543 2.438 1.00 0.00 C ATOM 0 H ILE A 2 -6.739 -8.034 -1.485 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.965 -5.579 -0.118 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.924 -7.912 0.519 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -7.136 -6.760 2.428 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.653 -7.624 2.783 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.698 -8.873 1.425 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -4.787 -8.753 -0.349 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.878 -7.538 0.581 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.507 -5.300 3.495 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.336 -5.629 2.196 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.842 -4.753 1.835 1.00 0.00 H new ATOM 34 N CYS A 3 -4.034 -5.962 -1.571 1.00 0.00 N ATOM 35 CA CYS A 3 -2.941 -5.100 -2.011 1.00 0.00 C ATOM 36 C CYS A 3 -3.535 -3.828 -2.591 1.00 0.00 C ATOM 37 O CYS A 3 -3.146 -2.723 -2.222 1.00 0.00 O ATOM 38 CB CYS A 3 -2.096 -5.760 -3.106 1.00 0.00 C ATOM 39 SG CYS A 3 -0.538 -6.490 -2.628 1.00 0.00 S ATOM 0 H CYS A 3 -4.019 -6.908 -1.951 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.303 -4.901 -1.150 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.701 -6.537 -3.573 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.894 -5.010 -3.871 1.00 0.00 H new ATOM 44 N ASP A 4 -4.502 -3.985 -3.495 1.00 0.00 N ATOM 45 CA ASP A 4 -5.126 -2.840 -4.136 1.00 0.00 C ATOM 46 C ASP A 4 -5.853 -1.975 -3.108 1.00 0.00 C ATOM 47 O ASP A 4 -5.820 -0.754 -3.194 1.00 0.00 O ATOM 48 CB ASP A 4 -6.070 -3.268 -5.258 1.00 0.00 C ATOM 49 CG ASP A 4 -6.525 -2.043 -6.014 1.00 0.00 C ATOM 50 OD1 ASP A 4 -5.665 -1.449 -6.692 1.00 0.00 O ATOM 51 OD2 ASP A 4 -7.734 -1.745 -5.941 1.00 0.00 O ATOM 0 H ASP A 4 -4.865 -4.890 -3.795 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.335 -2.242 -4.588 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.564 -3.960 -5.932 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.930 -3.796 -4.845 1.00 0.00 H new ATOM 56 N ILE A 5 -6.487 -2.595 -2.113 1.00 0.00 N ATOM 57 CA ILE A 5 -7.105 -1.881 -1.005 1.00 0.00 C ATOM 58 C ILE A 5 -6.058 -1.003 -0.323 1.00 0.00 C ATOM 59 O ILE A 5 -6.261 0.197 -0.180 1.00 0.00 O ATOM 60 CB ILE A 5 -7.750 -2.843 0.009 1.00 0.00 C ATOM 61 CG1 ILE A 5 -8.875 -3.645 -0.647 1.00 0.00 C ATOM 62 CG2 ILE A 5 -8.303 -2.103 1.225 1.00 0.00 C ATOM 63 CD1 ILE A 5 -9.658 -4.526 0.321 1.00 0.00 C ATOM 0 H ILE A 5 -6.585 -3.609 -2.056 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.904 -1.256 -1.403 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.965 -3.520 0.346 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.565 -2.954 -1.131 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.450 -4.273 -1.430 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.749 -2.819 1.915 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.494 -1.572 1.726 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -9.061 -1.389 0.903 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.437 -5.061 -0.223 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.983 -5.243 0.787 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.115 -3.904 1.091 1.00 0.00 H new ATOM 75 N ALA A 6 -4.963 -1.602 0.135 1.00 0.00 N ATOM 76 CA ALA A 6 -3.903 -0.938 0.872 1.00 0.00 C ATOM 77 C ALA A 6 -3.317 0.196 0.043 1.00 0.00 C ATOM 78 O ALA A 6 -3.052 1.276 0.568 1.00 0.00 O ATOM 79 CB ALA A 6 -2.834 -1.980 1.212 1.00 0.00 C ATOM 0 H ALA A 6 -4.787 -2.597 -0.004 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.294 -0.503 1.792 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.025 -1.504 1.767 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.276 -2.769 1.820 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.439 -2.409 0.291 1.00 0.00 H new ATOM 85 N ILE A 7 -3.140 -0.041 -1.254 1.00 0.00 N ATOM 86 CA ILE A 7 -2.703 0.958 -2.209 1.00 0.00 C ATOM 87 C ILE A 7 -3.723 2.095 -2.278 1.00 0.00 C ATOM 88 O ILE A 7 -3.359 3.264 -2.159 1.00 0.00 O ATOM 89 CB ILE A 7 -2.401 0.280 -3.556 1.00 0.00 C ATOM 90 CG1 ILE A 7 -1.140 -0.592 -3.403 1.00 0.00 C ATOM 91 CG2 ILE A 7 -2.172 1.322 -4.652 1.00 0.00 C ATOM 92 CD1 ILE A 7 -0.995 -1.612 -4.533 1.00 0.00 C ATOM 0 H ILE A 7 -3.302 -0.956 -1.674 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.770 1.425 -1.892 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.254 -0.335 -3.842 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.259 0.049 -3.381 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.177 -1.115 -2.448 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.960 0.818 -5.595 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.065 1.937 -4.762 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.327 1.955 -4.381 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.091 -2.201 -4.378 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.862 -2.273 -4.540 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.929 -1.090 -5.488 1.00 0.00 H new ATOM 104 N ALA A 8 -5.006 1.775 -2.423 1.00 0.00 N ATOM 105 CA ALA A 8 -6.071 2.760 -2.501 1.00 0.00 C ATOM 106 C ALA A 8 -6.170 3.546 -1.192 1.00 0.00 C ATOM 107 O ALA A 8 -6.455 4.741 -1.197 1.00 0.00 O ATOM 108 CB ALA A 8 -7.382 2.047 -2.837 1.00 0.00 C ATOM 0 H ALA A 8 -5.335 0.812 -2.490 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.855 3.481 -3.290 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.188 2.778 -2.898 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.283 1.535 -3.794 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.610 1.319 -2.058 1.00 0.00 H new ATOM 114 N GLN A 9 -5.933 2.882 -0.064 1.00 0.00 N ATOM 115 CA GLN A 9 -5.884 3.464 1.271 1.00 0.00 C ATOM 116 C GLN A 9 -4.531 4.141 1.536 1.00 0.00 C ATOM 117 O GLN A 9 -4.362 4.767 2.581 1.00 0.00 O ATOM 118 CB GLN A 9 -6.146 2.350 2.300 1.00 0.00 C ATOM 119 CG GLN A 9 -7.641 2.015 2.425 1.00 0.00 C ATOM 120 CD GLN A 9 -7.942 1.203 3.685 1.00 0.00 C ATOM 121 OE1 GLN A 9 -7.553 1.588 4.786 1.00 0.00 O ATOM 122 NE2 GLN A 9 -8.631 0.079 3.545 1.00 0.00 N ATOM 0 H GLN A 9 -5.762 1.876 -0.057 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.649 4.235 1.356 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.598 1.454 2.010 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.762 2.658 3.272 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.219 2.939 2.442 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.962 1.454 1.547 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -8.942 -0.217 2.620 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -8.851 -0.490 4.363 1.00 0.00 H new ATOM 131 N CYS A 10 -3.587 4.003 0.603 1.00 0.00 N ATOM 132 CA CYS A 10 -2.149 4.207 0.711 1.00 0.00 C ATOM 133 C CYS A 10 -1.705 4.141 2.165 1.00 0.00 C ATOM 134 O CYS A 10 -1.352 5.144 2.776 1.00 0.00 O ATOM 135 CB CYS A 10 -1.652 5.493 0.065 1.00 0.00 C ATOM 136 SG CYS A 10 -2.631 6.997 0.149 1.00 0.00 S ATOM 0 H CYS A 10 -3.842 3.716 -0.342 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.694 3.392 0.148 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.680 5.718 0.504 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.484 5.278 -0.990 1.00 0.00 H new ATOM 141 N SER A 11 -1.740 2.938 2.721 1.00 0.00 N ATOM 142 CA SER A 11 -1.383 2.640 4.096 1.00 0.00 C ATOM 143 C SER A 11 -0.467 1.425 4.066 1.00 0.00 C ATOM 144 O SER A 11 -0.871 0.362 3.599 1.00 0.00 O ATOM 145 CB SER A 11 -2.654 2.380 4.915 1.00 0.00 C ATOM 146 OG SER A 11 -2.352 2.070 6.267 1.00 0.00 O ATOM 0 H SER A 11 -2.031 2.110 2.202 1.00 0.00 H new ATOM 0 HA SER A 11 -0.866 3.474 4.570 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.297 3.259 4.878 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.213 1.557 4.469 1.00 0.00 H new ATOM 0 HG SER A 11 -3.184 1.912 6.760 1.00 0.00 H new ATOM 152 N LEU A 12 0.762 1.586 4.553 1.00 0.00 N ATOM 153 CA LEU A 12 1.723 0.498 4.586 1.00 0.00 C ATOM 154 C LEU A 12 1.230 -0.607 5.509 1.00 0.00 C ATOM 155 O LEU A 12 1.370 -1.782 5.193 1.00 0.00 O ATOM 156 CB LEU A 12 3.096 1.000 5.032 1.00 0.00 C ATOM 157 CG LEU A 12 3.721 2.039 4.087 1.00 0.00 C ATOM 158 CD1 LEU A 12 5.120 2.340 4.607 1.00 0.00 C ATOM 159 CD2 LEU A 12 3.911 1.541 2.657 1.00 0.00 C ATOM 0 H LEU A 12 1.112 2.466 4.931 1.00 0.00 H new ATOM 0 HA LEU A 12 1.824 0.094 3.579 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.006 1.437 6.027 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.772 0.149 5.118 1.00 0.00 H new ATOM 0 HG LEU A 12 3.045 2.894 4.067 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.598 3.076 3.960 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.054 2.736 5.621 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.711 1.424 4.613 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.357 2.331 2.053 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.568 0.671 2.659 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.944 1.264 2.237 1.00 0.00 H new ATOM 171 N THR A 13 0.627 -0.254 6.639 1.00 0.00 N ATOM 172 CA THR A 13 0.200 -1.255 7.600 1.00 0.00 C ATOM 173 C THR A 13 -0.713 -2.296 6.950 1.00 0.00 C ATOM 174 O THR A 13 -0.542 -3.496 7.159 1.00 0.00 O ATOM 175 CB THR A 13 -0.451 -0.545 8.788 1.00 0.00 C ATOM 176 OG1 THR A 13 0.371 0.539 9.189 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.631 -1.496 9.969 1.00 0.00 C ATOM 0 H THR A 13 0.426 0.709 6.907 1.00 0.00 H new ATOM 0 HA THR A 13 1.061 -1.814 7.967 1.00 0.00 H new ATOM 0 HB THR A 13 -1.433 -0.188 8.479 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.042 0.999 9.949 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.096 -0.963 10.798 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.267 -2.329 9.671 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.342 -1.876 10.282 1.00 0.00 H new ATOM 185 N LEU A 14 -1.656 -1.860 6.122 1.00 0.00 N ATOM 186 CA LEU A 14 -2.579 -2.747 5.475 1.00 0.00 C ATOM 187 C LEU A 14 -1.868 -3.658 4.461 1.00 0.00 C ATOM 188 O LEU A 14 -2.341 -4.755 4.179 1.00 0.00 O ATOM 189 CB LEU A 14 -3.686 -1.875 4.867 1.00 0.00 C ATOM 190 CG LEU A 14 -4.979 -2.664 4.840 1.00 0.00 C ATOM 191 CD1 LEU A 14 -5.706 -2.502 6.166 1.00 0.00 C ATOM 192 CD2 LEU A 14 -5.898 -2.226 3.699 1.00 0.00 C ATOM 0 H LEU A 14 -1.791 -0.876 5.889 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.029 -3.443 6.183 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.813 -0.965 5.453 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.411 -1.568 3.858 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.721 -3.710 4.676 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.636 -3.071 6.143 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.075 -2.871 6.974 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.929 -1.448 6.332 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.812 -2.819 3.720 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.147 -1.171 3.817 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.391 -2.375 2.746 1.00 0.00 H new ATOM 204 N CYS A 15 -0.705 -3.253 3.938 1.00 0.00 N ATOM 205 CA CYS A 15 0.071 -4.094 3.024 1.00 0.00 C ATOM 206 C CYS A 15 0.423 -5.424 3.669 1.00 0.00 C ATOM 207 O CYS A 15 0.590 -6.420 2.970 1.00 0.00 O ATOM 208 CB CYS A 15 1.388 -3.444 2.588 1.00 0.00 C ATOM 209 SG CYS A 15 1.274 -1.999 1.526 1.00 0.00 S ATOM 0 H CYS A 15 -0.281 -2.346 4.134 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.569 -4.234 2.153 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.940 -3.162 3.485 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.983 -4.198 2.072 1.00 0.00 H new ATOM 214 N GLN A 16 0.569 -5.441 4.993 1.00 0.00 N ATOM 215 CA GLN A 16 0.903 -6.640 5.742 1.00 0.00 C ATOM 216 C GLN A 16 -0.078 -7.780 5.457 1.00 0.00 C ATOM 217 O GLN A 16 0.306 -8.946 5.540 1.00 0.00 O ATOM 218 CB GLN A 16 0.897 -6.307 7.230 1.00 0.00 C ATOM 219 CG GLN A 16 1.911 -5.214 7.607 1.00 0.00 C ATOM 220 CD GLN A 16 3.269 -5.809 7.940 1.00 0.00 C ATOM 221 OE1 GLN A 16 4.208 -5.756 7.156 1.00 0.00 O ATOM 222 NE2 GLN A 16 3.395 -6.369 9.133 1.00 0.00 N ATOM 0 H GLN A 16 0.457 -4.612 5.577 1.00 0.00 H new ATOM 0 HA GLN A 16 1.892 -6.978 5.432 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.102 -5.983 7.520 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.117 -7.210 7.799 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.013 -4.510 6.781 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.539 -4.650 8.463 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.598 -6.401 9.768 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.289 -6.769 9.417 1.00 0.00 H new ATOM 231 N ASP A 17 -1.330 -7.463 5.123 1.00 0.00 N ATOM 232 CA ASP A 17 -2.315 -8.489 4.815 1.00 0.00 C ATOM 233 C ASP A 17 -2.009 -9.080 3.450 1.00 0.00 C ATOM 234 O ASP A 17 -2.321 -10.246 3.195 1.00 0.00 O ATOM 235 CB ASP A 17 -3.724 -7.892 4.705 1.00 0.00 C ATOM 236 CG ASP A 17 -4.432 -7.691 6.024 1.00 0.00 C ATOM 237 OD1 ASP A 17 -3.791 -7.820 7.085 1.00 0.00 O ATOM 238 OD2 ASP A 17 -5.665 -7.503 5.985 1.00 0.00 O ATOM 0 H ASP A 17 -1.680 -6.507 5.060 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.273 -9.230 5.613 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.657 -6.931 4.194 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.332 -8.545 4.078 1.00 0.00 H new ATOM 243 N CYS A 18 -1.517 -8.252 2.530 1.00 0.00 N ATOM 244 CA CYS A 18 -1.353 -8.672 1.158 1.00 0.00 C ATOM 245 C CYS A 18 -0.163 -9.612 1.048 1.00 0.00 C ATOM 246 O CYS A 18 0.877 -9.369 1.658 1.00 0.00 O ATOM 247 CB CYS A 18 -1.112 -7.503 0.210 1.00 0.00 C ATOM 248 SG CYS A 18 -1.051 -8.135 -1.482 1.00 0.00 S ATOM 0 H CYS A 18 -1.229 -7.292 2.718 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.282 -9.165 0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.908 -6.765 0.310 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.178 -7.000 0.460 1.00 0.00 H new ATOM 253 N GLU A 19 -0.308 -10.633 0.207 1.00 0.00 N ATOM 254 CA GLU A 19 0.728 -11.542 -0.241 1.00 0.00 C ATOM 255 C GLU A 19 2.066 -10.811 -0.348 1.00 0.00 C ATOM 256 O GLU A 19 2.994 -11.093 0.410 1.00 0.00 O ATOM 257 CB GLU A 19 0.246 -12.093 -1.587 1.00 0.00 C ATOM 258 CG GLU A 19 1.285 -12.748 -2.495 1.00 0.00 C ATOM 259 CD GLU A 19 1.720 -14.096 -1.990 1.00 0.00 C ATOM 260 OE1 GLU A 19 0.874 -15.012 -1.996 1.00 0.00 O ATOM 261 OE2 GLU A 19 2.911 -14.231 -1.644 1.00 0.00 O ATOM 0 H GLU A 19 -1.215 -10.857 -0.203 1.00 0.00 H new ATOM 0 HA GLU A 19 0.897 -12.360 0.460 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.537 -12.825 -1.390 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.215 -11.274 -2.140 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.871 -12.855 -3.498 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.155 -12.096 -2.577 1.00 0.00 H new ATOM 268 N ASN A 20 2.185 -9.870 -1.280 1.00 0.00 N ATOM 269 CA ASN A 20 3.445 -9.244 -1.591 1.00 0.00 C ATOM 270 C ASN A 20 3.571 -7.914 -0.861 1.00 0.00 C ATOM 271 O ASN A 20 3.783 -6.867 -1.465 1.00 0.00 O ATOM 272 CB ASN A 20 3.651 -9.198 -3.103 1.00 0.00 C ATOM 273 CG ASN A 20 2.604 -8.469 -3.937 1.00 0.00 C ATOM 274 OD1 ASN A 20 2.109 -7.412 -3.578 1.00 0.00 O ATOM 275 ND2 ASN A 20 2.273 -9.031 -5.091 1.00 0.00 N ATOM 0 H ASN A 20 1.402 -9.526 -1.837 1.00 0.00 H new ATOM 0 HA ASN A 20 4.278 -9.839 -1.217 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.618 -8.733 -3.296 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.713 -10.224 -3.465 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.591 -8.580 -5.701 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.700 -9.914 -5.369 1.00 0.00 H new ATOM 282 N THR A 21 3.522 -7.978 0.469 1.00 0.00 N ATOM 283 CA THR A 21 3.682 -6.844 1.362 1.00 0.00 C ATOM 284 C THR A 21 4.666 -5.780 0.841 1.00 0.00 C ATOM 285 O THR A 21 4.209 -4.680 0.561 1.00 0.00 O ATOM 286 CB THR A 21 3.975 -7.369 2.768 1.00 0.00 C ATOM 287 OG1 THR A 21 2.993 -8.334 3.111 1.00 0.00 O ATOM 288 CG2 THR A 21 4.032 -6.285 3.847 1.00 0.00 C ATOM 0 H THR A 21 3.364 -8.854 0.966 1.00 0.00 H new ATOM 0 HA THR A 21 2.749 -6.283 1.406 1.00 0.00 H new ATOM 0 HB THR A 21 4.973 -7.807 2.736 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.305 -8.363 2.414 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.244 -6.744 4.813 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.819 -5.571 3.604 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.074 -5.768 3.894 1.00 0.00 H new ATOM 296 N PRO A 22 5.960 -6.054 0.611 1.00 0.00 N ATOM 297 CA PRO A 22 6.896 -5.035 0.144 1.00 0.00 C ATOM 298 C PRO A 22 6.546 -4.449 -1.226 1.00 0.00 C ATOM 299 O PRO A 22 6.813 -3.271 -1.463 1.00 0.00 O ATOM 300 CB PRO A 22 8.266 -5.721 0.118 1.00 0.00 C ATOM 301 CG PRO A 22 7.911 -7.194 -0.065 1.00 0.00 C ATOM 302 CD PRO A 22 6.647 -7.323 0.776 1.00 0.00 C ATOM 0 HA PRO A 22 6.868 -4.174 0.812 1.00 0.00 H new ATOM 0 HB2 PRO A 22 8.887 -5.351 -0.698 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.820 -5.551 1.041 1.00 0.00 H new ATOM 0 HG2 PRO A 22 7.732 -7.444 -1.111 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.705 -7.852 0.288 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.029 -8.154 0.436 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.886 -7.510 1.823 1.00 0.00 H new ATOM 310 N ILE A 23 5.980 -5.229 -2.146 1.00 0.00 N ATOM 311 CA ILE A 23 5.509 -4.682 -3.415 1.00 0.00 C ATOM 312 C ILE A 23 4.405 -3.674 -3.123 1.00 0.00 C ATOM 313 O ILE A 23 4.379 -2.584 -3.692 1.00 0.00 O ATOM 314 CB ILE A 23 5.013 -5.804 -4.328 1.00 0.00 C ATOM 315 CG1 ILE A 23 6.201 -6.494 -4.999 1.00 0.00 C ATOM 316 CG2 ILE A 23 3.955 -5.368 -5.350 1.00 0.00 C ATOM 317 CD1 ILE A 23 6.657 -5.809 -6.287 1.00 0.00 C ATOM 0 H ILE A 23 5.838 -6.233 -2.037 1.00 0.00 H new ATOM 0 HA ILE A 23 6.325 -4.181 -3.936 1.00 0.00 H new ATOM 0 HB ILE A 23 4.494 -6.518 -3.688 1.00 0.00 H new ATOM 0 HG12 ILE A 23 7.036 -6.525 -4.299 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.933 -7.527 -5.222 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.659 -6.225 -5.956 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.083 -4.976 -4.826 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.370 -4.593 -5.995 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.503 -6.352 -6.708 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.837 -5.801 -7.005 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.957 -4.784 -6.068 1.00 0.00 H new ATOM 329 N CYS A 24 3.482 -4.041 -2.237 1.00 0.00 N ATOM 330 CA CYS A 24 2.415 -3.135 -1.850 1.00 0.00 C ATOM 331 C CYS A 24 3.000 -1.891 -1.207 1.00 0.00 C ATOM 332 O CYS A 24 2.615 -0.788 -1.562 1.00 0.00 O ATOM 333 CB CYS A 24 1.397 -3.825 -0.957 1.00 0.00 C ATOM 334 SG CYS A 24 0.237 -2.717 -0.134 1.00 0.00 S ATOM 0 H CYS A 24 3.455 -4.952 -1.780 1.00 0.00 H new ATOM 0 HA CYS A 24 1.874 -2.825 -2.744 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.832 -4.538 -1.558 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.930 -4.399 -0.199 1.00 0.00 H new ATOM 339 N GLU A 25 3.970 -2.044 -0.312 1.00 0.00 N ATOM 340 CA GLU A 25 4.649 -0.939 0.336 1.00 0.00 C ATOM 341 C GLU A 25 5.256 0.012 -0.699 1.00 0.00 C ATOM 342 O GLU A 25 5.182 1.239 -0.570 1.00 0.00 O ATOM 343 CB GLU A 25 5.713 -1.528 1.267 1.00 0.00 C ATOM 344 CG GLU A 25 5.114 -2.151 2.533 1.00 0.00 C ATOM 345 CD GLU A 25 6.226 -2.577 3.457 1.00 0.00 C ATOM 346 OE1 GLU A 25 6.751 -3.691 3.261 1.00 0.00 O ATOM 347 OE2 GLU A 25 6.629 -1.761 4.306 1.00 0.00 O ATOM 0 H GLU A 25 4.309 -2.959 -0.014 1.00 0.00 H new ATOM 0 HA GLU A 25 3.945 -0.345 0.918 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.281 -2.286 0.728 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.416 -0.744 1.550 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.466 -1.432 3.034 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.495 -3.009 2.271 1.00 0.00 H new ATOM 354 N LEU A 26 5.874 -0.560 -1.730 1.00 0.00 N ATOM 355 CA LEU A 26 6.458 0.190 -2.825 1.00 0.00 C ATOM 356 C LEU A 26 5.365 0.961 -3.565 1.00 0.00 C ATOM 357 O LEU A 26 5.469 2.176 -3.746 1.00 0.00 O ATOM 358 CB LEU A 26 7.218 -0.790 -3.735 1.00 0.00 C ATOM 359 CG LEU A 26 8.104 -0.101 -4.784 1.00 0.00 C ATOM 360 CD1 LEU A 26 9.305 -1.001 -5.089 1.00 0.00 C ATOM 361 CD2 LEU A 26 7.338 0.162 -6.088 1.00 0.00 C ATOM 0 H LEU A 26 5.981 -1.570 -1.824 1.00 0.00 H new ATOM 0 HA LEU A 26 7.169 0.931 -2.460 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.840 -1.438 -3.117 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.498 -1.431 -4.245 1.00 0.00 H new ATOM 0 HG LEU A 26 8.427 0.858 -4.378 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.940 -0.520 -5.833 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.877 -1.166 -4.176 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.954 -1.958 -5.475 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.998 0.650 -6.805 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.989 -0.784 -6.502 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.483 0.807 -5.884 1.00 0.00 H new ATOM 373 N ALA A 27 4.321 0.257 -3.998 1.00 0.00 N ATOM 374 CA ALA A 27 3.195 0.826 -4.722 1.00 0.00 C ATOM 375 C ALA A 27 2.526 1.934 -3.907 1.00 0.00 C ATOM 376 O ALA A 27 2.172 2.979 -4.446 1.00 0.00 O ATOM 377 CB ALA A 27 2.203 -0.285 -5.071 1.00 0.00 C ATOM 0 H ALA A 27 4.236 -0.749 -3.850 1.00 0.00 H new ATOM 0 HA ALA A 27 3.554 1.279 -5.646 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.358 0.139 -5.614 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.697 -1.031 -5.694 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.846 -0.755 -4.155 1.00 0.00 H new ATOM 383 N VAL A 28 2.374 1.724 -2.603 1.00 0.00 N ATOM 384 CA VAL A 28 1.829 2.688 -1.668 1.00 0.00 C ATOM 385 C VAL A 28 2.685 3.955 -1.713 1.00 0.00 C ATOM 386 O VAL A 28 2.140 5.036 -1.936 1.00 0.00 O ATOM 387 CB VAL A 28 1.703 2.064 -0.270 1.00 0.00 C ATOM 388 CG1 VAL A 28 1.560 3.114 0.830 1.00 0.00 C ATOM 389 CG2 VAL A 28 0.498 1.128 -0.169 1.00 0.00 C ATOM 0 H VAL A 28 2.638 0.845 -2.158 1.00 0.00 H new ATOM 0 HA VAL A 28 0.816 2.977 -1.948 1.00 0.00 H new ATOM 0 HB VAL A 28 2.629 1.507 -0.127 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.475 2.618 1.797 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.436 3.762 0.830 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.667 3.712 0.649 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.446 0.708 0.836 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.415 1.686 -0.376 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.602 0.321 -0.894 1.00 0.00 H new ATOM 399 N LYS A 29 4.011 3.850 -1.548 1.00 0.00 N ATOM 400 CA LYS A 29 4.875 5.010 -1.761 1.00 0.00 C ATOM 401 C LYS A 29 4.658 5.639 -3.144 1.00 0.00 C ATOM 402 O LYS A 29 4.653 6.857 -3.299 1.00 0.00 O ATOM 403 CB LYS A 29 6.354 4.611 -1.596 1.00 0.00 C ATOM 404 CG LYS A 29 7.088 5.517 -0.607 1.00 0.00 C ATOM 405 CD LYS A 29 8.531 5.798 -1.047 1.00 0.00 C ATOM 406 CE LYS A 29 9.448 5.604 0.157 1.00 0.00 C ATOM 407 NZ LYS A 29 9.568 4.172 0.487 1.00 0.00 N ATOM 0 H LYS A 29 4.495 2.995 -1.275 1.00 0.00 H new ATOM 0 HA LYS A 29 4.611 5.754 -1.010 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.414 3.578 -1.254 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.851 4.655 -2.565 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.549 6.459 -0.509 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.094 5.049 0.378 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.819 5.126 -1.855 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.619 6.814 -1.431 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.433 6.018 -0.058 1.00 0.00 H new ATOM 0 HE3 LYS A 29 9.053 6.149 1.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.465 4.005 0.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.775 3.889 1.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.548 3.611 -0.389 1.00 0.00 H new ATOM 421 N GLY A 30 4.517 4.802 -4.169 1.00 0.00 N ATOM 422 CA GLY A 30 4.232 5.257 -5.519 1.00 0.00 C ATOM 423 C GLY A 30 2.941 6.076 -5.568 1.00 0.00 C ATOM 424 O GLY A 30 2.832 7.033 -6.333 1.00 0.00 O ATOM 0 H GLY A 30 4.598 3.789 -4.082 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.063 5.861 -5.885 1.00 0.00 H new ATOM 0 HA3 GLY A 30 4.146 4.398 -6.184 1.00 0.00 H new ATOM 428 N SER A 31 1.941 5.688 -4.781 1.00 0.00 N ATOM 429 CA SER A 31 0.605 6.250 -4.830 1.00 0.00 C ATOM 430 C SER A 31 0.475 7.527 -4.009 1.00 0.00 C ATOM 431 O SER A 31 -0.285 8.409 -4.404 1.00 0.00 O ATOM 432 CB SER A 31 -0.399 5.210 -4.335 1.00 0.00 C ATOM 433 OG SER A 31 -0.333 4.072 -5.174 1.00 0.00 O ATOM 0 H SER A 31 2.045 4.957 -4.077 1.00 0.00 H new ATOM 0 HA SER A 31 0.398 6.516 -5.867 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.176 4.932 -3.305 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.407 5.626 -4.342 1.00 0.00 H new ATOM 0 HG SER A 31 0.509 3.597 -5.015 1.00 0.00 H new ATOM 439 N CYS A 32 1.128 7.621 -2.852 1.00 0.00 N ATOM 440 CA CYS A 32 0.918 8.742 -1.935 1.00 0.00 C ATOM 441 C CYS A 32 2.245 9.122 -1.299 1.00 0.00 C ATOM 442 O CYS A 32 3.087 8.246 -1.091 1.00 0.00 O ATOM 443 CB CYS A 32 -0.076 8.355 -0.840 1.00 0.00 C ATOM 444 SG CYS A 32 -1.765 8.074 -1.409 1.00 0.00 S ATOM 0 H CYS A 32 1.808 6.934 -2.526 1.00 0.00 H new ATOM 0 HA CYS A 32 0.515 9.587 -2.493 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.281 7.450 -0.349 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.089 9.143 -0.087 1.00 0.00 H new ATOM 449 N PRO A 33 2.440 10.409 -0.984 1.00 0.00 N ATOM 450 CA PRO A 33 3.706 10.901 -0.486 1.00 0.00 C ATOM 451 C PRO A 33 4.012 10.305 0.890 1.00 0.00 C ATOM 452 O PRO A 33 3.184 10.416 1.793 1.00 0.00 O ATOM 453 CB PRO A 33 3.552 12.426 -0.418 1.00 0.00 C ATOM 454 CG PRO A 33 2.047 12.629 -0.258 1.00 0.00 C ATOM 455 CD PRO A 33 1.478 11.495 -1.107 1.00 0.00 C ATOM 0 HA PRO A 33 4.539 10.617 -1.129 1.00 0.00 H new ATOM 0 HB2 PRO A 33 4.105 12.848 0.422 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.928 12.907 -1.321 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.734 12.555 0.784 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.727 13.607 -0.618 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.494 11.192 -0.751 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.360 11.802 -2.146 1.00 0.00 H new ATOM 463 N PRO A 34 5.195 9.710 1.095 1.00 0.00 N ATOM 464 CA PRO A 34 5.671 9.421 2.432 1.00 0.00 C ATOM 465 C PRO A 34 6.060 10.756 3.089 1.00 0.00 C ATOM 466 O PRO A 34 6.512 11.673 2.394 1.00 0.00 O ATOM 467 CB PRO A 34 6.881 8.505 2.228 1.00 0.00 C ATOM 468 CG PRO A 34 7.448 8.967 0.888 1.00 0.00 C ATOM 469 CD PRO A 34 6.219 9.427 0.103 1.00 0.00 C ATOM 0 HA PRO A 34 4.937 8.939 3.078 1.00 0.00 H new ATOM 0 HB2 PRO A 34 7.609 8.614 3.032 1.00 0.00 H new ATOM 0 HB3 PRO A 34 6.591 7.455 2.202 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.165 9.777 1.017 1.00 0.00 H new ATOM 0 HG3 PRO A 34 7.969 8.158 0.375 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.444 10.313 -0.490 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.887 8.655 -0.591 1.00 0.00 H new ATOM 477 N PRO A 35 5.946 10.909 4.414 1.00 0.00 N ATOM 478 CA PRO A 35 5.331 9.972 5.335 1.00 0.00 C ATOM 479 C PRO A 35 3.808 10.011 5.180 1.00 0.00 C ATOM 480 O PRO A 35 3.210 11.082 5.061 1.00 0.00 O ATOM 481 CB PRO A 35 5.748 10.447 6.730 1.00 0.00 C ATOM 482 CG PRO A 35 6.003 11.944 6.556 1.00 0.00 C ATOM 483 CD PRO A 35 6.443 12.086 5.103 1.00 0.00 C ATOM 0 HA PRO A 35 5.643 8.944 5.152 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.965 10.259 7.465 1.00 0.00 H new ATOM 0 HB3 PRO A 35 6.642 9.928 7.077 1.00 0.00 H new ATOM 0 HG2 PRO A 35 5.104 12.527 6.758 1.00 0.00 H new ATOM 0 HG3 PRO A 35 6.773 12.298 7.241 1.00 0.00 H new ATOM 0 HD2 PRO A 35 6.038 12.996 4.661 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.529 12.151 5.029 1.00 0.00 H new ATOM 491 N TRP A 36 3.182 8.837 5.230 1.00 0.00 N ATOM 492 CA TRP A 36 1.742 8.637 5.174 1.00 0.00 C ATOM 493 C TRP A 36 1.166 8.928 6.563 1.00 0.00 C ATOM 494 O TRP A 36 0.430 8.117 7.123 1.00 0.00 O ATOM 495 CB TRP A 36 1.458 7.183 4.756 1.00 0.00 C ATOM 496 CG TRP A 36 2.198 6.669 3.555 1.00 0.00 C ATOM 497 CD1 TRP A 36 1.659 6.426 2.337 1.00 0.00 C ATOM 498 CD2 TRP A 36 3.578 6.195 3.476 1.00 0.00 C ATOM 499 NE1 TRP A 36 2.632 5.951 1.488 1.00 0.00 N ATOM 500 CE2 TRP A 36 3.801 5.693 2.165 1.00 0.00 C ATOM 501 CE3 TRP A 36 4.646 6.060 4.391 1.00 0.00 C ATOM 502 CZ2 TRP A 36 4.991 5.050 1.809 1.00 0.00 C ATOM 503 CZ3 TRP A 36 5.882 5.516 4.013 1.00 0.00 C ATOM 504 CH2 TRP A 36 6.048 4.985 2.729 1.00 0.00 C ATOM 0 H TRP A 36 3.694 7.959 5.315 1.00 0.00 H new ATOM 0 HA TRP A 36 1.279 9.303 4.446 1.00 0.00 H new ATOM 0 HB2 TRP A 36 1.689 6.535 5.601 1.00 0.00 H new ATOM 0 HB3 TRP A 36 0.389 7.087 4.564 1.00 0.00 H new ATOM 0 HD1 TRP A 36 0.624 6.581 2.072 1.00 0.00 H new ATOM 0 HE1 TRP A 36 2.503 5.809 0.486 1.00 0.00 H new ATOM 0 HE3 TRP A 36 4.506 6.385 5.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 5.096 4.606 0.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.705 5.507 4.712 1.00 0.00 H new ATOM 0 HH2 TRP A 36 6.985 4.528 2.448 1.00 0.00 H new ATOM 515 N SER A 37 1.507 10.087 7.120 1.00 0.00 N ATOM 516 CA SER A 37 1.439 10.327 8.546 1.00 0.00 C ATOM 517 C SER A 37 2.206 9.226 9.288 1.00 0.00 C ATOM 518 O SER A 37 2.100 9.207 10.532 1.00 0.00 O ATOM 519 CB SER A 37 0.004 10.400 9.051 1.00 0.00 C ATOM 520 OG SER A 37 -0.878 11.082 8.175 1.00 0.00 O ATOM 521 OXT SER A 37 3.212 8.754 8.723 1.00 0.00 O ATOM 0 H SER A 37 1.840 10.888 6.584 1.00 0.00 H new ATOM 0 HA SER A 37 1.897 11.296 8.743 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.367 9.387 9.209 1.00 0.00 H new ATOM 0 HB3 SER A 37 -0.005 10.898 10.021 1.00 0.00 H new ATOM 0 HG SER A 37 -1.779 11.090 8.559 1.00 0.00 H new TER 527 SER A 37