USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 251 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 Set 1.1: A 11 GLN : amide:sc= -0.549 K(o=-1.3,f=-3.7!) USER MOD Set 1.2: A 12 ASN : amide:sc= -0.766 K(o=-1.3,f=-2.9) USER MOD Single : A 1 ASP N :NH3+ -178:sc= 0 (180deg=-0.00304) USER MOD Single : A 3 ASN : amide:sc= -0.882 K(o=-0.88,f=-7.1!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.871 K(o=-0.87,f=-4.7!) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.776 USER MOD Single : A 19 GLN : amide:sc= -0.0649 K(o=-0.065,f=-1.6!) USER MOD Single : A 24 GLN : amide:sc= -0.239 K(o=-0.24,f=-2.8!) USER MOD Single : A 28 MET CE :methyl 174:sc= -6.59! (180deg=-7!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -14.401 16.515 -2.211 1.00 0.00 N ATOM 2 CA ASP A 1 -13.062 16.984 -2.543 1.00 0.00 C ATOM 3 C ASP A 1 -12.038 15.866 -2.373 1.00 0.00 C ATOM 4 O ASP A 1 -11.213 15.627 -3.255 1.00 0.00 O ATOM 5 CB ASP A 1 -12.683 18.177 -1.664 1.00 0.00 C ATOM 6 CG ASP A 1 -13.488 19.418 -1.996 1.00 0.00 C ATOM 7 OD1 ASP A 1 -14.645 19.516 -1.536 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.961 20.292 -2.716 1.00 0.00 O ATOM 0 H1 ASP A 1 -15.086 17.282 -2.366 1.00 0.00 H new ATOM 0 H2 ASP A 1 -14.645 15.705 -2.816 1.00 0.00 H new ATOM 0 H3 ASP A 1 -14.429 16.223 -1.213 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.062 17.298 -3.587 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.837 17.917 -0.617 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.621 18.392 -1.786 1.00 0.00 H new ATOM 13 N VAL A 2 -12.097 15.186 -1.232 1.00 0.00 N ATOM 14 CA VAL A 2 -11.175 14.093 -0.946 1.00 0.00 C ATOM 15 C VAL A 2 -11.681 12.780 -1.532 1.00 0.00 C ATOM 16 O VAL A 2 -12.360 12.008 -0.856 1.00 0.00 O ATOM 17 CB VAL A 2 -10.966 13.919 0.569 1.00 0.00 C ATOM 18 CG1 VAL A 2 -9.866 12.906 0.845 1.00 0.00 C ATOM 19 CG2 VAL A 2 -10.646 15.255 1.222 1.00 0.00 C ATOM 0 H VAL A 2 -12.773 15.373 -0.491 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.223 14.351 -1.410 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.892 13.542 1.002 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.733 12.797 1.921 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.141 11.943 0.414 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.934 13.250 0.398 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.502 15.111 2.293 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.735 15.665 0.785 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.471 15.948 1.057 1.00 0.00 H new ATOM 29 N ASN A 3 -11.343 12.531 -2.794 1.00 0.00 N ATOM 30 CA ASN A 3 -11.762 11.310 -3.471 1.00 0.00 C ATOM 31 C ASN A 3 -10.553 10.477 -3.885 1.00 0.00 C ATOM 32 O ASN A 3 -10.575 9.801 -4.913 1.00 0.00 O ATOM 33 CB ASN A 3 -12.609 11.647 -4.699 1.00 0.00 C ATOM 34 CG ASN A 3 -13.828 12.478 -4.350 1.00 0.00 C ATOM 35 OD1 ASN A 3 -13.983 12.926 -3.213 1.00 0.00 O ATOM 36 ND2 ASN A 3 -14.702 12.687 -5.328 1.00 0.00 N ATOM 0 H ASN A 3 -10.780 13.159 -3.368 1.00 0.00 H new ATOM 0 HA ASN A 3 -12.363 10.725 -2.774 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -11.998 12.189 -5.421 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -12.928 10.723 -5.181 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -15.542 13.238 -5.152 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.533 12.297 -6.255 1.00 0.00 H new ATOM 43 N GLU A 4 -9.500 10.532 -3.077 1.00 0.00 N ATOM 44 CA GLU A 4 -8.280 9.783 -3.358 1.00 0.00 C ATOM 45 C GLU A 4 -8.302 8.428 -2.658 1.00 0.00 C ATOM 46 O GLU A 4 -7.852 7.425 -3.211 1.00 0.00 O ATOM 47 CB GLU A 4 -7.053 10.580 -2.914 1.00 0.00 C ATOM 48 CG GLU A 4 -5.756 10.099 -3.543 1.00 0.00 C ATOM 49 CD GLU A 4 -5.261 11.024 -4.638 1.00 0.00 C ATOM 50 OE1 GLU A 4 -6.084 11.437 -5.482 1.00 0.00 O ATOM 51 OE2 GLU A 4 -4.051 11.333 -4.652 1.00 0.00 O ATOM 0 H GLU A 4 -9.466 11.087 -2.222 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.225 9.616 -4.434 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.202 11.630 -3.165 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.965 10.521 -1.829 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.991 10.014 -2.771 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.905 9.101 -3.955 1.00 0.00 H new ATOM 58 N CYS A 5 -8.828 8.406 -1.439 1.00 0.00 N ATOM 59 CA CYS A 5 -8.910 7.174 -0.662 1.00 0.00 C ATOM 60 C CYS A 5 -10.297 6.548 -0.774 1.00 0.00 C ATOM 61 O CYS A 5 -10.764 5.883 0.150 1.00 0.00 O ATOM 62 CB CYS A 5 -8.579 7.448 0.806 1.00 0.00 C ATOM 63 SG CYS A 5 -6.984 8.290 1.063 1.00 0.00 S ATOM 0 H CYS A 5 -9.205 9.228 -0.967 1.00 0.00 H new ATOM 0 HA CYS A 5 -8.181 6.472 -1.067 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -9.373 8.056 1.239 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -8.570 6.502 1.348 1.00 0.00 H new ATOM 68 N ILE A 6 -10.950 6.766 -1.912 1.00 0.00 N ATOM 69 CA ILE A 6 -12.283 6.222 -2.143 1.00 0.00 C ATOM 70 C ILE A 6 -12.234 5.043 -3.110 1.00 0.00 C ATOM 71 O ILE A 6 -13.045 4.120 -3.021 1.00 0.00 O ATOM 72 CB ILE A 6 -13.240 7.296 -2.700 1.00 0.00 C ATOM 73 CG1 ILE A 6 -14.661 6.739 -2.809 1.00 0.00 C ATOM 74 CG2 ILE A 6 -12.756 7.797 -4.052 1.00 0.00 C ATOM 75 CD1 ILE A 6 -15.307 6.464 -1.468 1.00 0.00 C ATOM 0 H ILE A 6 -10.578 7.315 -2.687 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.659 5.880 -1.179 1.00 0.00 H new ATOM 0 HB ILE A 6 -13.251 8.139 -2.009 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -15.278 7.447 -3.362 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.637 5.816 -3.388 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -13.445 8.554 -4.427 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -11.762 8.232 -3.944 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.713 6.965 -4.754 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -16.312 6.071 -1.622 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -14.712 5.733 -0.920 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -15.363 7.389 -0.895 1.00 0.00 H new ATOM 87 N SER A 7 -11.279 5.079 -4.033 1.00 0.00 N ATOM 88 CA SER A 7 -11.124 4.014 -5.017 1.00 0.00 C ATOM 89 C SER A 7 -10.157 2.946 -4.516 1.00 0.00 C ATOM 90 O SER A 7 -10.253 1.780 -4.897 1.00 0.00 O ATOM 91 CB SER A 7 -10.628 4.586 -6.346 1.00 0.00 C ATOM 92 OG SER A 7 -11.712 4.890 -7.206 1.00 0.00 O ATOM 0 H SER A 7 -10.600 5.835 -4.120 1.00 0.00 H new ATOM 0 HA SER A 7 -12.099 3.552 -5.171 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.042 5.486 -6.162 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.966 3.868 -6.830 1.00 0.00 H new ATOM 0 HG SER A 7 -11.369 5.256 -8.048 1.00 0.00 H new ATOM 98 N ASN A 8 -9.224 3.353 -3.658 1.00 0.00 N ATOM 99 CA ASN A 8 -8.240 2.430 -3.103 1.00 0.00 C ATOM 100 C ASN A 8 -7.344 1.861 -4.202 1.00 0.00 C ATOM 101 O ASN A 8 -7.700 0.882 -4.857 1.00 0.00 O ATOM 102 CB ASN A 8 -8.938 1.291 -2.358 1.00 0.00 C ATOM 103 CG ASN A 8 -7.957 0.351 -1.685 1.00 0.00 C ATOM 104 OD1 ASN A 8 -7.438 -0.573 -2.308 1.00 0.00 O ATOM 105 ND2 ASN A 8 -7.700 0.585 -0.402 1.00 0.00 N ATOM 0 H ASN A 8 -9.130 4.315 -3.333 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.617 2.985 -2.402 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.609 1.709 -1.608 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.555 0.727 -3.058 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.049 -0.014 0.105 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.154 1.364 0.075 1.00 0.00 H new ATOM 112 N PRO A 9 -6.162 2.466 -4.418 1.00 0.00 N ATOM 113 CA PRO A 9 -5.217 2.010 -5.443 1.00 0.00 C ATOM 114 C PRO A 9 -4.565 0.678 -5.082 1.00 0.00 C ATOM 115 O PRO A 9 -3.952 0.028 -5.928 1.00 0.00 O ATOM 116 CB PRO A 9 -4.167 3.123 -5.478 1.00 0.00 C ATOM 117 CG PRO A 9 -4.213 3.720 -4.117 1.00 0.00 C ATOM 118 CD PRO A 9 -5.651 3.639 -3.682 1.00 0.00 C ATOM 0 HA PRO A 9 -5.709 1.837 -6.400 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.177 2.728 -5.705 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.398 3.863 -6.244 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.565 3.176 -3.429 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.866 4.753 -4.131 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.738 3.507 -2.604 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.200 4.545 -3.938 1.00 0.00 H new ATOM 126 N CYS A 10 -4.701 0.278 -3.820 1.00 0.00 N ATOM 127 CA CYS A 10 -4.123 -0.978 -3.351 1.00 0.00 C ATOM 128 C CYS A 10 -4.627 -2.150 -4.187 1.00 0.00 C ATOM 129 O CYS A 10 -5.320 -1.959 -5.187 1.00 0.00 O ATOM 130 CB CYS A 10 -4.459 -1.209 -1.874 1.00 0.00 C ATOM 131 SG CYS A 10 -4.271 0.265 -0.816 1.00 0.00 S ATOM 0 H CYS A 10 -5.205 0.804 -3.106 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.040 -0.911 -3.459 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.486 -1.565 -1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.818 -2.002 -1.488 1.00 0.00 H new ATOM 136 N GLN A 11 -4.277 -3.362 -3.773 1.00 0.00 N ATOM 137 CA GLN A 11 -4.695 -4.565 -4.484 1.00 0.00 C ATOM 138 C GLN A 11 -5.779 -5.305 -3.711 1.00 0.00 C ATOM 139 O GLN A 11 -6.889 -5.503 -4.205 1.00 0.00 O ATOM 140 CB GLN A 11 -3.499 -5.491 -4.709 1.00 0.00 C ATOM 141 CG GLN A 11 -3.462 -6.113 -6.094 1.00 0.00 C ATOM 142 CD GLN A 11 -4.288 -7.382 -6.186 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.786 -7.886 -5.179 1.00 0.00 O ATOM 144 NE2 GLN A 11 -4.435 -7.906 -7.397 1.00 0.00 N ATOM 0 H GLN A 11 -3.704 -3.538 -2.948 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.101 -4.262 -5.449 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.579 -4.928 -4.548 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.521 -6.286 -3.964 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.830 -5.391 -6.823 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.429 -6.336 -6.360 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.004 -7.454 -8.204 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.979 -8.760 -7.521 1.00 0.00 H new ATOM 153 N ASN A 12 -5.441 -5.713 -2.496 1.00 0.00 N ATOM 154 CA ASN A 12 -6.372 -6.436 -1.641 1.00 0.00 C ATOM 155 C ASN A 12 -7.182 -5.460 -0.785 1.00 0.00 C ATOM 156 O ASN A 12 -7.481 -4.349 -1.220 1.00 0.00 O ATOM 157 CB ASN A 12 -5.605 -7.427 -0.759 1.00 0.00 C ATOM 158 CG ASN A 12 -4.579 -8.224 -1.540 1.00 0.00 C ATOM 159 OD1 ASN A 12 -4.813 -8.605 -2.687 1.00 0.00 O ATOM 160 ND2 ASN A 12 -3.433 -8.481 -0.920 1.00 0.00 N ATOM 0 H ASN A 12 -4.524 -5.555 -2.078 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.069 -6.993 -2.267 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -5.105 -6.884 0.043 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -6.311 -8.111 -0.288 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.704 -9.014 -1.395 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.281 -8.146 0.031 1.00 0.00 H new ATOM 167 N ASP A 13 -7.537 -5.874 0.430 1.00 0.00 N ATOM 168 CA ASP A 13 -8.312 -5.023 1.326 1.00 0.00 C ATOM 169 C ASP A 13 -7.389 -4.166 2.188 1.00 0.00 C ATOM 170 O ASP A 13 -7.414 -4.244 3.416 1.00 0.00 O ATOM 171 CB ASP A 13 -9.218 -5.876 2.216 1.00 0.00 C ATOM 172 CG ASP A 13 -10.597 -6.072 1.617 1.00 0.00 C ATOM 173 OD1 ASP A 13 -10.718 -6.014 0.375 1.00 0.00 O ATOM 174 OD2 ASP A 13 -11.556 -6.282 2.389 1.00 0.00 O ATOM 0 H ASP A 13 -7.301 -6.789 0.814 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.932 -4.363 0.719 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.753 -6.849 2.377 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.313 -5.402 3.193 1.00 0.00 H new ATOM 179 N ALA A 14 -6.572 -3.349 1.530 1.00 0.00 N ATOM 180 CA ALA A 14 -5.637 -2.475 2.228 1.00 0.00 C ATOM 181 C ALA A 14 -6.281 -1.134 2.559 1.00 0.00 C ATOM 182 O ALA A 14 -7.430 -0.878 2.197 1.00 0.00 O ATOM 183 CB ALA A 14 -4.386 -2.269 1.388 1.00 0.00 C ATOM 0 H ALA A 14 -6.539 -3.274 0.513 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.359 -2.954 3.166 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.695 -1.615 1.919 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.907 -3.231 1.206 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.658 -1.813 0.436 1.00 0.00 H new ATOM 189 N THR A 15 -5.532 -0.281 3.249 1.00 0.00 N ATOM 190 CA THR A 15 -6.027 1.037 3.630 1.00 0.00 C ATOM 191 C THR A 15 -5.323 2.131 2.833 1.00 0.00 C ATOM 192 O THR A 15 -4.435 1.852 2.029 1.00 0.00 O ATOM 193 CB THR A 15 -5.823 1.270 5.127 1.00 0.00 C ATOM 194 OG1 THR A 15 -5.760 0.037 5.823 1.00 0.00 O ATOM 195 CG2 THR A 15 -6.919 2.098 5.760 1.00 0.00 C ATOM 0 H THR A 15 -4.580 -0.479 3.556 1.00 0.00 H new ATOM 0 HA THR A 15 -7.093 1.076 3.407 1.00 0.00 H new ATOM 0 HB THR A 15 -4.884 1.818 5.207 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.627 0.207 6.779 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.712 2.225 6.823 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.960 3.075 5.279 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.876 1.591 5.635 1.00 0.00 H new ATOM 203 N CYS A 16 -5.727 3.376 3.061 1.00 0.00 N ATOM 204 CA CYS A 16 -5.133 4.511 2.363 1.00 0.00 C ATOM 205 C CYS A 16 -4.150 5.251 3.264 1.00 0.00 C ATOM 206 O CYS A 16 -4.314 5.285 4.483 1.00 0.00 O ATOM 207 CB CYS A 16 -6.223 5.470 1.883 1.00 0.00 C ATOM 208 SG CYS A 16 -5.612 6.814 0.815 1.00 0.00 S ATOM 0 H CYS A 16 -6.462 3.625 3.723 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.589 4.129 1.499 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.978 4.902 1.339 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.717 5.906 2.751 1.00 0.00 H new ATOM 213 N LEU A 17 -3.128 5.843 2.654 1.00 0.00 N ATOM 214 CA LEU A 17 -2.118 6.584 3.399 1.00 0.00 C ATOM 215 C LEU A 17 -1.462 7.644 2.520 1.00 0.00 C ATOM 216 O LEU A 17 -0.307 7.505 2.116 1.00 0.00 O ATOM 217 CB LEU A 17 -1.055 5.628 3.948 1.00 0.00 C ATOM 218 CG LEU A 17 -0.464 6.025 5.301 1.00 0.00 C ATOM 219 CD1 LEU A 17 0.076 7.446 5.250 1.00 0.00 C ATOM 220 CD2 LEU A 17 -1.507 5.888 6.399 1.00 0.00 C ATOM 0 H LEU A 17 -2.978 5.824 1.645 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.611 7.084 4.232 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.494 4.634 4.038 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.245 5.554 3.222 1.00 0.00 H new ATOM 0 HG LEU A 17 0.363 5.352 5.527 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.493 7.712 6.221 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.855 7.512 4.490 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.732 8.134 5.001 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.069 6.175 7.355 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.354 6.537 6.179 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.847 4.854 6.451 1.00 0.00 H new ATOM 232 N ASP A 18 -2.209 8.704 2.226 1.00 0.00 N ATOM 233 CA ASP A 18 -1.702 9.789 1.393 1.00 0.00 C ATOM 234 C ASP A 18 -1.441 11.039 2.227 1.00 0.00 C ATOM 235 O ASP A 18 -2.164 11.323 3.183 1.00 0.00 O ATOM 236 CB ASP A 18 -2.695 10.107 0.274 1.00 0.00 C ATOM 237 CG ASP A 18 -2.124 11.068 -0.750 1.00 0.00 C ATOM 238 OD1 ASP A 18 -0.986 10.837 -1.212 1.00 0.00 O ATOM 239 OD2 ASP A 18 -2.814 12.051 -1.092 1.00 0.00 O ATOM 0 H ASP A 18 -3.167 8.835 2.552 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.759 9.465 0.952 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.986 9.182 -0.223 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.600 10.536 0.706 1.00 0.00 H new ATOM 244 N GLN A 19 -0.404 11.785 1.858 1.00 0.00 N ATOM 245 CA GLN A 19 -0.046 13.006 2.571 1.00 0.00 C ATOM 246 C GLN A 19 -0.039 14.204 1.626 1.00 0.00 C ATOM 247 O GLN A 19 -0.924 15.058 1.682 1.00 0.00 O ATOM 248 CB GLN A 19 1.325 12.852 3.234 1.00 0.00 C ATOM 249 CG GLN A 19 1.254 12.661 4.740 1.00 0.00 C ATOM 250 CD GLN A 19 2.530 12.077 5.315 1.00 0.00 C ATOM 251 OE1 GLN A 19 3.283 11.395 4.618 1.00 0.00 O ATOM 252 NE2 GLN A 19 2.780 12.342 6.592 1.00 0.00 N ATOM 0 H GLN A 19 0.203 11.565 1.069 1.00 0.00 H new ATOM 0 HA GLN A 19 -0.795 13.181 3.343 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.839 11.999 2.792 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.926 13.735 3.016 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.052 13.621 5.215 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.418 12.004 4.980 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.128 12.912 7.132 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.624 11.976 7.033 1.00 0.00 H new ATOM 261 N ILE A 20 0.966 14.259 0.758 1.00 0.00 N ATOM 262 CA ILE A 20 1.089 15.352 -0.200 1.00 0.00 C ATOM 263 C ILE A 20 1.462 14.828 -1.584 1.00 0.00 C ATOM 264 O ILE A 20 0.673 14.915 -2.524 1.00 0.00 O ATOM 265 CB ILE A 20 2.146 16.379 0.249 1.00 0.00 C ATOM 266 CG1 ILE A 20 1.912 16.780 1.707 1.00 0.00 C ATOM 267 CG2 ILE A 20 2.114 17.602 -0.655 1.00 0.00 C ATOM 268 CD1 ILE A 20 3.111 17.441 2.352 1.00 0.00 C ATOM 0 H ILE A 20 1.707 13.560 0.698 1.00 0.00 H new ATOM 0 HA ILE A 20 0.116 15.842 -0.248 1.00 0.00 H new ATOM 0 HB ILE A 20 3.132 15.921 0.172 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.062 17.460 1.756 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.644 15.893 2.281 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.866 18.318 -0.325 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.325 17.301 -1.681 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.128 18.064 -0.607 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.873 17.698 3.384 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.958 16.755 2.335 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.367 18.347 1.802 1.00 0.00 H new ATOM 280 N GLY A 21 2.669 14.285 -1.699 1.00 0.00 N ATOM 281 CA GLY A 21 3.126 13.754 -2.971 1.00 0.00 C ATOM 282 C GLY A 21 3.342 12.254 -2.932 1.00 0.00 C ATOM 283 O GLY A 21 3.226 11.578 -3.954 1.00 0.00 O ATOM 0 H GLY A 21 3.339 14.203 -0.935 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.395 13.992 -3.744 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.058 14.245 -3.252 1.00 0.00 H new ATOM 287 N GLU A 22 3.657 11.733 -1.751 1.00 0.00 N ATOM 288 CA GLU A 22 3.890 10.303 -1.584 1.00 0.00 C ATOM 289 C GLU A 22 2.595 9.576 -1.239 1.00 0.00 C ATOM 290 O GLU A 22 1.637 10.185 -0.763 1.00 0.00 O ATOM 291 CB GLU A 22 4.932 10.061 -0.490 1.00 0.00 C ATOM 292 CG GLU A 22 5.290 8.595 -0.306 1.00 0.00 C ATOM 293 CD GLU A 22 6.670 8.403 0.290 1.00 0.00 C ATOM 294 OE1 GLU A 22 6.809 8.540 1.524 1.00 0.00 O ATOM 295 OE2 GLU A 22 7.613 8.116 -0.477 1.00 0.00 O ATOM 0 H GLU A 22 3.757 12.279 -0.895 1.00 0.00 H new ATOM 0 HA GLU A 22 4.265 9.908 -2.528 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.836 10.620 -0.731 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.555 10.456 0.453 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.550 8.122 0.340 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.241 8.089 -1.270 1.00 0.00 H new ATOM 302 N PHE A 23 2.573 8.270 -1.482 1.00 0.00 N ATOM 303 CA PHE A 23 1.396 7.458 -1.196 1.00 0.00 C ATOM 304 C PHE A 23 1.795 6.052 -0.760 1.00 0.00 C ATOM 305 O PHE A 23 2.792 5.505 -1.234 1.00 0.00 O ATOM 306 CB PHE A 23 0.491 7.384 -2.428 1.00 0.00 C ATOM 307 CG PHE A 23 -0.775 6.612 -2.193 1.00 0.00 C ATOM 308 CD1 PHE A 23 -0.801 5.235 -2.344 1.00 0.00 C ATOM 309 CD2 PHE A 23 -1.940 7.265 -1.821 1.00 0.00 C ATOM 310 CE1 PHE A 23 -1.966 4.523 -2.128 1.00 0.00 C ATOM 311 CE2 PHE A 23 -3.106 6.558 -1.604 1.00 0.00 C ATOM 312 CZ PHE A 23 -3.120 5.185 -1.758 1.00 0.00 C ATOM 0 H PHE A 23 3.357 7.751 -1.877 1.00 0.00 H new ATOM 0 HA PHE A 23 0.851 7.930 -0.379 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.237 8.396 -2.744 1.00 0.00 H new ATOM 0 HB3 PHE A 23 1.042 6.923 -3.247 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.099 4.712 -2.634 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.935 8.338 -1.700 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.974 3.450 -2.249 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.007 7.078 -1.314 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.031 4.631 -1.589 1.00 0.00 H new ATOM 322 N GLN A 24 1.013 5.472 0.144 1.00 0.00 N ATOM 323 CA GLN A 24 1.287 4.129 0.642 1.00 0.00 C ATOM 324 C GLN A 24 -0.009 3.368 0.904 1.00 0.00 C ATOM 325 O GLN A 24 -1.066 3.968 1.092 1.00 0.00 O ATOM 326 CB GLN A 24 2.119 4.197 1.924 1.00 0.00 C ATOM 327 CG GLN A 24 3.519 4.749 1.713 1.00 0.00 C ATOM 328 CD GLN A 24 4.470 3.721 1.133 1.00 0.00 C ATOM 329 OE1 GLN A 24 4.211 3.147 0.076 1.00 0.00 O ATOM 330 NE2 GLN A 24 5.579 3.485 1.824 1.00 0.00 N ATOM 0 H GLN A 24 0.185 5.911 0.547 1.00 0.00 H new ATOM 0 HA GLN A 24 1.852 3.595 -0.122 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.598 4.819 2.652 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.192 3.198 2.353 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.469 5.610 1.046 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.912 5.106 2.665 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.753 3.985 2.696 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.257 2.804 1.483 1.00 0.00 H new ATOM 339 N CYS A 25 0.084 2.042 0.915 1.00 0.00 N ATOM 340 CA CYS A 25 -1.078 1.195 1.155 1.00 0.00 C ATOM 341 C CYS A 25 -0.882 0.344 2.407 1.00 0.00 C ATOM 342 O CYS A 25 0.125 -0.351 2.543 1.00 0.00 O ATOM 343 CB CYS A 25 -1.332 0.285 -0.050 1.00 0.00 C ATOM 344 SG CYS A 25 -2.442 0.999 -1.308 1.00 0.00 S ATOM 0 H CYS A 25 0.953 1.531 0.760 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.941 1.844 1.304 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.377 0.047 -0.518 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.758 -0.655 0.302 1.00 0.00 H new ATOM 349 N ILE A 26 -1.852 0.394 3.314 1.00 0.00 N ATOM 350 CA ILE A 26 -1.784 -0.382 4.546 1.00 0.00 C ATOM 351 C ILE A 26 -2.418 -1.753 4.347 1.00 0.00 C ATOM 352 O ILE A 26 -3.580 -1.858 3.959 1.00 0.00 O ATOM 353 CB ILE A 26 -2.489 0.337 5.711 1.00 0.00 C ATOM 354 CG1 ILE A 26 -2.034 1.794 5.792 1.00 0.00 C ATOM 355 CG2 ILE A 26 -2.212 -0.387 7.020 1.00 0.00 C ATOM 356 CD1 ILE A 26 -0.539 1.953 5.958 1.00 0.00 C ATOM 0 H ILE A 26 -2.693 0.963 3.219 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.729 -0.496 4.797 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.564 0.325 5.531 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.348 2.315 4.887 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.538 2.277 6.629 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.716 0.131 7.836 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.583 -1.410 6.956 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.138 -0.402 7.208 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.289 3.013 6.008 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.221 1.461 6.877 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.028 1.500 5.108 1.00 0.00 H new ATOM 368 N CYS A 27 -1.642 -2.801 4.599 1.00 0.00 N ATOM 369 CA CYS A 27 -2.127 -4.165 4.425 1.00 0.00 C ATOM 370 C CYS A 27 -1.893 -5.008 5.676 1.00 0.00 C ATOM 371 O CYS A 27 -1.561 -4.483 6.740 1.00 0.00 O ATOM 372 CB CYS A 27 -1.436 -4.807 3.223 1.00 0.00 C ATOM 373 SG CYS A 27 0.380 -4.863 3.357 1.00 0.00 S ATOM 0 H CYS A 27 -0.677 -2.733 4.923 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.202 -4.123 4.251 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.813 -5.822 3.100 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.707 -4.255 2.323 1.00 0.00 H new ATOM 378 N MET A 28 -2.074 -6.319 5.538 1.00 0.00 N ATOM 379 CA MET A 28 -1.891 -7.244 6.650 1.00 0.00 C ATOM 380 C MET A 28 -0.448 -7.741 6.718 1.00 0.00 C ATOM 381 O MET A 28 0.097 -8.201 5.715 1.00 0.00 O ATOM 382 CB MET A 28 -2.831 -8.444 6.488 1.00 0.00 C ATOM 383 CG MET A 28 -4.119 -8.330 7.282 1.00 0.00 C ATOM 384 SD MET A 28 -3.848 -8.255 9.066 1.00 0.00 S ATOM 385 CE MET A 28 -2.508 -9.431 9.273 1.00 0.00 C ATOM 0 H MET A 28 -2.348 -6.765 4.663 1.00 0.00 H new ATOM 0 HA MET A 28 -2.122 -6.713 7.574 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.076 -8.561 5.432 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.306 -9.348 6.795 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.657 -7.437 6.964 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.757 -9.184 7.053 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.163 -9.411 10.307 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.862 -10.432 9.027 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.684 -9.164 8.611 1.00 0.00 H new ATOM 395 N PRO A 29 0.190 -7.670 7.905 1.00 0.00 N ATOM 396 CA PRO A 29 1.566 -8.128 8.104 1.00 0.00 C ATOM 397 C PRO A 29 1.868 -9.412 7.336 1.00 0.00 C ATOM 398 O PRO A 29 1.645 -10.515 7.835 1.00 0.00 O ATOM 399 CB PRO A 29 1.648 -8.379 9.621 1.00 0.00 C ATOM 400 CG PRO A 29 0.301 -8.028 10.178 1.00 0.00 C ATOM 401 CD PRO A 29 -0.364 -7.154 9.158 1.00 0.00 C ATOM 0 HA PRO A 29 2.291 -7.400 7.740 1.00 0.00 H new ATOM 0 HB2 PRO A 29 1.896 -9.419 9.830 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.428 -7.768 10.075 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.288 -8.926 10.364 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.398 -7.508 11.131 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.450 -7.243 9.191 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.126 -6.101 9.306 1.00 0.00 H new ATOM 409 N GLY A 30 2.372 -9.259 6.116 1.00 0.00 N ATOM 410 CA GLY A 30 2.690 -10.409 5.291 1.00 0.00 C ATOM 411 C GLY A 30 2.574 -10.100 3.811 1.00 0.00 C ATOM 412 O GLY A 30 3.235 -10.730 2.985 1.00 0.00 O ATOM 0 H GLY A 30 2.566 -8.356 5.683 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.703 -10.744 5.512 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.020 -11.231 5.543 1.00 0.00 H new ATOM 416 N TYR A 31 1.735 -9.123 3.478 1.00 0.00 N ATOM 417 CA TYR A 31 1.537 -8.725 2.089 1.00 0.00 C ATOM 418 C TYR A 31 2.526 -7.631 1.701 1.00 0.00 C ATOM 419 O TYR A 31 2.517 -6.541 2.274 1.00 0.00 O ATOM 420 CB TYR A 31 0.101 -8.231 1.875 1.00 0.00 C ATOM 421 CG TYR A 31 -0.965 -9.187 2.371 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.722 -10.554 2.453 1.00 0.00 C ATOM 423 CD2 TYR A 31 -2.218 -8.721 2.752 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.696 -11.426 2.899 1.00 0.00 C ATOM 425 CE2 TYR A 31 -3.197 -9.588 3.200 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.931 -10.939 3.271 1.00 0.00 C ATOM 427 OH TYR A 31 -3.903 -11.805 3.715 1.00 0.00 O ATOM 0 H TYR A 31 1.182 -8.593 4.151 1.00 0.00 H new ATOM 0 HA TYR A 31 1.710 -9.595 1.455 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.021 -7.274 2.382 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.055 -8.051 0.811 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.244 -10.940 2.163 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.430 -7.663 2.697 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.491 -12.485 2.956 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.165 -9.209 3.493 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.713 -11.301 3.938 1.00 0.00 H new ATOM 437 N GLU A 32 3.384 -7.927 0.729 1.00 0.00 N ATOM 438 CA GLU A 32 4.382 -6.965 0.274 1.00 0.00 C ATOM 439 C GLU A 32 4.174 -6.607 -1.193 1.00 0.00 C ATOM 440 O GLU A 32 3.209 -7.045 -1.820 1.00 0.00 O ATOM 441 CB GLU A 32 5.792 -7.526 0.480 1.00 0.00 C ATOM 442 CG GLU A 32 6.074 -8.777 -0.334 1.00 0.00 C ATOM 443 CD GLU A 32 7.305 -9.520 0.147 1.00 0.00 C ATOM 444 OE1 GLU A 32 8.385 -8.896 0.219 1.00 0.00 O ATOM 445 OE2 GLU A 32 7.190 -10.725 0.454 1.00 0.00 O ATOM 0 H GLU A 32 3.408 -8.823 0.242 1.00 0.00 H new ATOM 0 HA GLU A 32 4.267 -6.057 0.866 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.521 -6.760 0.217 1.00 0.00 H new ATOM 0 HB3 GLU A 32 5.934 -7.751 1.537 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.211 -9.441 -0.284 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.205 -8.503 -1.381 1.00 0.00 H new ATOM 452 N GLY A 33 5.086 -5.804 -1.735 1.00 0.00 N ATOM 453 CA GLY A 33 4.986 -5.395 -3.124 1.00 0.00 C ATOM 454 C GLY A 33 4.891 -3.891 -3.278 1.00 0.00 C ATOM 455 O GLY A 33 5.385 -3.142 -2.435 1.00 0.00 O ATOM 0 H GLY A 33 5.893 -5.429 -1.236 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.856 -5.759 -3.671 1.00 0.00 H new ATOM 0 HA3 GLY A 33 4.109 -5.860 -3.574 1.00 0.00 H new ATOM 459 N VAL A 34 4.255 -3.448 -4.357 1.00 0.00 N ATOM 460 CA VAL A 34 4.097 -2.024 -4.618 1.00 0.00 C ATOM 461 C VAL A 34 2.811 -1.495 -3.990 1.00 0.00 C ATOM 462 O VAL A 34 2.738 -0.338 -3.577 1.00 0.00 O ATOM 463 CB VAL A 34 4.083 -1.726 -6.129 1.00 0.00 C ATOM 464 CG1 VAL A 34 5.403 -2.132 -6.766 1.00 0.00 C ATOM 465 CG2 VAL A 34 2.914 -2.431 -6.805 1.00 0.00 C ATOM 0 H VAL A 34 3.841 -4.055 -5.064 1.00 0.00 H new ATOM 0 HA VAL A 34 4.953 -1.520 -4.169 1.00 0.00 H new ATOM 0 HB VAL A 34 3.956 -0.652 -6.267 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.374 -1.914 -7.834 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.217 -1.574 -6.303 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.565 -3.200 -6.618 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.922 -2.208 -7.872 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.005 -3.507 -6.659 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.978 -2.083 -6.369 1.00 0.00 H new ATOM 475 N TYR A 35 1.802 -2.356 -3.916 1.00 0.00 N ATOM 476 CA TYR A 35 0.518 -1.986 -3.334 1.00 0.00 C ATOM 477 C TYR A 35 0.049 -3.047 -2.345 1.00 0.00 C ATOM 478 O TYR A 35 -1.151 -3.240 -2.148 1.00 0.00 O ATOM 479 CB TYR A 35 -0.533 -1.798 -4.430 1.00 0.00 C ATOM 480 CG TYR A 35 -0.605 -0.385 -4.968 1.00 0.00 C ATOM 481 CD1 TYR A 35 -0.559 0.709 -4.113 1.00 0.00 C ATOM 482 CD2 TYR A 35 -0.721 -0.147 -6.332 1.00 0.00 C ATOM 483 CE1 TYR A 35 -0.625 2.000 -4.601 1.00 0.00 C ATOM 484 CE2 TYR A 35 -0.788 1.141 -6.828 1.00 0.00 C ATOM 485 CZ TYR A 35 -0.740 2.211 -5.959 1.00 0.00 C ATOM 486 OH TYR A 35 -0.807 3.494 -6.449 1.00 0.00 O ATOM 0 H TYR A 35 1.849 -3.318 -4.253 1.00 0.00 H new ATOM 0 HA TYR A 35 0.647 -1.044 -2.802 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.314 -2.480 -5.252 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.510 -2.078 -4.036 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.470 0.548 -3.049 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.759 -0.982 -7.016 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.587 2.839 -3.923 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.878 1.309 -7.891 1.00 0.00 H new ATOM 0 HH TYR A 35 -0.885 3.468 -7.426 1.00 0.00 H new ATOM 496 N CYS A 36 1.004 -3.736 -1.727 1.00 0.00 N ATOM 497 CA CYS A 36 0.687 -4.781 -0.762 1.00 0.00 C ATOM 498 C CYS A 36 -0.150 -5.878 -1.408 1.00 0.00 C ATOM 499 O CYS A 36 -1.379 -5.808 -1.423 1.00 0.00 O ATOM 500 CB CYS A 36 -0.062 -4.191 0.433 1.00 0.00 C ATOM 501 SG CYS A 36 1.016 -3.702 1.819 1.00 0.00 S ATOM 0 H CYS A 36 2.002 -3.589 -1.878 1.00 0.00 H new ATOM 0 HA CYS A 36 1.624 -5.217 -0.415 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.626 -3.320 0.100 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.787 -4.922 0.791 1.00 0.00 H new ATOM 506 N GLU A 37 0.522 -6.889 -1.946 1.00 0.00 N ATOM 507 CA GLU A 37 -0.163 -7.997 -2.598 1.00 0.00 C ATOM 508 C GLU A 37 0.813 -9.122 -2.927 1.00 0.00 C ATOM 509 O GLU A 37 0.680 -9.796 -3.948 1.00 0.00 O ATOM 510 CB GLU A 37 -0.857 -7.514 -3.874 1.00 0.00 C ATOM 511 CG GLU A 37 0.002 -6.595 -4.728 1.00 0.00 C ATOM 512 CD GLU A 37 0.889 -7.355 -5.694 1.00 0.00 C ATOM 513 OE1 GLU A 37 0.389 -8.303 -6.337 1.00 0.00 O ATOM 514 OE2 GLU A 37 2.082 -7.004 -5.808 1.00 0.00 O ATOM 0 H GLU A 37 1.539 -6.964 -1.943 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.914 -8.384 -1.910 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.148 -8.380 -4.468 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.774 -6.991 -3.602 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.643 -5.919 -5.289 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.623 -5.978 -4.079 1.00 0.00 H new ATOM 521 N ILE A 38 1.796 -9.319 -2.054 1.00 0.00 N ATOM 522 CA ILE A 38 2.796 -10.361 -2.248 1.00 0.00 C ATOM 523 C ILE A 38 3.194 -10.993 -0.918 1.00 0.00 C ATOM 524 O ILE A 38 2.491 -11.855 -0.393 1.00 0.00 O ATOM 525 CB ILE A 38 4.056 -9.808 -2.941 1.00 0.00 C ATOM 526 CG1 ILE A 38 3.672 -9.053 -4.216 1.00 0.00 C ATOM 527 CG2 ILE A 38 5.028 -10.934 -3.258 1.00 0.00 C ATOM 528 CD1 ILE A 38 3.067 -9.941 -5.282 1.00 0.00 C ATOM 0 H ILE A 38 1.921 -8.769 -1.204 1.00 0.00 H new ATOM 0 HA ILE A 38 2.344 -11.120 -2.887 1.00 0.00 H new ATOM 0 HB ILE A 38 4.549 -9.112 -2.262 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.962 -8.266 -3.963 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.558 -8.564 -4.621 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.912 -10.525 -3.747 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.322 -11.432 -2.334 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.547 -11.654 -3.920 1.00 0.00 H new ATOM 0 HD11 ILE A 38 2.819 -9.341 -6.157 1.00 0.00 H new ATOM 0 HD12 ILE A 38 3.784 -10.713 -5.563 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.162 -10.410 -4.895 1.00 0.00 H new TER 540 ILE A 38