USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 320 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.156) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.0936 X(o=0.094,f=-0.23) USER MOD Single : A 24 SER OG : rot 180:sc=2.68e-05 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 1.01 K(o=1,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0812 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.0245 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0125 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0182 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.381 9.875 -7.581 1.00 0.00 N ATOM 2 CA LYS A 1 -13.268 8.405 -7.345 1.00 0.00 C ATOM 3 C LYS A 1 -13.028 8.112 -5.850 1.00 0.00 C ATOM 4 O LYS A 1 -11.911 7.798 -5.434 1.00 0.00 O ATOM 5 CB LYS A 1 -12.180 7.805 -8.275 1.00 0.00 C ATOM 6 CG LYS A 1 -12.205 6.273 -8.428 1.00 0.00 C ATOM 7 CD LYS A 1 -13.376 5.773 -9.291 1.00 0.00 C ATOM 8 CE LYS A 1 -13.161 4.300 -9.669 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.240 3.798 -10.560 1.00 0.00 N ATOM 0 H1 LYS A 1 -13.542 10.053 -8.593 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.178 10.255 -7.031 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.501 10.343 -7.283 1.00 0.00 H new ATOM 0 HA LYS A 1 -14.207 7.914 -7.600 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.286 8.252 -9.263 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.201 8.098 -7.895 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -11.266 5.943 -8.873 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.268 5.816 -7.440 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.313 5.884 -8.746 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.459 6.380 -10.193 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -12.197 4.189 -10.166 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.125 3.694 -8.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.061 2.801 -10.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.157 3.881 -10.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.258 4.361 -11.434 1.00 0.00 H new ATOM 25 N LYS A 2 -14.069 8.255 -5.012 1.00 0.00 N ATOM 26 CA LYS A 2 -14.019 8.100 -3.540 1.00 0.00 C ATOM 27 C LYS A 2 -14.451 6.683 -3.134 1.00 0.00 C ATOM 28 O LYS A 2 -15.642 6.367 -3.154 1.00 0.00 O ATOM 29 CB LYS A 2 -14.904 9.168 -2.858 1.00 0.00 C ATOM 30 CG LYS A 2 -14.538 10.633 -3.171 1.00 0.00 C ATOM 31 CD LYS A 2 -13.170 11.106 -2.646 1.00 0.00 C ATOM 32 CE LYS A 2 -13.140 11.187 -1.114 1.00 0.00 C ATOM 33 NZ LYS A 2 -11.870 11.788 -0.623 1.00 0.00 N ATOM 0 H LYS A 2 -15.003 8.490 -5.348 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.992 8.247 -3.206 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -15.939 8.999 -3.154 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -14.853 9.022 -1.779 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.559 10.770 -4.252 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -15.310 11.279 -2.753 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.394 10.422 -2.988 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.939 12.085 -3.066 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.984 11.781 -0.764 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.257 10.188 -0.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.884 11.827 0.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -11.067 11.207 -0.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.771 12.750 -1.005 1.00 0.00 H new ATOM 47 N VAL A 3 -13.489 5.812 -2.817 1.00 0.00 N ATOM 48 CA VAL A 3 -13.748 4.425 -2.377 1.00 0.00 C ATOM 49 C VAL A 3 -14.539 4.373 -1.058 1.00 0.00 C ATOM 50 O VAL A 3 -14.322 5.190 -0.158 1.00 0.00 O ATOM 51 CB VAL A 3 -12.434 3.613 -2.307 1.00 0.00 C ATOM 52 CG1 VAL A 3 -11.444 4.096 -1.238 1.00 0.00 C ATOM 53 CG2 VAL A 3 -12.696 2.118 -2.093 1.00 0.00 C ATOM 0 H VAL A 3 -12.497 6.045 -2.857 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.382 3.954 -3.128 1.00 0.00 H new ATOM 0 HB VAL A 3 -11.972 3.780 -3.280 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.552 3.470 -1.259 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.167 5.131 -1.440 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.910 4.030 -0.255 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -11.746 1.585 -2.050 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -13.236 1.974 -1.157 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.292 1.731 -2.920 1.00 0.00 H new ATOM 63 N CYS A 4 -15.447 3.398 -0.941 1.00 0.00 N ATOM 64 CA CYS A 4 -16.319 3.195 0.229 1.00 0.00 C ATOM 65 C CYS A 4 -16.049 1.876 0.985 1.00 0.00 C ATOM 66 O CYS A 4 -16.273 1.808 2.196 1.00 0.00 O ATOM 67 CB CYS A 4 -17.783 3.266 -0.228 1.00 0.00 C ATOM 68 SG CYS A 4 -18.275 4.839 -0.985 1.00 0.00 S ATOM 0 H CYS A 4 -15.603 2.708 -1.676 1.00 0.00 H new ATOM 0 HA CYS A 4 -16.098 3.989 0.942 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.964 2.464 -0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.426 3.077 0.632 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.526 4.781 -1.332 1.00 0.00 H new ATOM 73 N ALA A 5 -15.562 0.838 0.294 1.00 0.00 N ATOM 74 CA ALA A 5 -15.242 -0.480 0.849 1.00 0.00 C ATOM 75 C ALA A 5 -14.069 -1.131 0.085 1.00 0.00 C ATOM 76 O ALA A 5 -14.253 -1.684 -1.003 1.00 0.00 O ATOM 77 CB ALA A 5 -16.509 -1.350 0.821 1.00 0.00 C ATOM 0 H ALA A 5 -15.373 0.897 -0.707 1.00 0.00 H new ATOM 0 HA ALA A 5 -14.914 -0.378 1.883 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -16.284 -2.334 1.232 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -17.288 -0.877 1.419 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -16.855 -1.456 -0.207 1.00 0.00 H new ATOM 83 N CYS A 6 -12.853 -1.044 0.633 1.00 0.00 N ATOM 84 CA CYS A 6 -11.666 -1.710 0.112 1.00 0.00 C ATOM 85 C CYS A 6 -11.778 -3.256 0.158 1.00 0.00 C ATOM 86 O CYS A 6 -12.543 -3.799 0.964 1.00 0.00 O ATOM 87 CB CYS A 6 -10.469 -1.201 0.926 1.00 0.00 C ATOM 88 SG CYS A 6 -9.844 0.429 0.423 1.00 0.00 S ATOM 0 H CYS A 6 -12.667 -0.494 1.472 1.00 0.00 H new ATOM 0 HA CYS A 6 -11.543 -1.470 -0.944 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.755 -1.157 1.977 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.659 -1.926 0.846 1.00 0.00 H new ATOM 93 N PRO A 7 -11.024 -3.980 -0.695 1.00 0.00 N ATOM 94 CA PRO A 7 -11.140 -5.430 -0.843 1.00 0.00 C ATOM 95 C PRO A 7 -10.372 -6.210 0.239 1.00 0.00 C ATOM 96 O PRO A 7 -9.623 -5.641 1.041 1.00 0.00 O ATOM 97 CB PRO A 7 -10.596 -5.707 -2.247 1.00 0.00 C ATOM 98 CG PRO A 7 -9.485 -4.668 -2.394 1.00 0.00 C ATOM 99 CD PRO A 7 -10.043 -3.458 -1.641 1.00 0.00 C ATOM 0 HA PRO A 7 -12.170 -5.765 -0.719 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.213 -6.723 -2.339 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.365 -5.586 -3.009 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.547 -5.016 -1.961 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.286 -4.436 -3.440 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.248 -2.923 -1.121 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.505 -2.751 -2.330 1.00 0.00 H new ATOM 107 N LYS A 8 -10.544 -7.540 0.240 1.00 0.00 N ATOM 108 CA LYS A 8 -10.070 -8.479 1.268 1.00 0.00 C ATOM 109 C LYS A 8 -9.176 -9.614 0.723 1.00 0.00 C ATOM 110 O LYS A 8 -8.911 -10.604 1.408 1.00 0.00 O ATOM 111 CB LYS A 8 -11.317 -8.932 2.052 1.00 0.00 C ATOM 112 CG LYS A 8 -10.967 -9.635 3.368 1.00 0.00 C ATOM 113 CD LYS A 8 -12.094 -9.594 4.410 1.00 0.00 C ATOM 114 CE LYS A 8 -12.227 -8.197 5.034 1.00 0.00 C ATOM 115 NZ LYS A 8 -13.249 -8.175 6.113 1.00 0.00 N ATOM 0 H LYS A 8 -11.042 -8.014 -0.514 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.376 -7.988 1.950 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.943 -8.065 2.264 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.906 -9.606 1.431 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.716 -10.675 3.158 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.076 -9.171 3.791 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.036 -9.876 3.941 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.896 -10.327 5.192 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -11.264 -7.885 5.438 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.497 -7.477 4.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.312 -7.217 6.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.173 -8.449 5.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.978 -8.844 6.862 1.00 0.00 H new ATOM 129 N ILE A 9 -8.678 -9.468 -0.507 1.00 0.00 N ATOM 130 CA ILE A 9 -7.594 -10.258 -1.088 1.00 0.00 C ATOM 131 C ILE A 9 -6.268 -10.110 -0.308 1.00 0.00 C ATOM 132 O ILE A 9 -6.146 -9.288 0.601 1.00 0.00 O ATOM 133 CB ILE A 9 -7.447 -9.867 -2.579 1.00 0.00 C ATOM 134 CG1 ILE A 9 -7.460 -8.363 -2.943 1.00 0.00 C ATOM 135 CG2 ILE A 9 -8.540 -10.569 -3.403 1.00 0.00 C ATOM 136 CD1 ILE A 9 -6.434 -7.494 -2.209 1.00 0.00 C ATOM 0 H ILE A 9 -9.036 -8.764 -1.152 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.846 -11.316 -1.016 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.435 -10.194 -2.818 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.290 -8.266 -4.015 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -8.455 -7.967 -2.741 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -8.437 -10.294 -4.453 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -8.437 -11.649 -3.299 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.522 -10.262 -3.042 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.530 -6.460 -2.539 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.612 -7.550 -1.135 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.429 -7.853 -2.430 1.00 0.00 H new ATOM 148 N LEU A 10 -5.250 -10.888 -0.688 1.00 0.00 N ATOM 149 CA LEU A 10 -3.869 -10.770 -0.204 1.00 0.00 C ATOM 150 C LEU A 10 -2.969 -10.263 -1.341 1.00 0.00 C ATOM 151 O LEU A 10 -2.364 -11.054 -2.071 1.00 0.00 O ATOM 152 CB LEU A 10 -3.402 -12.119 0.383 1.00 0.00 C ATOM 153 CG LEU A 10 -3.986 -12.429 1.775 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.770 -13.904 2.115 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.311 -11.595 2.869 1.00 0.00 C ATOM 0 H LEU A 10 -5.367 -11.643 -1.364 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.808 -10.040 0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.680 -12.919 -0.303 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.314 -12.119 0.448 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.048 -12.187 1.738 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.186 -14.115 3.100 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.268 -14.526 1.371 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.703 -14.124 2.117 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.749 -11.841 3.836 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.244 -11.815 2.888 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.460 -10.535 2.662 1.00 0.00 H new ATOM 167 N LYS A 11 -2.895 -8.934 -1.506 1.00 0.00 N ATOM 168 CA LYS A 11 -1.990 -8.272 -2.461 1.00 0.00 C ATOM 169 C LYS A 11 -1.365 -7.010 -1.836 1.00 0.00 C ATOM 170 O LYS A 11 -1.725 -5.897 -2.225 1.00 0.00 O ATOM 171 CB LYS A 11 -2.744 -8.015 -3.786 1.00 0.00 C ATOM 172 CG LYS A 11 -1.826 -7.616 -4.960 1.00 0.00 C ATOM 173 CD LYS A 11 -0.952 -8.752 -5.530 1.00 0.00 C ATOM 174 CE LYS A 11 -1.586 -9.512 -6.708 1.00 0.00 C ATOM 175 NZ LYS A 11 -2.739 -10.363 -6.310 1.00 0.00 N ATOM 0 H LYS A 11 -3.469 -8.279 -0.974 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.147 -8.921 -2.699 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.296 -8.914 -4.059 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.479 -7.226 -3.627 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.445 -7.218 -5.764 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.173 -6.808 -4.630 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.001 -8.333 -5.854 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.733 -9.461 -4.732 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.916 -8.794 -7.459 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.827 -10.138 -7.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.023 -10.961 -7.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.465 -10.967 -5.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.537 -9.758 -6.030 1.00 0.00 H new ATOM 189 N PRO A 12 -0.460 -7.166 -0.848 1.00 0.00 N ATOM 190 CA PRO A 12 0.190 -6.037 -0.186 1.00 0.00 C ATOM 191 C PRO A 12 1.145 -5.287 -1.117 1.00 0.00 C ATOM 192 O PRO A 12 1.414 -5.702 -2.246 1.00 0.00 O ATOM 193 CB PRO A 12 0.881 -6.622 1.051 1.00 0.00 C ATOM 194 CG PRO A 12 1.136 -8.079 0.683 1.00 0.00 C ATOM 195 CD PRO A 12 -0.011 -8.425 -0.266 1.00 0.00 C ATOM 0 HA PRO A 12 -0.533 -5.275 0.106 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.811 -6.099 1.272 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.250 -6.539 1.936 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.105 -8.205 0.201 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.132 -8.720 1.564 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.322 -9.114 -1.042 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.823 -8.916 0.270 1.00 0.00 H new ATOM 203 N VAL A 13 1.645 -4.153 -0.636 1.00 0.00 N ATOM 204 CA VAL A 13 2.470 -3.182 -1.376 1.00 0.00 C ATOM 205 C VAL A 13 3.576 -2.602 -0.495 1.00 0.00 C ATOM 206 O VAL A 13 3.484 -2.657 0.732 1.00 0.00 O ATOM 207 CB VAL A 13 1.594 -2.037 -1.926 1.00 0.00 C ATOM 208 CG1 VAL A 13 0.655 -2.546 -3.021 1.00 0.00 C ATOM 209 CG2 VAL A 13 0.758 -1.339 -0.841 1.00 0.00 C ATOM 0 H VAL A 13 1.482 -3.864 0.329 1.00 0.00 H new ATOM 0 HA VAL A 13 2.934 -3.714 -2.206 1.00 0.00 H new ATOM 0 HB VAL A 13 2.290 -1.305 -2.335 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.048 -1.720 -3.393 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.242 -2.962 -3.840 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.004 -3.319 -2.612 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.165 -0.544 -1.294 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.094 -2.064 -0.371 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.421 -0.913 -0.088 1.00 0.00 H new ATOM 219 N CYS A 14 4.583 -1.982 -1.113 1.00 0.00 N ATOM 220 CA CYS A 14 5.560 -1.133 -0.434 1.00 0.00 C ATOM 221 C CYS A 14 5.240 0.339 -0.727 1.00 0.00 C ATOM 222 O CYS A 14 5.286 0.753 -1.886 1.00 0.00 O ATOM 223 CB CYS A 14 6.984 -1.485 -0.884 1.00 0.00 C ATOM 224 SG CYS A 14 8.225 -0.766 0.220 1.00 0.00 S ATOM 0 H CYS A 14 4.744 -2.058 -2.117 1.00 0.00 H new ATOM 0 HA CYS A 14 5.502 -1.302 0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.102 -2.568 -0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.146 -1.123 -1.900 1.00 0.00 H new ATOM 229 N GLY A 15 4.876 1.130 0.284 1.00 0.00 N ATOM 230 CA GLY A 15 4.599 2.567 0.142 1.00 0.00 C ATOM 231 C GLY A 15 5.854 3.434 -0.035 1.00 0.00 C ATOM 232 O GLY A 15 6.961 3.025 0.317 1.00 0.00 O ATOM 0 H GLY A 15 4.763 0.789 1.239 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.944 2.716 -0.716 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.055 2.910 1.022 1.00 0.00 H new ATOM 236 N SER A 16 5.677 4.665 -0.528 1.00 0.00 N ATOM 237 CA SER A 16 6.767 5.633 -0.780 1.00 0.00 C ATOM 238 C SER A 16 7.588 5.993 0.472 1.00 0.00 C ATOM 239 O SER A 16 8.788 6.261 0.395 1.00 0.00 O ATOM 240 CB SER A 16 6.173 6.894 -1.423 1.00 0.00 C ATOM 241 OG SER A 16 7.198 7.716 -1.958 1.00 0.00 O ATOM 0 H SER A 16 4.756 5.030 -0.770 1.00 0.00 H new ATOM 0 HA SER A 16 7.474 5.153 -1.456 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.477 6.612 -2.213 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.603 7.452 -0.681 1.00 0.00 H new ATOM 0 HG SER A 16 6.799 8.513 -2.365 1.00 0.00 H new ATOM 247 N ASP A 17 6.960 5.926 1.649 1.00 0.00 N ATOM 248 CA ASP A 17 7.572 6.149 2.970 1.00 0.00 C ATOM 249 C ASP A 17 8.367 4.927 3.509 1.00 0.00 C ATOM 250 O ASP A 17 8.928 4.977 4.605 1.00 0.00 O ATOM 251 CB ASP A 17 6.428 6.549 3.917 1.00 0.00 C ATOM 252 CG ASP A 17 6.892 7.020 5.305 1.00 0.00 C ATOM 253 OD1 ASP A 17 7.758 7.924 5.396 1.00 0.00 O ATOM 254 OD2 ASP A 17 6.328 6.521 6.308 1.00 0.00 O ATOM 0 H ASP A 17 5.966 5.705 1.714 1.00 0.00 H new ATOM 0 HA ASP A 17 8.323 6.935 2.894 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.848 7.345 3.451 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.759 5.697 4.040 1.00 0.00 H new ATOM 259 N GLY A 18 8.406 3.812 2.767 1.00 0.00 N ATOM 260 CA GLY A 18 8.957 2.519 3.207 1.00 0.00 C ATOM 261 C GLY A 18 7.963 1.653 4.000 1.00 0.00 C ATOM 262 O GLY A 18 8.336 0.600 4.526 1.00 0.00 O ATOM 0 H GLY A 18 8.044 3.782 1.814 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.291 1.961 2.332 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.837 2.702 3.824 1.00 0.00 H new ATOM 266 N ARG A 19 6.702 2.098 4.103 1.00 0.00 N ATOM 267 CA ARG A 19 5.571 1.398 4.740 1.00 0.00 C ATOM 268 C ARG A 19 5.187 0.113 3.996 1.00 0.00 C ATOM 269 O ARG A 19 5.488 -0.048 2.815 1.00 0.00 O ATOM 270 CB ARG A 19 4.361 2.360 4.795 1.00 0.00 C ATOM 271 CG ARG A 19 3.809 2.607 6.204 1.00 0.00 C ATOM 272 CD ARG A 19 4.797 3.353 7.114 1.00 0.00 C ATOM 273 NE ARG A 19 4.095 3.931 8.278 1.00 0.00 N ATOM 274 CZ ARG A 19 3.606 5.155 8.392 1.00 0.00 C ATOM 275 NH1 ARG A 19 3.903 6.119 7.569 1.00 0.00 N ATOM 276 NH2 ARG A 19 2.789 5.449 9.362 1.00 0.00 N ATOM 0 H ARG A 19 6.426 3.004 3.725 1.00 0.00 H new ATOM 0 HA ARG A 19 5.874 1.103 5.745 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.653 3.316 4.360 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.563 1.956 4.171 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.886 3.182 6.131 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.554 1.651 6.661 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.575 2.669 7.454 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.292 4.144 6.551 1.00 0.00 H new ATOM 0 HE ARG A 19 3.974 3.318 9.084 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.541 5.948 6.792 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.498 7.046 7.702 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.523 4.734 10.039 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.415 6.394 9.445 1.00 0.00 H new ATOM 290 N THR A 20 4.419 -0.747 4.662 1.00 0.00 N ATOM 291 CA THR A 20 3.767 -1.936 4.084 1.00 0.00 C ATOM 292 C THR A 20 2.324 -2.022 4.578 1.00 0.00 C ATOM 293 O THR A 20 2.087 -2.236 5.768 1.00 0.00 O ATOM 294 CB THR A 20 4.539 -3.230 4.408 1.00 0.00 C ATOM 295 OG1 THR A 20 5.780 -3.243 3.734 1.00 0.00 O ATOM 296 CG2 THR A 20 3.814 -4.498 3.948 1.00 0.00 C ATOM 0 H THR A 20 4.222 -0.637 5.657 1.00 0.00 H new ATOM 0 HA THR A 20 3.769 -1.831 2.999 1.00 0.00 H new ATOM 0 HB THR A 20 4.644 -3.233 5.493 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.261 -4.069 3.950 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.411 -5.373 4.206 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.844 -4.562 4.441 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.670 -4.463 2.868 1.00 0.00 H new ATOM 304 N TYR A 21 1.361 -1.848 3.669 1.00 0.00 N ATOM 305 CA TYR A 21 -0.070 -2.025 3.926 1.00 0.00 C ATOM 306 C TYR A 21 -0.588 -3.327 3.299 1.00 0.00 C ATOM 307 O TYR A 21 -0.019 -3.839 2.331 1.00 0.00 O ATOM 308 CB TYR A 21 -0.839 -0.818 3.373 1.00 0.00 C ATOM 309 CG TYR A 21 -0.504 0.499 4.048 1.00 0.00 C ATOM 310 CD1 TYR A 21 -1.130 0.846 5.261 1.00 0.00 C ATOM 311 CD2 TYR A 21 0.430 1.378 3.464 1.00 0.00 C ATOM 312 CE1 TYR A 21 -0.842 2.080 5.877 1.00 0.00 C ATOM 313 CE2 TYR A 21 0.713 2.614 4.073 1.00 0.00 C ATOM 314 CZ TYR A 21 0.071 2.972 5.280 1.00 0.00 C ATOM 315 OH TYR A 21 0.332 4.167 5.876 1.00 0.00 O ATOM 0 H TYR A 21 1.561 -1.573 2.708 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.228 -2.093 5.002 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.633 -0.729 2.306 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.908 -1.004 3.477 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.832 0.165 5.720 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.929 1.102 2.547 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.322 2.343 6.808 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.422 3.290 3.618 1.00 0.00 H new ATOM 0 HH TYR A 21 0.983 4.665 5.339 1.00 0.00 H new ATOM 325 N ALA A 22 -1.701 -3.833 3.833 1.00 0.00 N ATOM 326 CA ALA A 22 -2.329 -5.100 3.445 1.00 0.00 C ATOM 327 C ALA A 22 -2.725 -5.170 1.961 1.00 0.00 C ATOM 328 O ALA A 22 -2.595 -6.232 1.350 1.00 0.00 O ATOM 329 CB ALA A 22 -3.562 -5.311 4.333 1.00 0.00 C ATOM 0 H ALA A 22 -2.210 -3.354 4.576 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.593 -5.892 3.587 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.048 -6.249 4.064 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.255 -5.348 5.378 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.260 -4.486 4.189 1.00 0.00 H new ATOM 335 N ASN A 23 -3.175 -4.051 1.371 1.00 0.00 N ATOM 336 CA ASN A 23 -3.412 -3.939 -0.061 1.00 0.00 C ATOM 337 C ASN A 23 -3.209 -2.501 -0.552 1.00 0.00 C ATOM 338 O ASN A 23 -3.112 -1.562 0.242 1.00 0.00 O ATOM 339 CB ASN A 23 -4.806 -4.461 -0.494 1.00 0.00 C ATOM 340 CG ASN A 23 -5.758 -5.035 0.558 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.532 -6.062 1.176 1.00 0.00 O ATOM 342 ND2 ASN A 23 -6.915 -4.438 0.728 1.00 0.00 N ATOM 0 H ASN A 23 -3.384 -3.196 1.887 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.670 -4.583 -0.533 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.323 -3.639 -0.988 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.646 -5.234 -1.246 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.604 -4.834 1.367 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.125 -3.578 0.221 1.00 0.00 H new ATOM 349 N SER A 24 -3.231 -2.319 -1.874 1.00 0.00 N ATOM 350 CA SER A 24 -3.043 -1.014 -2.510 1.00 0.00 C ATOM 351 C SER A 24 -4.104 0.019 -2.113 1.00 0.00 C ATOM 352 O SER A 24 -3.781 1.172 -1.837 1.00 0.00 O ATOM 353 CB SER A 24 -3.016 -1.146 -4.042 1.00 0.00 C ATOM 354 OG SER A 24 -2.264 -2.275 -4.452 1.00 0.00 O ATOM 0 H SER A 24 -3.381 -3.079 -2.538 1.00 0.00 H new ATOM 0 HA SER A 24 -2.081 -0.651 -2.147 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.035 -1.230 -4.419 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.588 -0.244 -4.479 1.00 0.00 H new ATOM 0 HG SER A 24 -2.267 -2.332 -5.430 1.00 0.00 H new ATOM 360 N CYS A 25 -5.366 -0.419 -2.024 1.00 0.00 N ATOM 361 CA CYS A 25 -6.536 0.355 -1.577 1.00 0.00 C ATOM 362 C CYS A 25 -6.330 1.009 -0.204 1.00 0.00 C ATOM 363 O CYS A 25 -6.682 2.158 0.051 1.00 0.00 O ATOM 364 CB CYS A 25 -7.713 -0.618 -1.494 1.00 0.00 C ATOM 365 SG CYS A 25 -9.344 0.166 -1.538 1.00 0.00 S ATOM 0 H CYS A 25 -5.614 -1.376 -2.275 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.711 1.164 -2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.642 -1.325 -2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.626 -1.195 -0.573 1.00 0.00 H new ATOM 370 N ILE A 26 -5.729 0.229 0.685 1.00 0.00 N ATOM 371 CA ILE A 26 -5.406 0.615 2.060 1.00 0.00 C ATOM 372 C ILE A 26 -4.267 1.639 2.092 1.00 0.00 C ATOM 373 O ILE A 26 -4.398 2.670 2.757 1.00 0.00 O ATOM 374 CB ILE A 26 -5.082 -0.639 2.907 1.00 0.00 C ATOM 375 CG1 ILE A 26 -6.193 -1.711 2.873 1.00 0.00 C ATOM 376 CG2 ILE A 26 -4.753 -0.285 4.360 1.00 0.00 C ATOM 377 CD1 ILE A 26 -7.569 -1.262 3.389 1.00 0.00 C ATOM 0 H ILE A 26 -5.441 -0.724 0.465 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.278 1.098 2.502 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.198 -1.069 2.437 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -6.306 -2.058 1.846 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.865 -2.566 3.464 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.532 -1.196 4.916 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.886 0.375 4.386 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -5.606 0.219 4.814 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -8.272 -2.092 3.320 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.482 -0.946 4.428 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.930 -0.429 2.785 1.00 0.00 H new ATOM 389 N ALA A 27 -3.183 1.403 1.346 1.00 0.00 N ATOM 390 CA ALA A 27 -2.093 2.373 1.190 1.00 0.00 C ATOM 391 C ALA A 27 -2.595 3.758 0.732 1.00 0.00 C ATOM 392 O ALA A 27 -2.355 4.762 1.410 1.00 0.00 O ATOM 393 CB ALA A 27 -1.037 1.800 0.237 1.00 0.00 C ATOM 0 H ALA A 27 -3.036 0.534 0.833 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.637 2.538 2.166 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.226 2.518 0.119 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -0.642 0.871 0.648 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.492 1.603 -0.734 1.00 0.00 H new ATOM 399 N ARG A 28 -3.357 3.816 -0.374 1.00 0.00 N ATOM 400 CA ARG A 28 -3.940 5.068 -0.894 1.00 0.00 C ATOM 401 C ARG A 28 -4.906 5.741 0.088 1.00 0.00 C ATOM 402 O ARG A 28 -4.886 6.964 0.210 1.00 0.00 O ATOM 403 CB ARG A 28 -4.575 4.857 -2.281 1.00 0.00 C ATOM 404 CG ARG A 28 -5.793 3.917 -2.295 1.00 0.00 C ATOM 405 CD ARG A 28 -6.410 3.782 -3.694 1.00 0.00 C ATOM 406 NE ARG A 28 -7.049 5.039 -4.139 1.00 0.00 N ATOM 407 CZ ARG A 28 -7.539 5.309 -5.336 1.00 0.00 C ATOM 408 NH1 ARG A 28 -7.512 4.442 -6.308 1.00 0.00 N ATOM 409 NH2 ARG A 28 -8.072 6.471 -5.581 1.00 0.00 N ATOM 0 H ARG A 28 -3.587 2.995 -0.934 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.112 5.767 -1.012 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.877 5.826 -2.678 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.817 4.458 -2.955 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.493 2.932 -1.936 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.547 4.293 -1.603 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.636 3.497 -4.406 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.149 2.981 -3.689 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.119 5.782 -3.443 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.103 3.520 -6.158 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.900 4.685 -7.219 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.113 7.178 -4.847 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.449 6.674 -6.507 1.00 0.00 H new ATOM 423 N CYS A 29 -5.702 4.965 0.828 1.00 0.00 N ATOM 424 CA CYS A 29 -6.620 5.472 1.855 1.00 0.00 C ATOM 425 C CYS A 29 -5.880 6.199 2.995 1.00 0.00 C ATOM 426 O CYS A 29 -6.319 7.248 3.471 1.00 0.00 O ATOM 427 CB CYS A 29 -7.446 4.303 2.401 1.00 0.00 C ATOM 428 SG CYS A 29 -8.809 4.777 3.497 1.00 0.00 S ATOM 0 H CYS A 29 -5.728 3.950 0.730 1.00 0.00 H new ATOM 0 HA CYS A 29 -7.277 6.211 1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.854 3.742 1.560 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.782 3.629 2.942 1.00 0.00 H new ATOM 0 HG CYS A 29 -9.437 3.710 3.895 1.00 0.00 H new ATOM 433 N ASN A 30 -4.720 5.668 3.395 1.00 0.00 N ATOM 434 CA ASN A 30 -3.789 6.267 4.351 1.00 0.00 C ATOM 435 C ASN A 30 -3.005 7.489 3.802 1.00 0.00 C ATOM 436 O ASN A 30 -2.254 8.119 4.550 1.00 0.00 O ATOM 437 CB ASN A 30 -2.857 5.148 4.843 1.00 0.00 C ATOM 438 CG ASN A 30 -3.514 4.299 5.920 1.00 0.00 C ATOM 439 OD1 ASN A 30 -3.457 4.601 7.104 1.00 0.00 O ATOM 440 ND2 ASN A 30 -4.176 3.227 5.553 1.00 0.00 N ATOM 0 H ASN A 30 -4.392 4.768 3.044 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.360 6.688 5.178 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.575 4.514 4.002 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.939 5.586 5.235 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.640 2.649 6.254 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.226 2.971 4.567 1.00 0.00 H new ATOM 447 N GLY A 31 -3.190 7.861 2.530 1.00 0.00 N ATOM 448 CA GLY A 31 -2.699 9.114 1.937 1.00 0.00 C ATOM 449 C GLY A 31 -1.330 9.035 1.249 1.00 0.00 C ATOM 450 O GLY A 31 -0.818 10.066 0.804 1.00 0.00 O ATOM 0 H GLY A 31 -3.701 7.282 1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.432 9.461 1.208 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.648 9.869 2.721 1.00 0.00 H new ATOM 454 N VAL A 32 -0.728 7.845 1.142 1.00 0.00 N ATOM 455 CA VAL A 32 0.591 7.588 0.560 1.00 0.00 C ATOM 456 C VAL A 32 0.494 6.640 -0.640 1.00 0.00 C ATOM 457 O VAL A 32 -0.213 5.633 -0.603 1.00 0.00 O ATOM 458 CB VAL A 32 1.541 7.016 1.627 1.00 0.00 C ATOM 459 CG1 VAL A 32 2.132 8.137 2.489 1.00 0.00 C ATOM 460 CG2 VAL A 32 0.925 5.963 2.559 1.00 0.00 C ATOM 0 H VAL A 32 -1.173 6.991 1.478 1.00 0.00 H new ATOM 0 HA VAL A 32 0.994 8.535 0.202 1.00 0.00 H new ATOM 0 HB VAL A 32 2.312 6.508 1.047 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.800 7.708 3.236 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.690 8.827 1.856 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.326 8.675 2.989 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.676 5.625 3.273 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.084 6.401 3.097 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.576 5.115 1.970 1.00 0.00 H new ATOM 470 N SER A 33 1.204 6.958 -1.723 1.00 0.00 N ATOM 471 CA SER A 33 1.287 6.140 -2.930 1.00 0.00 C ATOM 472 C SER A 33 2.187 4.921 -2.741 1.00 0.00 C ATOM 473 O SER A 33 3.116 4.915 -1.926 1.00 0.00 O ATOM 474 CB SER A 33 1.814 6.985 -4.094 1.00 0.00 C ATOM 475 OG SER A 33 2.747 7.976 -3.675 1.00 0.00 O ATOM 0 H SER A 33 1.752 7.816 -1.785 1.00 0.00 H new ATOM 0 HA SER A 33 0.281 5.780 -3.148 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.288 6.332 -4.826 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.976 7.470 -4.595 1.00 0.00 H new ATOM 0 HG SER A 33 3.054 8.486 -4.453 1.00 0.00 H new ATOM 481 N ILE A 34 1.932 3.884 -3.539 1.00 0.00 N ATOM 482 CA ILE A 34 2.727 2.673 -3.604 1.00 0.00 C ATOM 483 C ILE A 34 3.990 2.931 -4.441 1.00 0.00 C ATOM 484 O ILE A 34 3.918 3.419 -5.572 1.00 0.00 O ATOM 485 CB ILE A 34 1.854 1.489 -4.078 1.00 0.00 C ATOM 486 CG1 ILE A 34 1.692 1.298 -5.603 1.00 0.00 C ATOM 487 CG2 ILE A 34 0.486 1.499 -3.357 1.00 0.00 C ATOM 488 CD1 ILE A 34 1.034 -0.034 -5.980 1.00 0.00 C ATOM 0 H ILE A 34 1.137 3.871 -4.178 1.00 0.00 H new ATOM 0 HA ILE A 34 3.084 2.383 -2.616 1.00 0.00 H new ATOM 0 HB ILE A 34 2.429 0.610 -3.788 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.094 2.117 -6.003 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.672 1.358 -6.076 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.114 0.658 -3.704 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.641 1.415 -2.281 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.034 2.431 -3.577 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.950 -0.104 -7.064 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.643 -0.858 -5.609 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.040 -0.088 -5.535 1.00 0.00 H new ATOM 500 N LYS A 35 5.161 2.647 -3.866 1.00 0.00 N ATOM 501 CA LYS A 35 6.458 2.683 -4.560 1.00 0.00 C ATOM 502 C LYS A 35 6.680 1.433 -5.418 1.00 0.00 C ATOM 503 O LYS A 35 7.236 1.531 -6.511 1.00 0.00 O ATOM 504 CB LYS A 35 7.587 2.857 -3.528 1.00 0.00 C ATOM 505 CG LYS A 35 8.862 3.500 -4.101 1.00 0.00 C ATOM 506 CD LYS A 35 8.663 4.980 -4.488 1.00 0.00 C ATOM 507 CE LYS A 35 9.980 5.686 -4.835 1.00 0.00 C ATOM 508 NZ LYS A 35 10.555 5.217 -6.124 1.00 0.00 N ATOM 0 H LYS A 35 5.240 2.380 -2.885 1.00 0.00 H new ATOM 0 HA LYS A 35 6.462 3.534 -5.241 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.221 3.470 -2.704 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.839 1.882 -3.112 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.663 3.426 -3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.183 2.940 -4.979 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.988 5.040 -5.342 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.181 5.505 -3.663 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.809 6.761 -4.887 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.701 5.516 -4.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.443 5.724 -6.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.744 4.196 -6.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.880 5.403 -6.893 1.00 0.00 H new ATOM 522 N SER A 36 6.218 0.273 -4.938 1.00 0.00 N ATOM 523 CA SER A 36 6.146 -0.978 -5.703 1.00 0.00 C ATOM 524 C SER A 36 5.050 -1.919 -5.186 1.00 0.00 C ATOM 525 O SER A 36 4.462 -1.723 -4.119 1.00 0.00 O ATOM 526 CB SER A 36 7.503 -1.693 -5.694 1.00 0.00 C ATOM 527 OG SER A 36 7.562 -2.692 -6.701 1.00 0.00 O ATOM 0 H SER A 36 5.875 0.175 -3.982 1.00 0.00 H new ATOM 0 HA SER A 36 5.886 -0.709 -6.727 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.301 -0.967 -5.851 1.00 0.00 H new ATOM 0 HB3 SER A 36 7.672 -2.147 -4.717 1.00 0.00 H new ATOM 0 HG SER A 36 8.438 -3.131 -6.675 1.00 0.00 H new ATOM 533 N GLU A 37 4.785 -2.952 -5.974 1.00 0.00 N ATOM 534 CA GLU A 37 3.843 -4.034 -5.732 1.00 0.00 C ATOM 535 C GLU A 37 4.493 -5.147 -4.888 1.00 0.00 C ATOM 536 O GLU A 37 5.687 -5.438 -5.022 1.00 0.00 O ATOM 537 CB GLU A 37 3.410 -4.616 -7.086 1.00 0.00 C ATOM 538 CG GLU A 37 2.998 -3.584 -8.150 1.00 0.00 C ATOM 539 CD GLU A 37 2.487 -4.274 -9.429 1.00 0.00 C ATOM 540 OE1 GLU A 37 3.305 -4.864 -10.180 1.00 0.00 O ATOM 541 OE2 GLU A 37 1.264 -4.221 -9.709 1.00 0.00 O ATOM 0 H GLU A 37 5.261 -3.063 -6.869 1.00 0.00 H new ATOM 0 HA GLU A 37 2.984 -3.644 -5.186 1.00 0.00 H new ATOM 0 HB2 GLU A 37 4.230 -5.214 -7.484 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.573 -5.294 -6.919 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.220 -2.935 -7.748 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.850 -2.948 -8.392 1.00 0.00 H new ATOM 548 N GLY A 38 3.701 -5.801 -4.039 1.00 0.00 N ATOM 549 CA GLY A 38 4.170 -6.741 -3.017 1.00 0.00 C ATOM 550 C GLY A 38 4.707 -6.013 -1.778 1.00 0.00 C ATOM 551 O GLY A 38 5.261 -4.915 -1.869 1.00 0.00 O ATOM 0 H GLY A 38 2.687 -5.690 -4.042 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.352 -7.399 -2.726 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.954 -7.372 -3.436 1.00 0.00 H new ATOM 555 N SER A 39 4.573 -6.632 -0.605 1.00 0.00 N ATOM 556 CA SER A 39 5.236 -6.182 0.628 1.00 0.00 C ATOM 557 C SER A 39 6.759 -6.162 0.465 1.00 0.00 C ATOM 558 O SER A 39 7.349 -7.092 -0.097 1.00 0.00 O ATOM 559 CB SER A 39 4.852 -7.069 1.816 1.00 0.00 C ATOM 560 OG SER A 39 4.770 -8.444 1.461 1.00 0.00 O ATOM 0 H SER A 39 3.999 -7.465 -0.478 1.00 0.00 H new ATOM 0 HA SER A 39 4.895 -5.166 0.825 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.587 -6.945 2.611 1.00 0.00 H new ATOM 0 HB3 SER A 39 3.892 -6.742 2.215 1.00 0.00 H new ATOM 0 HG SER A 39 4.524 -8.971 2.250 1.00 0.00 H new ATOM 566 N CYS A 40 7.403 -5.091 0.934 1.00 0.00 N ATOM 567 CA CYS A 40 8.853 -4.935 0.777 1.00 0.00 C ATOM 568 C CYS A 40 9.678 -5.691 1.837 1.00 0.00 C ATOM 569 O CYS A 40 9.200 -5.940 2.951 1.00 0.00 O ATOM 570 CB CYS A 40 9.268 -3.457 0.699 1.00 0.00 C ATOM 571 SG CYS A 40 8.333 -2.222 1.630 1.00 0.00 S ATOM 0 H CYS A 40 6.947 -4.321 1.424 1.00 0.00 H new ATOM 0 HA CYS A 40 9.088 -5.403 -0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.307 -3.392 1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.241 -3.165 -0.351 1.00 0.00 H new ATOM 576 N PRO A 41 10.943 -6.024 1.510 1.00 0.00 N ATOM 577 CA PRO A 41 11.899 -6.592 2.458 1.00 0.00 C ATOM 578 C PRO A 41 12.364 -5.543 3.482 1.00 0.00 C ATOM 579 O PRO A 41 12.384 -4.340 3.207 1.00 0.00 O ATOM 580 CB PRO A 41 13.057 -7.094 1.586 1.00 0.00 C ATOM 581 CG PRO A 41 13.044 -6.142 0.389 1.00 0.00 C ATOM 582 CD PRO A 41 11.557 -5.846 0.198 1.00 0.00 C ATOM 0 HA PRO A 41 11.464 -7.395 3.053 1.00 0.00 H new ATOM 0 HB2 PRO A 41 14.007 -7.055 2.119 1.00 0.00 H new ATOM 0 HB3 PRO A 41 12.907 -8.129 1.277 1.00 0.00 H new ATOM 0 HG2 PRO A 41 13.613 -5.234 0.590 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.480 -6.603 -0.497 1.00 0.00 H new ATOM 0 HD2 PRO A 41 11.405 -4.831 -0.170 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.115 -6.521 -0.535 1.00 0.00 H new ATOM 590 N THR A 42 12.791 -5.997 4.663 1.00 0.00 N ATOM 591 CA THR A 42 13.204 -5.143 5.799 1.00 0.00 C ATOM 592 C THR A 42 14.607 -4.526 5.652 1.00 0.00 C ATOM 593 O THR A 42 15.055 -3.777 6.522 1.00 0.00 O ATOM 594 CB THR A 42 13.126 -5.916 7.138 1.00 0.00 C ATOM 595 OG1 THR A 42 12.283 -7.052 7.052 1.00 0.00 O ATOM 596 CG2 THR A 42 12.555 -5.042 8.258 1.00 0.00 C ATOM 0 H THR A 42 12.864 -6.993 4.869 1.00 0.00 H new ATOM 0 HA THR A 42 12.493 -4.317 5.797 1.00 0.00 H new ATOM 0 HB THR A 42 14.151 -6.216 7.355 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.264 -7.511 7.917 1.00 0.00 H new ATOM 0 HG21 THR A 42 12.515 -5.617 9.183 1.00 0.00 H new ATOM 0 HG22 THR A 42 13.193 -4.170 8.400 1.00 0.00 H new ATOM 0 HG23 THR A 42 11.550 -4.716 7.989 1.00 0.00 H new ATOM 604 N GLY A 43 15.322 -4.839 4.565 1.00 0.00 N ATOM 605 CA GLY A 43 16.702 -4.398 4.306 1.00 0.00 C ATOM 606 C GLY A 43 17.782 -5.187 5.069 1.00 0.00 C ATOM 607 O GLY A 43 18.911 -4.706 5.203 1.00 0.00 O ATOM 0 H GLY A 43 14.947 -5.423 3.818 1.00 0.00 H new ATOM 0 HA2 GLY A 43 16.900 -4.477 3.237 1.00 0.00 H new ATOM 0 HA3 GLY A 43 16.788 -3.344 4.569 1.00 0.00 H new ATOM 611 N ILE A 44 17.432 -6.372 5.593 1.00 0.00 N ATOM 612 CA ILE A 44 18.295 -7.298 6.359 1.00 0.00 C ATOM 613 C ILE A 44 19.585 -7.705 5.615 1.00 0.00 C ATOM 614 O ILE A 44 20.653 -7.744 6.269 1.00 0.00 O ATOM 615 CB ILE A 44 17.457 -8.497 6.864 1.00 0.00 C ATOM 616 CG1 ILE A 44 18.238 -9.298 7.929 1.00 0.00 C ATOM 617 CG2 ILE A 44 16.979 -9.403 5.712 1.00 0.00 C ATOM 618 CD1 ILE A 44 17.378 -10.318 8.686 1.00 0.00 C ATOM 619 OXT ILE A 44 19.544 -7.958 4.387 1.00 0.00 O ATOM 0 H ILE A 44 16.484 -6.735 5.490 1.00 0.00 H new ATOM 0 HA ILE A 44 18.670 -6.763 7.232 1.00 0.00 H new ATOM 0 HB ILE A 44 16.559 -8.093 7.332 1.00 0.00 H new ATOM 0 HG12 ILE A 44 19.064 -9.820 7.445 1.00 0.00 H new ATOM 0 HG13 ILE A 44 18.676 -8.603 8.645 1.00 0.00 H new ATOM 0 HG21 ILE A 44 16.395 -10.230 6.117 1.00 0.00 H new ATOM 0 HG22 ILE A 44 16.360 -8.824 5.026 1.00 0.00 H new ATOM 0 HG23 ILE A 44 17.843 -9.797 5.177 1.00 0.00 H new ATOM 0 HD11 ILE A 44 17.994 -10.842 9.417 1.00 0.00 H new ATOM 0 HD12 ILE A 44 16.567 -9.801 9.199 1.00 0.00 H new ATOM 0 HD13 ILE A 44 16.961 -11.037 7.981 1.00 0.00 H new TER 631 ILE A 44