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+ -114:sc= 0.108 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.332 K(o=-0.33,f=-2.3!) USER MOD Single : A 11 SER OG : rot 180:sc= 0.222 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00245 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 20 ASN : amide:sc= -0.348 X(o=-0.35,f=-0.74) USER MOD Single : A 21 THR OG1 : rot -30:sc= 0.824 USER MOD Single : A 29 LYS NZ :NH3+ -162:sc= -0.081 (180deg=-0.403) USER MOD Single : A 31 SER OG : rot -119:sc= -0.603 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -8.727 -7.101 -4.632 1.00 0.00 N ATOM 2 CA ASP A 1 -7.689 -7.643 -3.744 1.00 0.00 C ATOM 3 C ASP A 1 -7.255 -6.571 -2.754 1.00 0.00 C ATOM 4 O ASP A 1 -7.429 -5.384 -3.000 1.00 0.00 O ATOM 5 CB ASP A 1 -6.499 -8.291 -4.476 1.00 0.00 C ATOM 6 CG ASP A 1 -5.540 -7.287 -5.068 1.00 0.00 C ATOM 7 OD1 ASP A 1 -4.970 -6.501 -4.295 1.00 0.00 O ATOM 8 OD2 ASP A 1 -5.365 -7.297 -6.304 1.00 0.00 O ATOM 0 H1 ASP A 1 -9.625 -7.596 -4.459 1.00 0.00 H new ATOM 0 H2 ASP A 1 -8.849 -6.086 -4.444 1.00 0.00 H new ATOM 0 H3 ASP A 1 -8.442 -7.238 -5.623 1.00 0.00 H new ATOM 0 HA ASP A 1 -8.136 -8.473 -3.198 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.958 -8.931 -3.779 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -6.877 -8.933 -5.271 1.00 0.00 H new ATOM 15 N ILE A 2 -6.733 -6.992 -1.609 1.00 0.00 N ATOM 16 CA ILE A 2 -6.376 -6.116 -0.500 1.00 0.00 C ATOM 17 C ILE A 2 -5.082 -5.355 -0.773 1.00 0.00 C ATOM 18 O ILE A 2 -4.802 -4.355 -0.124 1.00 0.00 O ATOM 19 CB ILE A 2 -6.248 -7.004 0.738 1.00 0.00 C ATOM 20 CG1 ILE A 2 -6.234 -6.295 2.099 1.00 0.00 C ATOM 21 CG2 ILE A 2 -5.006 -7.903 0.666 1.00 0.00 C ATOM 22 CD1 ILE A 2 -7.554 -5.628 2.476 1.00 0.00 C ATOM 0 H ILE A 2 -6.541 -7.976 -1.421 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.142 -5.354 -0.355 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.173 -7.580 0.700 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.974 -7.020 2.870 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.448 -5.540 2.094 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.950 -8.519 1.564 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.073 -8.546 -0.212 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.112 -7.283 0.595 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -7.455 -5.151 3.451 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.808 -4.876 1.729 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.343 -6.379 2.517 1.00 0.00 H new ATOM 34 N CYS A 3 -4.270 -5.825 -1.716 1.00 0.00 N ATOM 35 CA CYS A 3 -3.094 -5.084 -2.149 1.00 0.00 C ATOM 36 C CYS A 3 -3.577 -3.781 -2.757 1.00 0.00 C ATOM 37 O CYS A 3 -3.162 -2.699 -2.357 1.00 0.00 O ATOM 38 CB CYS A 3 -2.283 -5.885 -3.179 1.00 0.00 C ATOM 39 SG CYS A 3 -0.537 -6.008 -2.796 1.00 0.00 S ATOM 0 H CYS A 3 -4.407 -6.716 -2.194 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.437 -4.896 -1.300 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.700 -6.889 -3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.398 -5.420 -4.158 1.00 0.00 H new ATOM 44 N ASP A 4 -4.519 -3.898 -3.692 1.00 0.00 N ATOM 45 CA ASP A 4 -5.231 -2.770 -4.266 1.00 0.00 C ATOM 46 C ASP A 4 -5.789 -1.872 -3.175 1.00 0.00 C ATOM 47 O ASP A 4 -5.598 -0.666 -3.232 1.00 0.00 O ATOM 48 CB ASP A 4 -6.329 -3.267 -5.205 1.00 0.00 C ATOM 49 CG ASP A 4 -7.470 -2.284 -5.326 1.00 0.00 C ATOM 50 OD1 ASP A 4 -7.243 -1.165 -5.824 1.00 0.00 O ATOM 51 OD2 ASP A 4 -8.606 -2.675 -4.990 1.00 0.00 O ATOM 0 H ASP A 4 -4.810 -4.798 -4.075 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.533 -2.171 -4.851 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.904 -3.450 -6.192 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.711 -4.221 -4.841 1.00 0.00 H new ATOM 56 N ILE A 5 -6.466 -2.454 -2.193 1.00 0.00 N ATOM 57 CA ILE A 5 -6.992 -1.693 -1.064 1.00 0.00 C ATOM 58 C ILE A 5 -5.877 -0.884 -0.398 1.00 0.00 C ATOM 59 O ILE A 5 -5.954 0.335 -0.336 1.00 0.00 O ATOM 60 CB ILE A 5 -7.719 -2.615 -0.070 1.00 0.00 C ATOM 61 CG1 ILE A 5 -8.884 -3.278 -0.809 1.00 0.00 C ATOM 62 CG2 ILE A 5 -8.228 -1.867 1.162 1.00 0.00 C ATOM 63 CD1 ILE A 5 -9.863 -4.103 0.021 1.00 0.00 C ATOM 0 H ILE A 5 -6.665 -3.454 -2.155 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.732 -0.983 -1.433 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.013 -3.360 0.297 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.449 -2.497 -1.318 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.468 -3.925 -1.581 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.733 -2.566 1.829 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.387 -1.410 1.684 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.928 -1.091 0.853 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.636 -4.513 -0.629 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.329 -4.918 0.509 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.325 -3.468 0.777 1.00 0.00 H new ATOM 75 N ALA A 6 -4.842 -1.544 0.109 1.00 0.00 N ATOM 76 CA ALA A 6 -3.735 -0.910 0.812 1.00 0.00 C ATOM 77 C ALA A 6 -3.119 0.207 -0.017 1.00 0.00 C ATOM 78 O ALA A 6 -2.843 1.292 0.496 1.00 0.00 O ATOM 79 CB ALA A 6 -2.687 -1.981 1.124 1.00 0.00 C ATOM 0 H ALA A 6 -4.748 -2.557 0.041 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.104 -0.461 1.734 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.848 -1.527 1.651 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.132 -2.755 1.749 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.333 -2.426 0.194 1.00 0.00 H new ATOM 85 N ILE A 7 -2.920 -0.065 -1.301 1.00 0.00 N ATOM 86 CA ILE A 7 -2.430 0.885 -2.275 1.00 0.00 C ATOM 87 C ILE A 7 -3.393 2.074 -2.339 1.00 0.00 C ATOM 88 O ILE A 7 -2.966 3.211 -2.154 1.00 0.00 O ATOM 89 CB ILE A 7 -2.178 0.133 -3.595 1.00 0.00 C ATOM 90 CG1 ILE A 7 -0.993 -0.826 -3.382 1.00 0.00 C ATOM 91 CG2 ILE A 7 -1.843 1.054 -4.767 1.00 0.00 C ATOM 92 CD1 ILE A 7 -0.877 -1.861 -4.499 1.00 0.00 C ATOM 0 H ILE A 7 -3.103 -0.986 -1.700 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.470 1.325 -2.006 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.100 -0.390 -3.850 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.069 -0.251 -3.325 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.110 -1.337 -2.426 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.678 0.457 -5.664 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.671 1.742 -4.937 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.941 1.621 -4.538 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.026 -2.514 -4.303 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.789 -2.456 -4.540 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.732 -1.353 -5.452 1.00 0.00 H new ATOM 104 N ALA A 8 -4.683 1.831 -2.549 1.00 0.00 N ATOM 105 CA ALA A 8 -5.711 2.855 -2.662 1.00 0.00 C ATOM 106 C ALA A 8 -5.836 3.678 -1.378 1.00 0.00 C ATOM 107 O ALA A 8 -6.227 4.843 -1.403 1.00 0.00 O ATOM 108 CB ALA A 8 -7.049 2.186 -2.977 1.00 0.00 C ATOM 0 H ALA A 8 -5.051 0.885 -2.648 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.428 3.536 -3.464 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.825 2.947 -3.063 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.970 1.640 -3.917 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.307 1.494 -2.176 1.00 0.00 H new ATOM 114 N GLN A 9 -5.557 3.041 -0.247 1.00 0.00 N ATOM 115 CA GLN A 9 -5.589 3.610 1.086 1.00 0.00 C ATOM 116 C GLN A 9 -4.255 4.256 1.455 1.00 0.00 C ATOM 117 O GLN A 9 -4.163 4.869 2.515 1.00 0.00 O ATOM 118 CB GLN A 9 -5.922 2.472 2.060 1.00 0.00 C ATOM 119 CG GLN A 9 -7.417 2.098 1.982 1.00 0.00 C ATOM 120 CD GLN A 9 -8.093 2.016 3.345 1.00 0.00 C ATOM 121 OE1 GLN A 9 -7.566 2.491 4.350 1.00 0.00 O ATOM 122 NE2 GLN A 9 -9.299 1.468 3.409 1.00 0.00 N ATOM 0 H GLN A 9 -5.287 2.057 -0.240 1.00 0.00 H new ATOM 0 HA GLN A 9 -6.341 4.398 1.134 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.312 1.599 1.827 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -5.671 2.774 3.077 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.937 2.836 1.371 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.518 1.138 1.477 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -9.727 1.077 2.570 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -9.799 1.437 4.298 1.00 0.00 H new ATOM 131 N CYS A 10 -3.219 4.075 0.631 1.00 0.00 N ATOM 132 CA CYS A 10 -1.850 4.403 0.959 1.00 0.00 C ATOM 133 C CYS A 10 -1.498 4.088 2.413 1.00 0.00 C ATOM 134 O CYS A 10 -1.143 4.976 3.189 1.00 0.00 O ATOM 135 CB CYS A 10 -1.418 5.804 0.509 1.00 0.00 C ATOM 136 SG CYS A 10 -2.440 6.889 -0.494 1.00 0.00 S ATOM 0 H CYS A 10 -3.324 3.685 -0.306 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.241 3.730 0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.184 6.358 1.418 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.483 5.675 -0.036 1.00 0.00 H new ATOM 141 N SER A 11 -1.580 2.808 2.775 1.00 0.00 N ATOM 142 CA SER A 11 -1.219 2.329 4.097 1.00 0.00 C ATOM 143 C SER A 11 -0.278 1.135 3.989 1.00 0.00 C ATOM 144 O SER A 11 -0.627 0.108 3.408 1.00 0.00 O ATOM 145 CB SER A 11 -2.476 1.977 4.891 1.00 0.00 C ATOM 146 OG SER A 11 -2.116 1.420 6.148 1.00 0.00 O ATOM 0 H SER A 11 -1.903 2.071 2.148 1.00 0.00 H new ATOM 0 HA SER A 11 -0.694 3.120 4.631 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.084 2.869 5.040 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.084 1.267 4.330 1.00 0.00 H new ATOM 0 HG SER A 11 -2.927 1.198 6.652 1.00 0.00 H new ATOM 152 N LEU A 12 0.904 1.257 4.588 1.00 0.00 N ATOM 153 CA LEU A 12 1.845 0.162 4.728 1.00 0.00 C ATOM 154 C LEU A 12 1.308 -0.865 5.729 1.00 0.00 C ATOM 155 O LEU A 12 1.477 -2.065 5.531 1.00 0.00 O ATOM 156 CB LEU A 12 3.232 0.689 5.112 1.00 0.00 C ATOM 157 CG LEU A 12 3.813 1.699 4.102 1.00 0.00 C ATOM 158 CD1 LEU A 12 5.248 2.028 4.506 1.00 0.00 C ATOM 159 CD2 LEU A 12 3.914 1.160 2.675 1.00 0.00 C ATOM 0 H LEU A 12 1.234 2.133 4.993 1.00 0.00 H new ATOM 0 HA LEU A 12 1.957 -0.346 3.770 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.173 1.162 6.092 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.918 -0.153 5.206 1.00 0.00 H new ATOM 0 HG LEU A 12 3.135 2.552 4.117 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.670 2.742 3.799 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.254 2.461 5.506 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.845 1.116 4.502 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.331 1.929 2.024 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.561 0.283 2.662 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.921 0.884 2.319 1.00 0.00 H new ATOM 171 N THR A 13 0.610 -0.442 6.783 1.00 0.00 N ATOM 172 CA THR A 13 0.024 -1.404 7.711 1.00 0.00 C ATOM 173 C THR A 13 -0.975 -2.309 6.986 1.00 0.00 C ATOM 174 O THR A 13 -0.958 -3.534 7.132 1.00 0.00 O ATOM 175 CB THR A 13 -0.613 -0.666 8.893 1.00 0.00 C ATOM 176 OG1 THR A 13 0.284 0.325 9.353 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.928 -1.615 10.051 1.00 0.00 C ATOM 0 H THR A 13 0.440 0.538 7.011 1.00 0.00 H new ATOM 0 HA THR A 13 0.807 -2.050 8.108 1.00 0.00 H new ATOM 0 HB THR A 13 -1.547 -0.222 8.549 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.117 0.803 10.109 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.378 -1.053 10.869 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.623 -2.384 9.713 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.007 -2.085 10.397 1.00 0.00 H new ATOM 185 N LEU A 14 -1.836 -1.712 6.167 1.00 0.00 N ATOM 186 CA LEU A 14 -2.787 -2.463 5.363 1.00 0.00 C ATOM 187 C LEU A 14 -2.039 -3.368 4.377 1.00 0.00 C ATOM 188 O LEU A 14 -2.496 -4.460 4.058 1.00 0.00 O ATOM 189 CB LEU A 14 -3.740 -1.469 4.685 1.00 0.00 C ATOM 190 CG LEU A 14 -5.217 -1.855 4.672 1.00 0.00 C ATOM 191 CD1 LEU A 14 -6.053 -0.634 4.275 1.00 0.00 C ATOM 192 CD2 LEU A 14 -5.478 -2.996 3.708 1.00 0.00 C ATOM 0 H LEU A 14 -1.892 -0.701 6.044 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.391 -3.128 5.980 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.642 -0.505 5.184 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.413 -1.329 3.655 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.498 -2.190 5.670 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.109 -0.904 4.264 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.891 0.168 4.995 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.755 -0.296 3.283 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.538 -3.248 3.721 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.189 -2.695 2.701 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.894 -3.866 4.008 1.00 0.00 H new ATOM 204 N CYS A 15 -0.841 -2.973 3.935 1.00 0.00 N ATOM 205 CA CYS A 15 -0.072 -3.822 3.027 1.00 0.00 C ATOM 206 C CYS A 15 0.283 -5.151 3.676 1.00 0.00 C ATOM 207 O CYS A 15 0.490 -6.133 2.968 1.00 0.00 O ATOM 208 CB CYS A 15 1.200 -3.150 2.496 1.00 0.00 C ATOM 209 SG CYS A 15 0.985 -2.101 1.053 1.00 0.00 S ATOM 0 H CYS A 15 -0.393 -2.092 4.185 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.726 -3.999 2.173 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.633 -2.550 3.297 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.924 -3.927 2.252 1.00 0.00 H new ATOM 214 N GLN A 16 0.341 -5.227 5.007 1.00 0.00 N ATOM 215 CA GLN A 16 0.625 -6.484 5.689 1.00 0.00 C ATOM 216 C GLN A 16 -0.537 -7.486 5.569 1.00 0.00 C ATOM 217 O GLN A 16 -0.420 -8.620 6.037 1.00 0.00 O ATOM 218 CB GLN A 16 1.021 -6.218 7.147 1.00 0.00 C ATOM 219 CG GLN A 16 2.200 -5.238 7.238 1.00 0.00 C ATOM 220 CD GLN A 16 2.662 -5.009 8.673 1.00 0.00 C ATOM 221 OE1 GLN A 16 1.877 -5.073 9.618 1.00 0.00 O ATOM 222 NE2 GLN A 16 3.950 -4.762 8.855 1.00 0.00 N ATOM 0 H GLN A 16 0.195 -4.433 5.630 1.00 0.00 H new ATOM 0 HA GLN A 16 1.473 -6.955 5.193 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.167 -5.813 7.689 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.289 -7.158 7.630 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.033 -5.622 6.649 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.910 -4.284 6.797 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.578 -4.715 8.053 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.314 -4.619 9.797 1.00 0.00 H new ATOM 231 N ASP A 17 -1.660 -7.100 4.954 1.00 0.00 N ATOM 232 CA ASP A 17 -2.714 -8.025 4.552 1.00 0.00 C ATOM 233 C ASP A 17 -2.489 -8.547 3.135 1.00 0.00 C ATOM 234 O ASP A 17 -3.059 -9.578 2.771 1.00 0.00 O ATOM 235 CB ASP A 17 -4.085 -7.360 4.660 1.00 0.00 C ATOM 236 CG ASP A 17 -4.479 -7.099 6.091 1.00 0.00 C ATOM 237 OD1 ASP A 17 -4.806 -8.089 6.774 1.00 0.00 O ATOM 238 OD2 ASP A 17 -4.421 -5.944 6.559 1.00 0.00 O ATOM 0 H ASP A 17 -1.860 -6.127 4.721 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.682 -8.876 5.233 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.075 -6.419 4.110 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.834 -7.997 4.189 1.00 0.00 H new ATOM 243 N CYS A 18 -1.690 -7.840 2.332 1.00 0.00 N ATOM 244 CA CYS A 18 -1.319 -8.272 0.992 1.00 0.00 C ATOM 245 C CYS A 18 -0.106 -9.176 1.065 1.00 0.00 C ATOM 246 O CYS A 18 0.886 -8.833 1.712 1.00 0.00 O ATOM 247 CB CYS A 18 -1.030 -7.092 0.073 1.00 0.00 C ATOM 248 SG CYS A 18 -0.469 -7.679 -1.540 1.00 0.00 S ATOM 0 H CYS A 18 -1.282 -6.945 2.601 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.164 -8.817 0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.928 -6.485 -0.045 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.269 -6.452 0.520 1.00 0.00 H new ATOM 253 N GLU A 19 -0.200 -10.334 0.413 1.00 0.00 N ATOM 254 CA GLU A 19 0.838 -11.340 0.335 1.00 0.00 C ATOM 255 C GLU A 19 2.216 -10.700 0.177 1.00 0.00 C ATOM 256 O GLU A 19 3.054 -10.768 1.078 1.00 0.00 O ATOM 257 CB GLU A 19 0.503 -12.296 -0.808 1.00 0.00 C ATOM 258 CG GLU A 19 1.485 -13.466 -0.893 1.00 0.00 C ATOM 259 CD GLU A 19 1.328 -14.258 -2.165 1.00 0.00 C ATOM 260 OE1 GLU A 19 0.371 -14.012 -2.926 1.00 0.00 O ATOM 261 OE2 GLU A 19 2.201 -15.123 -2.380 1.00 0.00 O ATOM 0 H GLU A 19 -1.043 -10.601 -0.095 1.00 0.00 H new ATOM 0 HA GLU A 19 0.878 -11.908 1.264 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.507 -12.682 -0.672 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.511 -11.749 -1.751 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.505 -13.086 -0.829 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.336 -14.125 -0.038 1.00 0.00 H new ATOM 268 N ASN A 20 2.465 -10.090 -0.980 1.00 0.00 N ATOM 269 CA ASN A 20 3.786 -9.640 -1.368 1.00 0.00 C ATOM 270 C ASN A 20 4.053 -8.241 -0.826 1.00 0.00 C ATOM 271 O ASN A 20 4.380 -7.310 -1.561 1.00 0.00 O ATOM 272 CB ASN A 20 3.965 -9.800 -2.880 1.00 0.00 C ATOM 273 CG ASN A 20 3.254 -8.793 -3.780 1.00 0.00 C ATOM 274 OD1 ASN A 20 2.264 -8.165 -3.413 1.00 0.00 O ATOM 275 ND2 ASN A 20 3.722 -8.685 -5.021 1.00 0.00 N ATOM 0 H ASN A 20 1.745 -9.896 -1.676 1.00 0.00 H new ATOM 0 HA ASN A 20 4.556 -10.265 -0.916 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.032 -9.755 -3.100 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.625 -10.798 -3.156 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.257 -8.071 -5.690 1.00 0.00 H new ATOM 0 HD22 ASN A 20 4.546 -9.216 -5.303 1.00 0.00 H new ATOM 282 N THR A 21 3.934 -8.121 0.497 1.00 0.00 N ATOM 283 CA THR A 21 4.039 -6.887 1.251 1.00 0.00 C ATOM 284 C THR A 21 5.051 -5.889 0.675 1.00 0.00 C ATOM 285 O THR A 21 4.613 -4.822 0.292 1.00 0.00 O ATOM 286 CB THR A 21 4.212 -7.204 2.737 1.00 0.00 C ATOM 287 OG1 THR A 21 3.317 -8.258 3.080 1.00 0.00 O ATOM 288 CG2 THR A 21 3.959 -6.006 3.649 1.00 0.00 C ATOM 0 H THR A 21 3.753 -8.927 1.095 1.00 0.00 H new ATOM 0 HA THR A 21 3.101 -6.341 1.149 1.00 0.00 H new ATOM 0 HB THR A 21 5.252 -7.493 2.890 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.523 -8.213 2.507 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.100 -6.304 4.688 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.658 -5.207 3.403 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.938 -5.651 3.508 1.00 0.00 H new ATOM 296 N PRO A 22 6.353 -6.159 0.520 1.00 0.00 N ATOM 297 CA PRO A 22 7.284 -5.139 0.033 1.00 0.00 C ATOM 298 C PRO A 22 6.953 -4.539 -1.339 1.00 0.00 C ATOM 299 O PRO A 22 7.316 -3.393 -1.620 1.00 0.00 O ATOM 300 CB PRO A 22 8.661 -5.812 0.008 1.00 0.00 C ATOM 301 CG PRO A 22 8.348 -7.311 0.056 1.00 0.00 C ATOM 302 CD PRO A 22 7.049 -7.389 0.847 1.00 0.00 C ATOM 0 HA PRO A 22 7.230 -4.279 0.701 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.216 -5.550 -0.893 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.270 -5.505 0.858 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.232 -7.727 -0.945 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.147 -7.870 0.543 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.464 -8.264 0.564 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.240 -7.465 1.918 1.00 0.00 H new ATOM 310 N ILE A 23 6.300 -5.291 -2.215 1.00 0.00 N ATOM 311 CA ILE A 23 5.840 -4.800 -3.497 1.00 0.00 C ATOM 312 C ILE A 23 4.573 -3.965 -3.297 1.00 0.00 C ATOM 313 O ILE A 23 4.365 -2.944 -3.957 1.00 0.00 O ATOM 314 CB ILE A 23 5.667 -6.009 -4.408 1.00 0.00 C ATOM 315 CG1 ILE A 23 7.021 -6.601 -4.824 1.00 0.00 C ATOM 316 CG2 ILE A 23 4.887 -5.647 -5.667 1.00 0.00 C ATOM 317 CD1 ILE A 23 7.830 -7.292 -3.725 1.00 0.00 C ATOM 0 H ILE A 23 6.074 -6.272 -2.048 1.00 0.00 H new ATOM 0 HA ILE A 23 6.553 -4.129 -3.975 1.00 0.00 H new ATOM 0 HB ILE A 23 5.111 -6.751 -3.835 1.00 0.00 H new ATOM 0 HG12 ILE A 23 6.847 -7.321 -5.624 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.630 -5.800 -5.243 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.781 -6.531 -6.296 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.900 -5.278 -5.390 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.422 -4.873 -6.217 1.00 0.00 H new ATOM 0 HD11 ILE A 23 8.764 -7.668 -4.142 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.049 -6.578 -2.931 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.254 -8.123 -3.317 1.00 0.00 H new ATOM 329 N CYS A 24 3.733 -4.368 -2.348 1.00 0.00 N ATOM 330 CA CYS A 24 2.617 -3.543 -1.904 1.00 0.00 C ATOM 331 C CYS A 24 3.126 -2.219 -1.338 1.00 0.00 C ATOM 332 O CYS A 24 2.626 -1.155 -1.686 1.00 0.00 O ATOM 333 CB CYS A 24 1.772 -4.299 -0.885 1.00 0.00 C ATOM 334 SG CYS A 24 0.282 -3.416 -0.402 1.00 0.00 S ATOM 0 H CYS A 24 3.806 -5.266 -1.870 1.00 0.00 H new ATOM 0 HA CYS A 24 1.982 -3.315 -2.760 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.494 -5.267 -1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.374 -4.495 0.002 1.00 0.00 H new ATOM 339 N GLU A 25 4.157 -2.275 -0.496 1.00 0.00 N ATOM 340 CA GLU A 25 4.778 -1.145 0.155 1.00 0.00 C ATOM 341 C GLU A 25 5.299 -0.160 -0.889 1.00 0.00 C ATOM 342 O GLU A 25 5.121 1.055 -0.768 1.00 0.00 O ATOM 343 CB GLU A 25 5.948 -1.685 0.984 1.00 0.00 C ATOM 344 CG GLU A 25 5.587 -2.412 2.289 1.00 0.00 C ATOM 345 CD GLU A 25 6.841 -2.869 2.998 1.00 0.00 C ATOM 346 OE1 GLU A 25 7.805 -2.070 3.021 1.00 0.00 O ATOM 347 OE2 GLU A 25 6.867 -4.007 3.503 1.00 0.00 O ATOM 0 H GLU A 25 4.597 -3.160 -0.243 1.00 0.00 H new ATOM 0 HA GLU A 25 4.059 -0.623 0.787 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.521 -2.370 0.359 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.606 -0.851 1.229 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.016 -1.748 2.937 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.951 -3.270 2.072 1.00 0.00 H new ATOM 354 N LEU A 26 5.993 -0.694 -1.894 1.00 0.00 N ATOM 355 CA LEU A 26 6.506 0.094 -2.998 1.00 0.00 C ATOM 356 C LEU A 26 5.347 0.803 -3.693 1.00 0.00 C ATOM 357 O LEU A 26 5.391 2.013 -3.913 1.00 0.00 O ATOM 358 CB LEU A 26 7.286 -0.816 -3.956 1.00 0.00 C ATOM 359 CG LEU A 26 7.913 -0.005 -5.104 1.00 0.00 C ATOM 360 CD1 LEU A 26 9.369 -0.414 -5.346 1.00 0.00 C ATOM 361 CD2 LEU A 26 7.101 -0.190 -6.391 1.00 0.00 C ATOM 0 H LEU A 26 6.212 -1.688 -1.959 1.00 0.00 H new ATOM 0 HA LEU A 26 7.194 0.858 -2.636 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.068 -1.341 -3.408 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.619 -1.575 -4.365 1.00 0.00 H new ATOM 0 HG LEU A 26 7.897 1.046 -4.815 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.782 0.178 -6.163 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.951 -0.240 -4.441 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.411 -1.472 -5.606 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.556 0.389 -7.195 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.090 -1.245 -6.666 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.079 0.154 -6.229 1.00 0.00 H new ATOM 373 N ALA A 27 4.303 0.055 -4.048 1.00 0.00 N ATOM 374 CA ALA A 27 3.138 0.628 -4.701 1.00 0.00 C ATOM 375 C ALA A 27 2.495 1.711 -3.827 1.00 0.00 C ATOM 376 O ALA A 27 2.119 2.764 -4.331 1.00 0.00 O ATOM 377 CB ALA A 27 2.158 -0.481 -5.072 1.00 0.00 C ATOM 0 H ALA A 27 4.245 -0.951 -3.892 1.00 0.00 H new ATOM 0 HA ALA A 27 3.447 1.121 -5.623 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.286 -0.047 -5.561 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.643 -1.183 -5.750 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.844 -1.006 -4.170 1.00 0.00 H new ATOM 383 N VAL A 28 2.399 1.491 -2.516 1.00 0.00 N ATOM 384 CA VAL A 28 1.877 2.473 -1.578 1.00 0.00 C ATOM 385 C VAL A 28 2.703 3.768 -1.627 1.00 0.00 C ATOM 386 O VAL A 28 2.124 4.855 -1.692 1.00 0.00 O ATOM 387 CB VAL A 28 1.748 1.854 -0.178 1.00 0.00 C ATOM 388 CG1 VAL A 28 1.687 2.894 0.940 1.00 0.00 C ATOM 389 CG2 VAL A 28 0.477 1.016 -0.069 1.00 0.00 C ATOM 0 H VAL A 28 2.685 0.617 -2.075 1.00 0.00 H new ATOM 0 HA VAL A 28 0.868 2.765 -1.870 1.00 0.00 H new ATOM 0 HB VAL A 28 2.645 1.246 -0.055 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.596 2.389 1.902 1.00 0.00 H new ATOM 0 HG12 VAL A 28 2.597 3.494 0.929 1.00 0.00 H new ATOM 0 HG13 VAL A 28 0.824 3.542 0.787 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.408 0.588 0.931 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.392 1.647 -0.255 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.506 0.213 -0.806 1.00 0.00 H new ATOM 399 N LYS A 29 4.040 3.689 -1.641 1.00 0.00 N ATOM 400 CA LYS A 29 4.905 4.833 -1.940 1.00 0.00 C ATOM 401 C LYS A 29 4.650 5.518 -3.297 1.00 0.00 C ATOM 402 O LYS A 29 5.359 6.479 -3.614 1.00 0.00 O ATOM 403 CB LYS A 29 6.388 4.410 -1.855 1.00 0.00 C ATOM 404 CG LYS A 29 7.199 5.379 -0.983 1.00 0.00 C ATOM 405 CD LYS A 29 8.673 5.510 -1.387 1.00 0.00 C ATOM 406 CE LYS A 29 9.476 4.259 -1.035 1.00 0.00 C ATOM 407 NZ LYS A 29 9.479 3.965 0.409 1.00 0.00 N ATOM 0 H LYS A 29 4.551 2.828 -1.445 1.00 0.00 H new ATOM 0 HA LYS A 29 4.656 5.577 -1.183 1.00 0.00 H new ATOM 0 HB2 LYS A 29 6.457 3.403 -1.443 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.816 4.375 -2.857 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.734 6.364 -1.026 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.147 5.047 0.054 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.740 5.694 -2.459 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.111 6.374 -0.887 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.063 3.406 -1.573 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.503 4.385 -1.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.260 3.315 0.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.603 4.849 0.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.576 3.524 0.675 1.00 0.00 H new ATOM 421 N GLY A 30 3.731 5.009 -4.117 1.00 0.00 N ATOM 422 CA GLY A 30 3.293 5.588 -5.378 1.00 0.00 C ATOM 423 C GLY A 30 1.789 5.889 -5.394 1.00 0.00 C ATOM 424 O GLY A 30 1.261 6.319 -6.422 1.00 0.00 O ATOM 0 H GLY A 30 3.249 4.135 -3.904 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.847 6.508 -5.563 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.532 4.903 -6.191 1.00 0.00 H new ATOM 428 N SER A 31 1.083 5.683 -4.282 1.00 0.00 N ATOM 429 CA SER A 31 -0.296 6.126 -4.128 1.00 0.00 C ATOM 430 C SER A 31 -0.339 7.458 -3.400 1.00 0.00 C ATOM 431 O SER A 31 -1.144 8.328 -3.746 1.00 0.00 O ATOM 432 CB SER A 31 -1.083 5.101 -3.325 1.00 0.00 C ATOM 433 OG SER A 31 -1.134 3.893 -4.043 1.00 0.00 O ATOM 0 H SER A 31 1.455 5.203 -3.463 1.00 0.00 H new ATOM 0 HA SER A 31 -0.737 6.237 -5.119 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.612 4.942 -2.355 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.092 5.467 -3.134 1.00 0.00 H new ATOM 0 HG SER A 31 -2.068 3.668 -4.238 1.00 0.00 H new ATOM 439 N CYS A 32 0.461 7.581 -2.344 1.00 0.00 N ATOM 440 CA CYS A 32 0.605 8.818 -1.592 1.00 0.00 C ATOM 441 C CYS A 32 2.090 9.121 -1.498 1.00 0.00 C ATOM 442 O CYS A 32 2.880 8.186 -1.330 1.00 0.00 O ATOM 443 CB CYS A 32 0.081 8.674 -0.166 1.00 0.00 C ATOM 444 SG CYS A 32 -1.704 8.761 0.098 1.00 0.00 S ATOM 0 H CYS A 32 1.032 6.816 -1.985 1.00 0.00 H new ATOM 0 HA CYS A 32 0.041 9.602 -2.097 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.429 7.717 0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.546 9.452 0.440 1.00 0.00 H new ATOM 449 N PRO A 33 2.482 10.401 -1.543 1.00 0.00 N ATOM 450 CA PRO A 33 3.834 10.787 -1.215 1.00 0.00 C ATOM 451 C PRO A 33 4.088 10.441 0.263 1.00 0.00 C ATOM 452 O PRO A 33 3.292 10.825 1.119 1.00 0.00 O ATOM 453 CB PRO A 33 3.905 12.294 -1.491 1.00 0.00 C ATOM 454 CG PRO A 33 2.463 12.785 -1.390 1.00 0.00 C ATOM 455 CD PRO A 33 1.621 11.557 -1.723 1.00 0.00 C ATOM 0 HA PRO A 33 4.597 10.271 -1.797 1.00 0.00 H new ATOM 0 HB2 PRO A 33 4.545 12.798 -0.766 1.00 0.00 H new ATOM 0 HB3 PRO A 33 4.322 12.495 -2.478 1.00 0.00 H new ATOM 0 HG2 PRO A 33 2.240 13.161 -0.391 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.271 13.600 -2.088 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.750 11.496 -1.071 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.250 11.608 -2.747 1.00 0.00 H new ATOM 463 N PRO A 34 5.163 9.715 0.601 1.00 0.00 N ATOM 464 CA PRO A 34 5.518 9.443 1.990 1.00 0.00 C ATOM 465 C PRO A 34 5.877 10.773 2.681 1.00 0.00 C ATOM 466 O PRO A 34 6.414 11.669 2.016 1.00 0.00 O ATOM 467 CB PRO A 34 6.706 8.471 1.907 1.00 0.00 C ATOM 468 CG PRO A 34 7.339 8.818 0.563 1.00 0.00 C ATOM 469 CD PRO A 34 6.139 9.157 -0.312 1.00 0.00 C ATOM 0 HA PRO A 34 4.713 9.003 2.579 1.00 0.00 H new ATOM 0 HB2 PRO A 34 7.404 8.616 2.731 1.00 0.00 H new ATOM 0 HB3 PRO A 34 6.380 7.431 1.944 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.026 9.660 0.647 1.00 0.00 H new ATOM 0 HG3 PRO A 34 7.908 7.981 0.158 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.406 9.871 -1.091 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.751 8.270 -0.813 1.00 0.00 H new ATOM 477 N PRO A 35 5.628 10.954 3.987 1.00 0.00 N ATOM 478 CA PRO A 35 5.206 9.963 4.964 1.00 0.00 C ATOM 479 C PRO A 35 3.683 9.794 4.966 1.00 0.00 C ATOM 480 O PRO A 35 2.934 10.765 5.029 1.00 0.00 O ATOM 481 CB PRO A 35 5.698 10.504 6.310 1.00 0.00 C ATOM 482 CG PRO A 35 5.689 12.024 6.131 1.00 0.00 C ATOM 483 CD PRO A 35 5.889 12.229 4.630 1.00 0.00 C ATOM 0 HA PRO A 35 5.614 8.977 4.742 1.00 0.00 H new ATOM 0 HB2 PRO A 35 5.044 10.195 7.126 1.00 0.00 H new ATOM 0 HB3 PRO A 35 6.697 10.137 6.545 1.00 0.00 H new ATOM 0 HG2 PRO A 35 4.749 12.459 6.470 1.00 0.00 H new ATOM 0 HG3 PRO A 35 6.485 12.497 6.707 1.00 0.00 H new ATOM 0 HD2 PRO A 35 5.213 12.996 4.253 1.00 0.00 H new ATOM 0 HD3 PRO A 35 6.904 12.566 4.419 1.00 0.00 H new ATOM 491 N TRP A 36 3.230 8.545 4.918 1.00 0.00 N ATOM 492 CA TRP A 36 1.828 8.192 4.775 1.00 0.00 C ATOM 493 C TRP A 36 1.060 8.414 6.065 1.00 0.00 C ATOM 494 O TRP A 36 1.353 7.730 7.048 1.00 0.00 O ATOM 495 CB TRP A 36 1.728 6.712 4.432 1.00 0.00 C ATOM 496 CG TRP A 36 2.487 6.313 3.224 1.00 0.00 C ATOM 497 CD1 TRP A 36 1.965 6.176 1.992 1.00 0.00 C ATOM 498 CD2 TRP A 36 3.866 5.872 3.138 1.00 0.00 C ATOM 499 NE1 TRP A 36 2.930 5.711 1.131 1.00 0.00 N ATOM 500 CE2 TRP A 36 4.080 5.376 1.826 1.00 0.00 C ATOM 501 CE3 TRP A 36 4.927 5.751 4.058 1.00 0.00 C ATOM 502 CZ2 TRP A 36 5.243 4.675 1.500 1.00 0.00 C ATOM 503 CZ3 TRP A 36 6.151 5.177 3.693 1.00 0.00 C ATOM 504 CH2 TRP A 36 6.300 4.611 2.422 1.00 0.00 C ATOM 0 H TRP A 36 3.845 7.734 4.979 1.00 0.00 H new ATOM 0 HA TRP A 36 1.403 8.822 3.993 1.00 0.00 H new ATOM 0 HB2 TRP A 36 2.086 6.129 5.281 1.00 0.00 H new ATOM 0 HB3 TRP A 36 0.679 6.454 4.289 1.00 0.00 H new ATOM 0 HD1 TRP A 36 0.943 6.398 1.721 1.00 0.00 H new ATOM 0 HE1 TRP A 36 2.815 5.625 0.121 1.00 0.00 H new ATOM 0 HE3 TRP A 36 4.793 6.109 5.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 5.329 4.184 0.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.976 5.171 4.389 1.00 0.00 H new ATOM 0 HH2 TRP A 36 7.226 4.126 2.151 1.00 0.00 H new ATOM 515 N SER A 37 0.038 9.256 6.011 1.00 0.00 N ATOM 516 CA SER A 37 -0.858 9.569 7.105 1.00 0.00 C ATOM 517 C SER A 37 -0.142 10.483 8.097 1.00 0.00 C ATOM 518 O SER A 37 0.015 11.638 7.657 1.00 0.00 O ATOM 519 CB SER A 37 -1.467 8.310 7.736 1.00 0.00 C ATOM 520 OG SER A 37 -2.036 7.489 6.717 1.00 0.00 O ATOM 521 OXT SER A 37 0.774 9.979 8.781 1.00 0.00 O ATOM 0 H SER A 37 -0.197 9.763 5.158 1.00 0.00 H new ATOM 0 HA SER A 37 -1.720 10.116 6.724 1.00 0.00 H new ATOM 0 HB2 SER A 37 -0.700 7.756 8.277 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.231 8.588 8.461 1.00 0.00 H new ATOM 0 HG SER A 37 -2.423 6.685 7.123 1.00 0.00 H new TER 527 SER A 37