USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 245 hydrogens (21 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 NoAdj-H: A 2 HYP H : A 2 HYP N : A 1 GLY C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 LYS C :(H bumps) USER MOD NoAdj-H: A 29 HYP H : A 29 HYP N : A 28 ALA C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -126:sc= 0.0822 (180deg=0) USER MOD Single : A 2 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.00518 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS :FLIP no HE2:sc= -11.4! C(o=-13!,f=-11!) USER MOD Single : A 20 ASN : amide:sc= -0.215 X(o=-0.21,f=-0.059) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HYP OD1 : rot -23:sc= 0.507 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 111:sc= 0.779 USER MOD Single : A 32 ASN : amide:sc= 0.0123 K(o=0.012,f=-16!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.108 -7.492 -4.099 1.00 0.00 N ATOM 2 CA GLY A 1 13.182 -6.548 -3.663 1.00 0.00 C ATOM 3 C GLY A 1 12.568 -5.466 -2.767 1.00 0.00 C ATOM 4 O GLY A 1 11.541 -5.688 -2.155 1.00 0.00 O ATOM 0 H1 GLY A 1 12.384 -8.466 -3.860 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.219 -7.255 -3.614 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.973 -7.413 -5.127 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.959 -7.087 -3.122 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.657 -6.092 -4.532 1.00 0.00 H new HETATM 10 N HYP A 2 13.211 -4.321 -2.715 1.00 0.00 N HETATM 11 CA HYP A 2 12.703 -3.198 -1.881 1.00 0.00 C HETATM 12 C HYP A 2 11.444 -2.580 -2.509 1.00 0.00 C HETATM 13 O HYP A 2 11.423 -1.414 -2.859 1.00 0.00 O HETATM 14 CB HYP A 2 13.858 -2.200 -1.890 1.00 0.00 C HETATM 15 CG HYP A 2 14.615 -2.485 -3.150 1.00 0.00 C HETATM 16 CD HYP A 2 14.453 -3.963 -3.414 1.00 0.00 C HETATM 17 OD1 HYP A 2 15.994 -2.115 -3.028 1.00 0.00 O HETATM 0 HD23 HYP A 2 15.302 -4.531 -3.033 1.00 0.00 H new HETATM 0 HD22 HYP A 2 14.383 -4.171 -4.482 1.00 0.00 H new HETATM 0 HG HYP A 2 14.228 -1.898 -3.983 1.00 0.00 H new HETATM 0 HD1 HYP A 2 16.462 -2.315 -3.866 1.00 0.00 H new HETATM 0 HB3 HYP A 2 13.491 -1.174 -1.875 1.00 0.00 H new HETATM 0 HB2 HYP A 2 14.493 -2.325 -1.013 1.00 0.00 H new HETATM 0 HA HYP A 2 12.416 -3.509 -0.876 1.00 0.00 H new ATOM 25 N SER A 3 10.398 -3.346 -2.661 1.00 0.00 N ATOM 26 CA SER A 3 9.148 -2.797 -3.268 1.00 0.00 C ATOM 27 C SER A 3 8.030 -2.752 -2.220 1.00 0.00 C ATOM 28 O SER A 3 7.452 -1.715 -1.966 1.00 0.00 O ATOM 29 CB SER A 3 8.778 -3.749 -4.420 1.00 0.00 C ATOM 30 OG SER A 3 9.571 -4.937 -4.361 1.00 0.00 O ATOM 0 H SER A 3 10.353 -4.329 -2.392 1.00 0.00 H new ATOM 0 HA SER A 3 9.289 -1.779 -3.632 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.721 -4.007 -4.361 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.931 -3.249 -5.376 1.00 0.00 H new ATOM 0 HG SER A 3 9.323 -5.533 -5.099 1.00 0.00 H new ATOM 36 N PHE A 4 7.724 -3.869 -1.607 1.00 0.00 N ATOM 37 CA PHE A 4 6.640 -3.889 -0.574 1.00 0.00 C ATOM 38 C PHE A 4 7.042 -4.764 0.612 1.00 0.00 C ATOM 39 O PHE A 4 7.848 -5.665 0.488 1.00 0.00 O ATOM 40 CB PHE A 4 5.404 -4.481 -1.269 1.00 0.00 C ATOM 41 CG PHE A 4 5.790 -5.693 -2.096 1.00 0.00 C ATOM 42 CD1 PHE A 4 6.011 -6.928 -1.475 1.00 0.00 C ATOM 43 CD2 PHE A 4 5.939 -5.572 -3.483 1.00 0.00 C ATOM 44 CE1 PHE A 4 6.367 -8.042 -2.241 1.00 0.00 C ATOM 45 CE2 PHE A 4 6.293 -6.686 -4.248 1.00 0.00 C ATOM 46 CZ PHE A 4 6.514 -7.920 -3.627 1.00 0.00 C ATOM 0 H PHE A 4 8.177 -4.767 -1.776 1.00 0.00 H new ATOM 0 HA PHE A 4 6.447 -2.889 -0.187 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.661 -4.764 -0.524 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.944 -3.728 -1.909 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.906 -7.020 -0.404 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.780 -4.617 -3.962 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.529 -8.997 -1.763 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.396 -6.595 -5.319 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.798 -8.778 -4.218 1.00 0.00 H new ATOM 56 N CYS A 5 6.471 -4.517 1.762 1.00 0.00 N ATOM 57 CA CYS A 5 6.802 -5.348 2.960 1.00 0.00 C ATOM 58 C CYS A 5 5.869 -6.557 3.005 1.00 0.00 C ATOM 59 O CYS A 5 6.296 -7.672 3.222 1.00 0.00 O ATOM 60 CB CYS A 5 6.565 -4.455 4.181 1.00 0.00 C ATOM 61 SG CYS A 5 7.181 -2.783 3.859 1.00 0.00 S ATOM 0 H CYS A 5 5.789 -3.776 1.924 1.00 0.00 H new ATOM 0 HA CYS A 5 7.830 -5.710 2.933 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.501 -4.420 4.414 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.069 -4.875 5.052 1.00 0.00 H new ATOM 66 N LYS A 6 4.593 -6.338 2.787 1.00 0.00 N ATOM 67 CA LYS A 6 3.622 -7.471 2.799 1.00 0.00 C ATOM 68 C LYS A 6 3.475 -8.019 1.374 1.00 0.00 C ATOM 69 O LYS A 6 3.944 -9.097 1.068 1.00 0.00 O ATOM 70 CB LYS A 6 2.299 -6.878 3.311 1.00 0.00 C ATOM 71 CG LYS A 6 2.514 -6.253 4.697 1.00 0.00 C ATOM 72 CD LYS A 6 2.354 -7.333 5.777 1.00 0.00 C ATOM 73 CE LYS A 6 3.061 -6.890 7.069 1.00 0.00 C ATOM 74 NZ LYS A 6 1.970 -6.518 8.015 1.00 0.00 N ATOM 0 H LYS A 6 4.185 -5.422 2.601 1.00 0.00 H new ATOM 0 HA LYS A 6 3.943 -8.298 3.433 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.934 -6.124 2.614 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.538 -7.656 3.366 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.507 -5.808 4.757 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.795 -5.450 4.861 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.296 -7.510 5.973 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.775 -8.275 5.426 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.675 -7.694 7.475 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.724 -6.045 6.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.384 -6.206 8.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.406 -5.745 7.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.359 -7.343 8.181 1.00 0.00 H new ATOM 88 N ALA A 7 2.844 -7.267 0.502 1.00 0.00 N ATOM 89 CA ALA A 7 2.664 -7.714 -0.922 1.00 0.00 C ATOM 90 C ALA A 7 1.957 -6.627 -1.741 1.00 0.00 C ATOM 91 O ALA A 7 0.979 -6.048 -1.303 1.00 0.00 O ATOM 92 CB ALA A 7 1.795 -8.968 -0.855 1.00 0.00 C ATOM 0 H ALA A 7 2.442 -6.354 0.716 1.00 0.00 H new ATOM 0 HA ALA A 7 3.622 -7.909 -1.403 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.625 -9.347 -1.863 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.301 -9.730 -0.262 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.839 -8.724 -0.393 1.00 0.00 H new ATOM 98 N ASP A 8 2.434 -6.366 -2.931 1.00 0.00 N ATOM 99 CA ASP A 8 1.803 -5.336 -3.797 1.00 0.00 C ATOM 100 C ASP A 8 0.955 -6.022 -4.859 1.00 0.00 C ATOM 101 O ASP A 8 1.056 -7.216 -5.066 1.00 0.00 O ATOM 102 CB ASP A 8 2.968 -4.570 -4.445 1.00 0.00 C ATOM 103 CG ASP A 8 3.252 -3.274 -3.672 1.00 0.00 C ATOM 104 OD1 ASP A 8 2.909 -3.203 -2.502 1.00 0.00 O ATOM 105 OD2 ASP A 8 3.823 -2.375 -4.261 1.00 0.00 O ATOM 0 H ASP A 8 3.244 -6.831 -3.341 1.00 0.00 H new ATOM 0 HA ASP A 8 1.152 -4.664 -3.238 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.860 -5.196 -4.459 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.726 -4.337 -5.482 1.00 0.00 H new ATOM 110 N GLU A 9 0.104 -5.272 -5.513 1.00 0.00 N ATOM 111 CA GLU A 9 -0.794 -5.850 -6.566 1.00 0.00 C ATOM 112 C GLU A 9 -1.620 -7.013 -5.993 1.00 0.00 C ATOM 113 O GLU A 9 -2.197 -7.800 -6.724 1.00 0.00 O ATOM 114 CB GLU A 9 0.129 -6.338 -7.692 1.00 0.00 C ATOM 115 CG GLU A 9 1.013 -5.188 -8.192 1.00 0.00 C ATOM 116 CD GLU A 9 2.088 -5.736 -9.133 1.00 0.00 C ATOM 117 OE1 GLU A 9 1.730 -6.298 -10.153 1.00 0.00 O ATOM 118 OE2 GLU A 9 3.259 -5.589 -8.819 1.00 0.00 O ATOM 0 H GLU A 9 -0.010 -4.270 -5.362 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.505 -5.110 -6.933 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.753 -7.155 -7.331 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.467 -6.732 -8.515 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.404 -4.448 -8.711 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.479 -4.681 -7.347 1.00 0.00 H new ATOM 125 N LYS A 10 -1.696 -7.118 -4.689 1.00 0.00 N ATOM 126 CA LYS A 10 -2.492 -8.205 -4.057 1.00 0.00 C ATOM 127 C LYS A 10 -3.641 -7.575 -3.266 1.00 0.00 C ATOM 128 O LYS A 10 -3.526 -6.452 -2.808 1.00 0.00 O ATOM 129 CB LYS A 10 -1.513 -8.929 -3.127 1.00 0.00 C ATOM 130 CG LYS A 10 -0.576 -9.810 -3.961 1.00 0.00 C ATOM 131 CD LYS A 10 -1.214 -11.192 -4.182 1.00 0.00 C ATOM 132 CE LYS A 10 -1.143 -11.571 -5.668 1.00 0.00 C ATOM 133 NZ LYS A 10 -0.567 -12.944 -5.701 1.00 0.00 N ATOM 0 H LYS A 10 -1.234 -6.488 -4.033 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.929 -8.896 -4.778 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.935 -8.204 -2.554 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.060 -9.539 -2.409 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.375 -9.335 -4.921 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.382 -9.919 -3.453 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.697 -11.941 -3.582 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.252 -11.180 -3.850 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.132 -11.549 -6.126 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.519 -10.870 -6.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.491 -13.265 -6.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.378 -12.935 -5.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.185 -13.593 -5.173 1.00 0.00 H new HETATM 147 N HYP A 11 -4.721 -8.298 -3.157 1.00 0.00 N HETATM 148 CA HYP A 11 -5.910 -7.783 -2.436 1.00 0.00 C HETATM 149 C HYP A 11 -5.664 -7.645 -0.923 1.00 0.00 C HETATM 150 O HYP A 11 -4.827 -8.311 -0.342 1.00 0.00 O HETATM 151 CB HYP A 11 -6.984 -8.822 -2.727 1.00 0.00 C HETATM 152 CG HYP A 11 -6.235 -10.076 -3.033 1.00 0.00 C HETATM 153 CD HYP A 11 -4.945 -9.641 -3.686 1.00 0.00 C HETATM 154 OD1 HYP A 11 -6.990 -10.936 -3.891 1.00 0.00 O HETATM 0 HD23 HYP A 11 -5.030 -9.634 -4.773 1.00 0.00 H new HETATM 0 HD22 HYP A 11 -4.124 -10.312 -3.435 1.00 0.00 H new HETATM 0 HG HYP A 11 -6.043 -10.653 -2.128 1.00 0.00 H new HETATM 0 HD1 HYP A 11 -6.474 -11.748 -4.076 1.00 0.00 H new HETATM 0 HB3 HYP A 11 -7.646 -8.956 -1.871 1.00 0.00 H new HETATM 0 HB2 HYP A 11 -7.608 -8.520 -3.568 1.00 0.00 H new HETATM 0 HA HYP A 11 -6.183 -6.780 -2.762 1.00 0.00 H new ATOM 162 N CYS A 12 -6.413 -6.775 -0.299 1.00 0.00 N ATOM 163 CA CYS A 12 -6.294 -6.536 1.172 1.00 0.00 C ATOM 164 C CYS A 12 -7.610 -5.930 1.676 1.00 0.00 C ATOM 165 O CYS A 12 -8.621 -6.014 1.003 1.00 0.00 O ATOM 166 CB CYS A 12 -5.131 -5.550 1.330 1.00 0.00 C ATOM 167 SG CYS A 12 -5.485 -4.024 0.415 1.00 0.00 S ATOM 0 H CYS A 12 -7.122 -6.204 -0.760 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.109 -7.445 1.744 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.976 -5.324 2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.209 -6.000 0.961 1.00 0.00 H new ATOM 172 N GLU A 13 -7.625 -5.325 2.835 1.00 0.00 N ATOM 173 CA GLU A 13 -8.902 -4.729 3.334 1.00 0.00 C ATOM 174 C GLU A 13 -8.706 -3.247 3.690 1.00 0.00 C ATOM 175 O GLU A 13 -9.466 -2.394 3.267 1.00 0.00 O ATOM 176 CB GLU A 13 -9.263 -5.550 4.574 1.00 0.00 C ATOM 177 CG GLU A 13 -10.731 -5.310 4.943 1.00 0.00 C ATOM 178 CD GLU A 13 -11.483 -6.637 5.014 1.00 0.00 C ATOM 179 OE1 GLU A 13 -11.457 -7.256 6.063 1.00 0.00 O ATOM 180 OE2 GLU A 13 -12.092 -7.007 4.030 1.00 0.00 O ATOM 0 H GLU A 13 -6.820 -5.218 3.452 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.692 -4.760 2.584 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -9.095 -6.610 4.382 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.618 -5.271 5.407 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -10.793 -4.797 5.903 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.197 -4.659 4.203 1.00 0.00 H new ATOM 187 N TYR A 14 -7.702 -2.931 4.463 1.00 0.00 N ATOM 188 CA TYR A 14 -7.474 -1.503 4.838 1.00 0.00 C ATOM 189 C TYR A 14 -6.232 -0.963 4.127 1.00 0.00 C ATOM 190 O TYR A 14 -5.395 -1.713 3.660 1.00 0.00 O ATOM 191 CB TYR A 14 -7.274 -1.511 6.358 1.00 0.00 C ATOM 192 CG TYR A 14 -8.591 -1.817 7.038 1.00 0.00 C ATOM 193 CD1 TYR A 14 -9.510 -0.789 7.282 1.00 0.00 C ATOM 194 CD2 TYR A 14 -8.892 -3.128 7.423 1.00 0.00 C ATOM 195 CE1 TYR A 14 -10.727 -1.073 7.914 1.00 0.00 C ATOM 196 CE2 TYR A 14 -10.109 -3.412 8.051 1.00 0.00 C ATOM 197 CZ TYR A 14 -11.026 -2.385 8.296 1.00 0.00 C ATOM 198 OH TYR A 14 -12.225 -2.667 8.915 1.00 0.00 O ATOM 0 H TYR A 14 -7.032 -3.595 4.850 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.306 -0.862 4.548 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.528 -2.257 6.634 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.896 -0.544 6.691 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -9.280 0.223 6.983 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.184 -3.921 7.235 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -11.434 -0.280 8.106 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.341 -4.425 8.347 1.00 0.00 H new ATOM 0 HH TYR A 14 -12.274 -3.626 9.113 1.00 0.00 H new ATOM 208 N HIS A 15 -6.098 0.339 4.037 1.00 0.00 N ATOM 209 CA HIS A 15 -4.900 0.912 3.347 1.00 0.00 C ATOM 210 C HIS A 15 -3.629 0.622 4.156 1.00 0.00 C ATOM 211 O HIS A 15 -2.537 0.615 3.620 1.00 0.00 O ATOM 212 CB HIS A 15 -5.158 2.417 3.230 1.00 0.00 C ATOM 213 CG HIS A 15 -6.104 2.655 2.089 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.894 2.957 0.767 1.00 0.00 N flip ATOM 215 CD2 HIS A 15 -7.474 2.550 2.240 1.00 0.00 C flip ATOM 216 CE1 HIS A 15 -7.113 3.040 0.109 1.00 0.00 C flip ATOM 217 NE2 HIS A 15 -8.029 2.783 1.041 1.00 0.00 N flip ATOM 0 H HIS A 15 -6.758 1.023 4.407 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.748 0.469 2.363 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.581 2.801 4.158 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.222 2.949 3.062 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -4.981 3.099 0.334 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.001 2.322 3.155 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.282 3.265 -0.934 1.00 0.00 H new ATOM 225 N ALA A 16 -3.767 0.364 5.437 1.00 0.00 N ATOM 226 CA ALA A 16 -2.574 0.061 6.284 1.00 0.00 C ATOM 227 C ALA A 16 -2.068 -1.374 6.042 1.00 0.00 C ATOM 228 O ALA A 16 -1.003 -1.737 6.504 1.00 0.00 O ATOM 229 CB ALA A 16 -3.058 0.222 7.728 1.00 0.00 C ATOM 0 H ALA A 16 -4.659 0.351 5.931 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.740 0.723 6.052 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.235 0.015 8.413 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.411 1.242 7.882 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.873 -0.476 7.919 1.00 0.00 H new ATOM 235 N ASP A 17 -2.802 -2.193 5.321 1.00 0.00 N ATOM 236 CA ASP A 17 -2.340 -3.605 5.061 1.00 0.00 C ATOM 237 C ASP A 17 -1.182 -3.623 4.045 1.00 0.00 C ATOM 238 O ASP A 17 -1.167 -4.432 3.136 1.00 0.00 O ATOM 239 CB ASP A 17 -3.559 -4.322 4.467 1.00 0.00 C ATOM 240 CG ASP A 17 -4.473 -4.840 5.577 1.00 0.00 C ATOM 241 OD1 ASP A 17 -3.988 -5.558 6.435 1.00 0.00 O ATOM 242 OD2 ASP A 17 -5.651 -4.525 5.536 1.00 0.00 O ATOM 0 H ASP A 17 -3.699 -1.949 4.901 1.00 0.00 H new ATOM 0 HA ASP A 17 -1.976 -4.081 5.972 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.112 -3.638 3.823 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.230 -5.152 3.842 1.00 0.00 H new ATOM 247 N CYS A 18 -0.220 -2.744 4.180 1.00 0.00 N ATOM 248 CA CYS A 18 0.924 -2.713 3.210 1.00 0.00 C ATOM 249 C CYS A 18 1.884 -1.573 3.575 1.00 0.00 C ATOM 250 O CYS A 18 1.758 -0.963 4.617 1.00 0.00 O ATOM 251 CB CYS A 18 0.269 -2.443 1.850 1.00 0.00 C ATOM 252 SG CYS A 18 0.680 -3.784 0.712 1.00 0.00 S ATOM 0 H CYS A 18 -0.175 -2.044 4.921 1.00 0.00 H new ATOM 0 HA CYS A 18 1.504 -3.636 3.212 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.812 -2.366 1.963 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.616 -1.491 1.449 1.00 0.00 H new ATOM 257 N CYS A 19 2.832 -1.268 2.724 1.00 0.00 N ATOM 258 CA CYS A 19 3.782 -0.151 3.036 1.00 0.00 C ATOM 259 C CYS A 19 3.580 1.033 2.078 1.00 0.00 C ATOM 260 O CYS A 19 4.290 2.016 2.156 1.00 0.00 O ATOM 261 CB CYS A 19 5.185 -0.741 2.875 1.00 0.00 C ATOM 262 SG CYS A 19 5.655 -1.581 4.406 1.00 0.00 S ATOM 0 H CYS A 19 2.990 -1.739 1.833 1.00 0.00 H new ATOM 0 HA CYS A 19 3.619 0.236 4.042 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.204 -1.442 2.041 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.900 0.048 2.645 1.00 0.00 H new ATOM 267 N ASN A 20 2.621 0.956 1.188 1.00 0.00 N ATOM 268 CA ASN A 20 2.386 2.092 0.243 1.00 0.00 C ATOM 269 C ASN A 20 0.917 2.517 0.319 1.00 0.00 C ATOM 270 O ASN A 20 0.584 3.493 0.957 1.00 0.00 O ATOM 271 CB ASN A 20 2.736 1.567 -1.166 1.00 0.00 C ATOM 272 CG ASN A 20 3.824 0.501 -1.082 1.00 0.00 C ATOM 273 OD1 ASN A 20 4.999 0.811 -1.109 1.00 0.00 O ATOM 274 ND2 ASN A 20 3.481 -0.750 -0.968 1.00 0.00 N ATOM 0 H ASN A 20 1.994 0.160 1.075 1.00 0.00 H new ATOM 0 HA ASN A 20 2.995 2.962 0.488 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.846 1.150 -1.637 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.073 2.391 -1.795 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.199 -1.472 -0.901 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.495 -1.008 -0.945 1.00 0.00 H new ATOM 281 N CYS A 21 0.030 1.785 -0.316 1.00 0.00 N ATOM 282 CA CYS A 21 -1.419 2.153 -0.259 1.00 0.00 C ATOM 283 C CYS A 21 -2.289 0.958 -0.669 1.00 0.00 C ATOM 284 O CYS A 21 -1.971 0.242 -1.599 1.00 0.00 O ATOM 285 CB CYS A 21 -1.573 3.310 -1.256 1.00 0.00 C ATOM 286 SG CYS A 21 -3.289 3.886 -1.251 1.00 0.00 S ATOM 0 H CYS A 21 0.247 0.955 -0.867 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.735 2.438 0.744 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.903 4.127 -0.988 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.291 2.982 -2.257 1.00 0.00 H new ATOM 291 N CYS A 22 -3.387 0.741 0.006 1.00 0.00 N ATOM 292 CA CYS A 22 -4.288 -0.401 -0.356 1.00 0.00 C ATOM 293 C CYS A 22 -5.635 0.147 -0.829 1.00 0.00 C ATOM 294 O CYS A 22 -6.541 0.337 -0.045 1.00 0.00 O ATOM 295 CB CYS A 22 -4.467 -1.220 0.926 1.00 0.00 C ATOM 296 SG CYS A 22 -3.830 -2.897 0.672 1.00 0.00 S ATOM 0 H CYS A 22 -3.702 1.305 0.795 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.874 -1.012 -1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.940 -0.741 1.751 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.521 -1.259 1.200 1.00 0.00 H new ATOM 301 N LEU A 23 -5.776 0.404 -2.100 1.00 0.00 N ATOM 302 CA LEU A 23 -7.072 0.948 -2.610 1.00 0.00 C ATOM 303 C LEU A 23 -8.048 -0.207 -2.839 1.00 0.00 C ATOM 304 O LEU A 23 -7.681 -1.341 -2.669 1.00 0.00 O ATOM 305 CB LEU A 23 -6.724 1.663 -3.916 1.00 0.00 C ATOM 306 CG LEU A 23 -7.006 3.165 -3.768 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.181 3.743 -2.608 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.615 3.876 -5.063 1.00 0.00 C ATOM 0 H LEU A 23 -5.055 0.263 -2.807 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.552 1.634 -1.912 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.675 1.502 -4.163 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.312 1.251 -4.736 1.00 0.00 H new ATOM 0 HG LEU A 23 -8.066 3.314 -3.563 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.387 4.809 -2.510 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.450 3.235 -1.682 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.120 3.596 -2.808 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.812 4.944 -4.966 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.554 3.719 -5.258 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.199 3.473 -5.890 1.00 0.00 H new ATOM 320 N SER A 24 -9.269 0.094 -3.225 1.00 0.00 N ATOM 321 CA SER A 24 -10.341 -0.943 -3.471 1.00 0.00 C ATOM 322 C SER A 24 -9.914 -2.393 -3.136 1.00 0.00 C ATOM 323 O SER A 24 -9.948 -3.275 -3.976 1.00 0.00 O ATOM 324 CB SER A 24 -10.650 -0.813 -4.961 1.00 0.00 C ATOM 325 OG SER A 24 -10.681 0.568 -5.324 1.00 0.00 O ATOM 0 H SER A 24 -9.582 1.051 -3.387 1.00 0.00 H new ATOM 0 HA SER A 24 -11.196 -0.762 -2.819 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.894 -1.337 -5.547 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.609 -1.280 -5.186 1.00 0.00 H new ATOM 0 HG SER A 24 -10.878 0.650 -6.281 1.00 0.00 H new ATOM 331 N GLY A 25 -9.556 -2.646 -1.901 1.00 0.00 N ATOM 332 CA GLY A 25 -9.166 -4.026 -1.476 1.00 0.00 C ATOM 333 C GLY A 25 -7.889 -4.528 -2.185 1.00 0.00 C ATOM 334 O GLY A 25 -7.729 -5.720 -2.343 1.00 0.00 O ATOM 0 H GLY A 25 -9.517 -1.946 -1.160 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.007 -4.039 -0.398 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.987 -4.712 -1.685 1.00 0.00 H new ATOM 338 N ILE A 26 -6.971 -3.669 -2.589 1.00 0.00 N ATOM 339 CA ILE A 26 -5.705 -4.157 -3.255 1.00 0.00 C ATOM 340 C ILE A 26 -4.510 -3.291 -2.842 1.00 0.00 C ATOM 341 O ILE A 26 -4.631 -2.092 -2.684 1.00 0.00 O ATOM 342 CB ILE A 26 -5.891 -4.011 -4.778 1.00 0.00 C ATOM 343 CG1 ILE A 26 -7.365 -4.161 -5.175 1.00 0.00 C ATOM 344 CG2 ILE A 26 -5.046 -5.069 -5.498 1.00 0.00 C ATOM 345 CD1 ILE A 26 -7.770 -5.637 -5.174 1.00 0.00 C ATOM 0 H ILE A 26 -7.042 -2.656 -2.488 1.00 0.00 H new ATOM 0 HA ILE A 26 -5.517 -5.190 -2.963 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.564 -3.014 -5.072 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -7.994 -3.604 -4.480 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -7.527 -3.733 -6.164 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.176 -4.967 -6.575 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.995 -4.929 -5.245 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.365 -6.063 -5.186 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.819 -5.727 -5.458 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.153 -6.184 -5.887 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.627 -6.053 -4.177 1.00 0.00 H new ATOM 357 N CYS A 27 -3.341 -3.873 -2.719 1.00 0.00 N ATOM 358 CA CYS A 27 -2.143 -3.048 -2.371 1.00 0.00 C ATOM 359 C CYS A 27 -1.547 -2.457 -3.652 1.00 0.00 C ATOM 360 O CYS A 27 -0.961 -3.160 -4.451 1.00 0.00 O ATOM 361 CB CYS A 27 -1.138 -3.997 -1.707 1.00 0.00 C ATOM 362 SG CYS A 27 0.263 -3.020 -1.109 1.00 0.00 S ATOM 0 H CYS A 27 -3.166 -4.870 -2.843 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.399 -2.225 -1.704 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.609 -4.530 -0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.799 -4.749 -2.419 1.00 0.00 H new ATOM 367 N ALA A 28 -1.700 -1.175 -3.855 1.00 0.00 N ATOM 368 CA ALA A 28 -1.146 -0.539 -5.088 1.00 0.00 C ATOM 369 C ALA A 28 -0.457 0.792 -4.745 1.00 0.00 C ATOM 370 O ALA A 28 -1.113 1.739 -4.339 1.00 0.00 O ATOM 371 CB ALA A 28 -2.359 -0.306 -5.996 1.00 0.00 C ATOM 0 H ALA A 28 -2.185 -0.540 -3.221 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.393 -1.163 -5.569 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.033 0.160 -6.926 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.837 -1.260 -6.217 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.070 0.348 -5.492 1.00 0.00 H new HETATM 377 N HYP A 29 0.838 0.829 -4.924 1.00 0.00 N HETATM 378 CA HYP A 29 1.619 2.062 -4.639 1.00 0.00 C HETATM 379 C HYP A 29 1.306 3.151 -5.675 1.00 0.00 C HETATM 380 O HYP A 29 2.084 3.418 -6.576 1.00 0.00 O HETATM 381 CB HYP A 29 3.067 1.600 -4.731 1.00 0.00 C HETATM 382 CG HYP A 29 3.037 0.395 -5.621 1.00 0.00 C HETATM 383 CD HYP A 29 1.699 -0.263 -5.395 1.00 0.00 C HETATM 384 OD1 HYP A 29 3.208 0.751 -6.995 1.00 0.00 O HETATM 0 HD23 HYP A 29 1.768 -1.063 -4.658 1.00 0.00 H new HETATM 0 HD22 HYP A 29 1.313 -0.707 -6.312 1.00 0.00 H new HETATM 0 HG HYP A 29 3.857 -0.282 -5.383 1.00 0.00 H new HETATM 0 HD1 HYP A 29 2.945 1.686 -7.126 1.00 0.00 H new HETATM 0 HB3 HYP A 29 3.704 2.381 -5.146 1.00 0.00 H new HETATM 0 HB2 HYP A 29 3.465 1.353 -3.747 1.00 0.00 H new HETATM 0 HA HYP A 29 1.387 2.504 -3.670 1.00 0.00 H new ATOM 392 N SER A 30 0.170 3.784 -5.551 1.00 0.00 N ATOM 393 CA SER A 30 -0.204 4.858 -6.522 1.00 0.00 C ATOM 394 C SER A 30 -0.233 6.232 -5.836 1.00 0.00 C ATOM 395 O SER A 30 -0.328 6.332 -4.630 1.00 0.00 O ATOM 396 CB SER A 30 -1.599 4.480 -7.017 1.00 0.00 C ATOM 397 OG SER A 30 -1.485 3.571 -8.113 1.00 0.00 O ATOM 0 H SER A 30 -0.517 3.605 -4.819 1.00 0.00 H new ATOM 0 HA SER A 30 0.516 4.933 -7.337 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.172 4.023 -6.210 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.141 5.373 -7.326 1.00 0.00 H new ATOM 0 HG SER A 30 -2.380 3.327 -8.430 1.00 0.00 H new ATOM 403 N THR A 31 -0.148 7.291 -6.600 1.00 0.00 N ATOM 404 CA THR A 31 -0.169 8.660 -5.999 1.00 0.00 C ATOM 405 C THR A 31 -1.615 9.153 -5.816 1.00 0.00 C ATOM 406 O THR A 31 -2.489 8.855 -6.610 1.00 0.00 O ATOM 407 CB THR A 31 0.582 9.544 -7.002 1.00 0.00 C ATOM 408 OG1 THR A 31 0.307 9.095 -8.325 1.00 0.00 O ATOM 409 CG2 THR A 31 2.086 9.457 -6.744 1.00 0.00 C ATOM 0 H THR A 31 -0.065 7.267 -7.616 1.00 0.00 H new ATOM 0 HA THR A 31 0.291 8.680 -5.011 1.00 0.00 H new ATOM 0 HB THR A 31 0.254 10.577 -6.886 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.240 9.762 -8.790 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.615 10.087 -7.459 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.302 9.798 -5.731 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.415 8.424 -6.857 1.00 0.00 H new ATOM 417 N ASN A 32 -1.863 9.914 -4.781 1.00 0.00 N ATOM 418 CA ASN A 32 -3.240 10.442 -4.542 1.00 0.00 C ATOM 419 C ASN A 32 -3.200 11.975 -4.506 1.00 0.00 C ATOM 420 O ASN A 32 -2.184 12.567 -4.180 1.00 0.00 O ATOM 421 CB ASN A 32 -3.658 9.875 -3.178 1.00 0.00 C ATOM 422 CG ASN A 32 -5.094 10.285 -2.849 1.00 0.00 C ATOM 423 OD1 ASN A 32 -5.776 10.898 -3.652 1.00 0.00 O ATOM 424 ND2 ASN A 32 -5.587 9.968 -1.693 1.00 0.00 N ATOM 0 H ASN A 32 -1.168 10.193 -4.088 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.943 10.154 -5.324 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.576 8.788 -3.188 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -2.983 10.238 -2.403 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.544 10.231 -1.457 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.018 9.455 -1.019 1.00 0.00 H new ATOM 431 N TRP A 33 -4.288 12.614 -4.846 1.00 0.00 N ATOM 432 CA TRP A 33 -4.325 14.110 -4.850 1.00 0.00 C ATOM 433 C TRP A 33 -5.431 14.620 -3.930 1.00 0.00 C ATOM 434 O TRP A 33 -5.179 15.322 -2.970 1.00 0.00 O ATOM 435 CB TRP A 33 -4.637 14.552 -6.301 1.00 0.00 C ATOM 436 CG TRP A 33 -4.561 13.391 -7.247 1.00 0.00 C ATOM 437 CD1 TRP A 33 -5.597 12.588 -7.582 1.00 0.00 C ATOM 438 CD2 TRP A 33 -3.405 12.891 -7.973 1.00 0.00 C ATOM 439 NE1 TRP A 33 -5.145 11.616 -8.454 1.00 0.00 N ATOM 440 CE2 TRP A 33 -3.801 11.765 -8.735 1.00 0.00 C ATOM 441 CE3 TRP A 33 -2.060 13.301 -8.042 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -2.893 11.077 -9.538 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -1.146 12.609 -8.850 1.00 0.00 C ATOM 444 CH2 TRP A 33 -1.563 11.498 -9.595 1.00 0.00 C ATOM 0 H TRP A 33 -5.160 12.163 -5.123 1.00 0.00 H new ATOM 0 HA TRP A 33 -3.374 14.511 -4.500 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -5.632 14.995 -6.343 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -3.931 15.323 -6.609 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -6.612 12.690 -7.226 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -5.732 10.878 -8.843 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -1.730 14.155 -7.469 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -3.217 10.222 -10.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.117 12.934 -8.898 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -0.855 10.967 -10.214 1.00 0.00 H new ATOM 455 N ILE A 34 -6.660 14.300 -4.248 1.00 0.00 N ATOM 456 CA ILE A 34 -7.807 14.797 -3.433 1.00 0.00 C ATOM 457 C ILE A 34 -8.764 13.657 -3.039 1.00 0.00 C ATOM 458 O ILE A 34 -9.934 13.891 -2.785 1.00 0.00 O ATOM 459 CB ILE A 34 -8.510 15.808 -4.356 1.00 0.00 C ATOM 460 CG1 ILE A 34 -9.073 15.078 -5.587 1.00 0.00 C ATOM 461 CG2 ILE A 34 -7.514 16.881 -4.803 1.00 0.00 C ATOM 462 CD1 ILE A 34 -9.332 16.072 -6.720 1.00 0.00 C ATOM 0 H ILE A 34 -6.918 13.713 -5.041 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.479 15.238 -2.491 1.00 0.00 H new ATOM 0 HB ILE A 34 -9.327 16.283 -3.813 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -8.370 14.314 -5.918 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -9.999 14.567 -5.323 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.016 17.594 -5.456 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.124 17.402 -3.929 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.691 16.412 -5.343 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.730 15.542 -7.585 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -10.052 16.820 -6.390 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.398 16.563 -6.994 1.00 0.00 H new ATOM 474 N LEU A 35 -8.291 12.436 -2.971 1.00 0.00 N ATOM 475 CA LEU A 35 -9.195 11.313 -2.583 1.00 0.00 C ATOM 476 C LEU A 35 -9.007 10.980 -1.097 1.00 0.00 C ATOM 477 O LEU A 35 -7.959 10.509 -0.700 1.00 0.00 O ATOM 478 CB LEU A 35 -8.774 10.127 -3.462 1.00 0.00 C ATOM 479 CG LEU A 35 -9.870 9.821 -4.490 1.00 0.00 C ATOM 480 CD1 LEU A 35 -11.184 9.506 -3.774 1.00 0.00 C ATOM 481 CD2 LEU A 35 -10.068 11.028 -5.409 1.00 0.00 C ATOM 0 H LEU A 35 -7.325 12.172 -3.166 1.00 0.00 H new ATOM 0 HA LEU A 35 -10.247 11.562 -2.726 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.839 10.356 -3.973 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -8.591 9.250 -2.841 1.00 0.00 H new ATOM 0 HG LEU A 35 -9.568 8.958 -5.083 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -11.957 9.290 -4.511 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -11.047 8.640 -3.127 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -11.485 10.364 -3.173 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -10.848 10.806 -6.138 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -10.362 11.893 -4.815 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -9.136 11.246 -5.930 1.00 0.00 H new ATOM 493 N PRO A 36 -10.030 11.244 -0.318 1.00 0.00 N ATOM 494 CA PRO A 36 -9.962 10.968 1.138 1.00 0.00 C ATOM 495 C PRO A 36 -10.000 9.457 1.398 1.00 0.00 C ATOM 496 O PRO A 36 -11.034 8.822 1.274 1.00 0.00 O ATOM 497 CB PRO A 36 -11.206 11.657 1.692 1.00 0.00 C ATOM 498 CG PRO A 36 -12.160 11.725 0.543 1.00 0.00 C ATOM 499 CD PRO A 36 -11.329 11.812 -0.711 1.00 0.00 C ATOM 0 HA PRO A 36 -9.044 11.328 1.603 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.630 11.095 2.524 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.970 12.653 2.068 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.801 10.844 0.521 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.813 12.593 0.634 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.780 11.249 -1.528 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.227 12.842 -1.052 1.00 0.00 H new ATOM 507 N GLY A 37 -8.882 8.879 1.752 1.00 0.00 N ATOM 508 CA GLY A 37 -8.841 7.405 2.013 1.00 0.00 C ATOM 509 C GLY A 37 -7.385 6.929 2.089 1.00 0.00 C ATOM 510 O GLY A 37 -7.042 6.095 2.905 1.00 0.00 O ATOM 0 H GLY A 37 -7.992 9.363 1.872 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.356 7.178 2.946 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.366 6.872 1.221 1.00 0.00 H new ATOM 514 N CYS A 38 -6.528 7.449 1.248 1.00 0.00 N ATOM 515 CA CYS A 38 -5.094 7.019 1.276 1.00 0.00 C ATOM 516 C CYS A 38 -4.183 8.206 0.922 1.00 0.00 C ATOM 517 O CYS A 38 -3.865 8.372 -0.244 1.00 0.00 O ATOM 518 CB CYS A 38 -4.998 5.905 0.225 1.00 0.00 C ATOM 519 SG CYS A 38 -3.448 4.987 0.437 1.00 0.00 S ATOM 520 OXT CYS A 38 -3.827 8.937 1.825 1.00 0.00 O ATOM 0 H CYS A 38 -6.757 8.151 0.544 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.776 6.669 2.258 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.847 5.229 0.321 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.043 6.333 -0.776 1.00 0.00 H new TER 525 CYS A 38