USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 357 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 30 SER OG : rot 56:sc= 0.347 USER MOD Set 1.2: A 32 TYR OH : rot 32:sc= 0.342 USER MOD Single : A 2 HIS : no HD1:sc= -0.225 X(o=-0.23,f=-0.0097) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0109 USER MOD Single : A 16 ASN : amide:sc= -0.384 X(o=-0.38,f=-0.5) USER MOD Single : A 22 MET CE :methyl -127:sc= 0 (180deg=-0.079) USER MOD Single : A 24 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0139) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.109 K(o=-0.11,f=-1.9!) USER MOD Single : A 35 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0213) USER MOD Single : A 37 GLN : amide:sc= 0.59 K(o=0.59,f=-0.38) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0638 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0594 USER MOD Single : A 48 ASN : amide:sc= 0.354 X(o=0.35,f=0) USER MOD ----------------------------------------------------------------- ATOM 14 N HIS A 2 -10.228 -11.937 -11.112 1.00 0.00 N ATOM 15 CA HIS A 2 -10.067 -11.817 -9.666 1.00 0.00 C ATOM 16 C HIS A 2 -8.842 -10.964 -9.308 1.00 0.00 C ATOM 17 O HIS A 2 -8.196 -10.395 -10.184 1.00 0.00 O ATOM 18 CB HIS A 2 -9.991 -13.220 -9.045 1.00 0.00 C ATOM 19 CG HIS A 2 -8.622 -13.846 -9.120 1.00 0.00 C ATOM 20 ND1 HIS A 2 -8.148 -14.508 -10.242 1.00 0.00 N ATOM 21 CD2 HIS A 2 -7.600 -13.902 -8.204 1.00 0.00 C ATOM 22 CE1 HIS A 2 -6.899 -14.917 -9.961 1.00 0.00 C ATOM 23 NE2 HIS A 2 -6.506 -14.581 -8.730 1.00 0.00 N ATOM 0 HA HIS A 2 -10.933 -11.301 -9.251 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -10.297 -13.162 -8.000 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -10.705 -13.870 -9.550 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -7.640 -13.477 -7.212 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -6.278 -15.461 -10.658 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -5.612 -14.777 -8.280 1.00 0.00 H new ATOM 31 N LEU A 3 -8.514 -10.903 -8.013 1.00 0.00 N ATOM 32 CA LEU A 3 -7.400 -10.138 -7.474 1.00 0.00 C ATOM 33 C LEU A 3 -6.144 -11.005 -7.480 1.00 0.00 C ATOM 34 O LEU A 3 -5.847 -11.682 -6.496 1.00 0.00 O ATOM 35 CB LEU A 3 -7.727 -9.719 -6.036 1.00 0.00 C ATOM 36 CG LEU A 3 -9.010 -8.890 -5.903 1.00 0.00 C ATOM 37 CD1 LEU A 3 -9.237 -8.628 -4.411 1.00 0.00 C ATOM 38 CD2 LEU A 3 -8.902 -7.582 -6.691 1.00 0.00 C ATOM 0 H LEU A 3 -9.037 -11.403 -7.294 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.231 -9.250 -8.084 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.820 -10.614 -5.420 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.892 -9.143 -5.638 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.859 -9.432 -6.320 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.144 -8.039 -4.279 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.342 -9.578 -3.887 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.387 -8.081 -4.004 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.825 -7.013 -6.580 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.066 -6.996 -6.310 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.738 -7.805 -7.745 1.00 0.00 H new ATOM 50 N VAL A 4 -5.406 -10.984 -8.594 1.00 0.00 N ATOM 51 CA VAL A 4 -4.186 -11.766 -8.741 1.00 0.00 C ATOM 52 C VAL A 4 -3.009 -10.907 -8.296 1.00 0.00 C ATOM 53 O VAL A 4 -2.994 -9.707 -8.564 1.00 0.00 O ATOM 54 CB VAL A 4 -4.040 -12.290 -10.183 1.00 0.00 C ATOM 55 CG1 VAL A 4 -3.695 -11.198 -11.205 1.00 0.00 C ATOM 56 CG2 VAL A 4 -2.976 -13.392 -10.248 1.00 0.00 C ATOM 0 H VAL A 4 -5.641 -10.425 -9.414 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.221 -12.653 -8.108 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.019 -12.685 -10.453 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.608 -11.642 -12.197 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.483 -10.445 -11.212 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.749 -10.731 -10.933 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.886 -13.751 -11.273 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.017 -12.992 -9.918 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.267 -14.218 -9.599 1.00 0.00 H new ATOM 66 N LYS A 5 -2.034 -11.513 -7.610 1.00 0.00 N ATOM 67 CA LYS A 5 -0.856 -10.806 -7.131 1.00 0.00 C ATOM 68 C LYS A 5 -0.100 -10.198 -8.311 1.00 0.00 C ATOM 69 O LYS A 5 0.112 -10.862 -9.325 1.00 0.00 O ATOM 70 CB LYS A 5 0.051 -11.746 -6.327 1.00 0.00 C ATOM 71 CG LYS A 5 -0.616 -12.163 -5.010 1.00 0.00 C ATOM 72 CD LYS A 5 0.263 -13.102 -4.176 1.00 0.00 C ATOM 73 CE LYS A 5 1.509 -12.398 -3.625 1.00 0.00 C ATOM 74 NZ LYS A 5 2.256 -13.278 -2.711 1.00 0.00 N ATOM 0 H LYS A 5 -2.045 -12.505 -7.375 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.174 -10.001 -6.468 1.00 0.00 H new ATOM 0 HB2 LYS A 5 0.279 -12.632 -6.920 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.999 -11.251 -6.117 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.846 -11.272 -4.426 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.564 -12.656 -5.227 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.321 -13.502 -3.348 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.569 -13.950 -4.789 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.154 -12.095 -4.450 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.214 -11.489 -3.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.094 -12.776 -2.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.646 -13.547 -1.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.556 -14.133 -3.221 1.00 0.00 H new ATOM 88 N CYS A 6 0.292 -8.928 -8.169 1.00 0.00 N ATOM 89 CA CYS A 6 1.011 -8.179 -9.188 1.00 0.00 C ATOM 90 C CYS A 6 2.322 -8.881 -9.549 1.00 0.00 C ATOM 91 O CYS A 6 3.100 -9.229 -8.661 1.00 0.00 O ATOM 92 CB CYS A 6 1.301 -6.774 -8.653 1.00 0.00 C ATOM 93 SG CYS A 6 -0.166 -5.755 -8.378 1.00 0.00 S ATOM 0 H CYS A 6 0.112 -8.387 -7.323 1.00 0.00 H new ATOM 0 HA CYS A 6 0.400 -8.117 -10.089 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.847 -6.863 -7.714 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.957 -6.260 -9.356 1.00 0.00 H new ATOM 98 N ALA A 7 2.567 -9.078 -10.851 1.00 0.00 N ATOM 99 CA ALA A 7 3.822 -9.631 -11.352 1.00 0.00 C ATOM 100 C ALA A 7 4.961 -8.654 -11.046 1.00 0.00 C ATOM 101 O ALA A 7 4.699 -7.506 -10.708 1.00 0.00 O ATOM 102 CB ALA A 7 3.703 -9.878 -12.858 1.00 0.00 C ATOM 0 H ALA A 7 1.895 -8.856 -11.585 1.00 0.00 H new ATOM 0 HA ALA A 7 4.037 -10.581 -10.862 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.639 -10.291 -13.234 1.00 0.00 H new ATOM 0 HB2 ALA A 7 2.893 -10.582 -13.048 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.492 -8.937 -13.366 1.00 0.00 H new ATOM 108 N GLU A 8 6.222 -9.086 -11.156 1.00 0.00 N ATOM 109 CA GLU A 8 7.371 -8.266 -10.781 1.00 0.00 C ATOM 110 C GLU A 8 7.440 -6.903 -11.482 1.00 0.00 C ATOM 111 O GLU A 8 7.951 -5.946 -10.904 1.00 0.00 O ATOM 112 CB GLU A 8 8.678 -9.059 -10.876 1.00 0.00 C ATOM 113 CG GLU A 8 8.980 -9.697 -12.242 1.00 0.00 C ATOM 114 CD GLU A 8 9.271 -8.677 -13.340 1.00 0.00 C ATOM 115 OE1 GLU A 8 10.191 -7.857 -13.129 1.00 0.00 O ATOM 116 OE2 GLU A 8 8.566 -8.734 -14.371 1.00 0.00 O ATOM 0 H GLU A 8 6.471 -10.011 -11.507 1.00 0.00 H new ATOM 0 HA GLU A 8 7.220 -8.008 -9.733 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.503 -8.395 -10.617 1.00 0.00 H new ATOM 0 HB3 GLU A 8 8.656 -9.849 -10.125 1.00 0.00 H new ATOM 0 HG2 GLU A 8 9.836 -10.364 -12.141 1.00 0.00 H new ATOM 0 HG3 GLU A 8 8.131 -10.311 -12.543 1.00 0.00 H new ATOM 123 N LYS A 9 6.925 -6.798 -12.711 1.00 0.00 N ATOM 124 CA LYS A 9 6.824 -5.550 -13.437 1.00 0.00 C ATOM 125 C LYS A 9 5.919 -4.572 -12.678 1.00 0.00 C ATOM 126 O LYS A 9 6.195 -3.375 -12.624 1.00 0.00 O ATOM 127 CB LYS A 9 6.266 -5.899 -14.824 1.00 0.00 C ATOM 128 CG LYS A 9 6.241 -4.712 -15.784 1.00 0.00 C ATOM 129 CD LYS A 9 4.903 -3.958 -15.775 1.00 0.00 C ATOM 130 CE LYS A 9 4.937 -2.802 -16.778 1.00 0.00 C ATOM 131 NZ LYS A 9 3.662 -2.067 -16.787 1.00 0.00 N ATOM 0 H LYS A 9 6.563 -7.598 -13.229 1.00 0.00 H new ATOM 0 HA LYS A 9 7.790 -5.056 -13.539 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.868 -6.696 -15.260 1.00 0.00 H new ATOM 0 HB3 LYS A 9 5.254 -6.288 -14.713 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.042 -4.022 -15.520 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.445 -5.065 -16.795 1.00 0.00 H new ATOM 0 HD2 LYS A 9 4.091 -4.641 -16.025 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.701 -3.575 -14.775 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.750 -2.122 -16.525 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.144 -3.189 -17.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.714 -1.290 -17.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.891 -2.713 -17.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.479 -1.679 -15.840 1.00 0.00 H new ATOM 145 N GLU A 10 4.839 -5.105 -12.098 1.00 0.00 N ATOM 146 CA GLU A 10 3.781 -4.379 -11.419 1.00 0.00 C ATOM 147 C GLU A 10 3.944 -4.316 -9.897 1.00 0.00 C ATOM 148 O GLU A 10 3.323 -3.449 -9.287 1.00 0.00 O ATOM 149 CB GLU A 10 2.456 -5.083 -11.717 1.00 0.00 C ATOM 150 CG GLU A 10 2.048 -5.032 -13.194 1.00 0.00 C ATOM 151 CD GLU A 10 0.737 -5.781 -13.440 1.00 0.00 C ATOM 152 OE1 GLU A 10 0.615 -6.911 -12.916 1.00 0.00 O ATOM 153 OE2 GLU A 10 -0.122 -5.217 -14.152 1.00 0.00 O ATOM 0 H GLU A 10 4.678 -6.112 -12.094 1.00 0.00 H new ATOM 0 HA GLU A 10 3.816 -3.354 -11.788 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.531 -6.125 -11.406 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.669 -4.627 -11.116 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.939 -3.994 -13.507 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.838 -5.468 -13.806 1.00 0.00 H new ATOM 160 N LYS A 11 4.728 -5.202 -9.260 1.00 0.00 N ATOM 161 CA LYS A 11 4.814 -5.239 -7.799 1.00 0.00 C ATOM 162 C LYS A 11 5.314 -3.915 -7.213 1.00 0.00 C ATOM 163 O LYS A 11 5.034 -3.600 -6.059 1.00 0.00 O ATOM 164 CB LYS A 11 5.652 -6.437 -7.321 1.00 0.00 C ATOM 165 CG LYS A 11 7.163 -6.222 -7.468 1.00 0.00 C ATOM 166 CD LYS A 11 7.935 -7.455 -6.989 1.00 0.00 C ATOM 167 CE LYS A 11 9.427 -7.288 -7.292 1.00 0.00 C ATOM 168 NZ LYS A 11 10.194 -8.472 -6.872 1.00 0.00 N ATOM 0 H LYS A 11 5.306 -5.896 -9.734 1.00 0.00 H new ATOM 0 HA LYS A 11 3.802 -5.377 -7.419 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.421 -6.638 -6.275 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.362 -7.322 -7.887 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.406 -6.017 -8.511 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.469 -5.349 -6.892 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.786 -7.594 -5.918 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.553 -8.348 -7.483 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.567 -7.122 -8.360 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.808 -6.405 -6.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.201 -8.329 -7.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.079 -8.615 -5.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.845 -9.310 -7.380 1.00 0.00 H new ATOM 182 N THR A 12 6.047 -3.143 -8.023 1.00 0.00 N ATOM 183 CA THR A 12 6.601 -1.853 -7.655 1.00 0.00 C ATOM 184 C THR A 12 5.525 -0.770 -7.566 1.00 0.00 C ATOM 185 O THR A 12 5.733 0.226 -6.875 1.00 0.00 O ATOM 186 CB THR A 12 7.644 -1.443 -8.696 1.00 0.00 C ATOM 187 OG1 THR A 12 7.082 -1.521 -9.991 1.00 0.00 O ATOM 188 CG2 THR A 12 8.889 -2.333 -8.626 1.00 0.00 C ATOM 0 H THR A 12 6.273 -3.415 -8.980 1.00 0.00 H new ATOM 0 HA THR A 12 7.055 -1.951 -6.669 1.00 0.00 H new ATOM 0 HB THR A 12 7.946 -0.418 -8.481 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.752 -1.256 -10.655 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.608 -2.013 -9.380 1.00 0.00 H new ATOM 0 HG22 THR A 12 9.339 -2.251 -7.637 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.606 -3.369 -8.812 1.00 0.00 H new ATOM 196 N PHE A 13 4.392 -0.959 -8.259 1.00 0.00 N ATOM 197 CA PHE A 13 3.281 -0.018 -8.323 1.00 0.00 C ATOM 198 C PHE A 13 2.841 0.459 -6.936 1.00 0.00 C ATOM 199 O PHE A 13 2.353 1.578 -6.808 1.00 0.00 O ATOM 200 CB PHE A 13 2.109 -0.667 -9.071 1.00 0.00 C ATOM 201 CG PHE A 13 0.918 0.251 -9.253 1.00 0.00 C ATOM 202 CD1 PHE A 13 0.950 1.256 -10.235 1.00 0.00 C ATOM 203 CD2 PHE A 13 -0.212 0.117 -8.426 1.00 0.00 C ATOM 204 CE1 PHE A 13 -0.110 2.175 -10.336 1.00 0.00 C ATOM 205 CE2 PHE A 13 -1.257 1.053 -8.505 1.00 0.00 C ATOM 206 CZ PHE A 13 -1.204 2.085 -9.457 1.00 0.00 C ATOM 0 H PHE A 13 4.226 -1.803 -8.807 1.00 0.00 H new ATOM 0 HA PHE A 13 3.618 0.867 -8.863 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.454 -0.998 -10.050 1.00 0.00 H new ATOM 0 HB3 PHE A 13 1.791 -1.557 -8.527 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.789 1.323 -10.912 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.276 -0.706 -7.730 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.084 2.949 -11.088 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.100 0.979 -7.834 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.003 2.809 -9.514 1.00 0.00 H new ATOM 216 N CYS A 14 3.025 -0.374 -5.905 1.00 0.00 N ATOM 217 CA CYS A 14 2.736 -0.030 -4.521 1.00 0.00 C ATOM 218 C CYS A 14 3.929 -0.432 -3.666 1.00 0.00 C ATOM 219 O CYS A 14 4.325 -1.596 -3.650 1.00 0.00 O ATOM 220 CB CYS A 14 1.434 -0.686 -4.064 1.00 0.00 C ATOM 221 SG CYS A 14 -0.034 0.059 -4.819 1.00 0.00 S ATOM 0 H CYS A 14 3.386 -1.321 -6.019 1.00 0.00 H new ATOM 0 HA CYS A 14 2.585 1.044 -4.417 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.463 -1.748 -4.309 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.356 -0.611 -2.979 1.00 0.00 H new ATOM 226 N VAL A 15 4.498 0.557 -2.971 1.00 0.00 N ATOM 227 CA VAL A 15 5.711 0.423 -2.183 1.00 0.00 C ATOM 228 C VAL A 15 5.390 0.158 -0.706 1.00 0.00 C ATOM 229 O VAL A 15 4.239 -0.092 -0.348 1.00 0.00 O ATOM 230 CB VAL A 15 6.577 1.679 -2.404 1.00 0.00 C ATOM 231 CG1 VAL A 15 6.982 1.822 -3.877 1.00 0.00 C ATOM 232 CG2 VAL A 15 5.873 2.967 -1.967 1.00 0.00 C ATOM 0 H VAL A 15 4.109 1.500 -2.945 1.00 0.00 H new ATOM 0 HA VAL A 15 6.282 -0.446 -2.510 1.00 0.00 H new ATOM 0 HB VAL A 15 7.462 1.539 -1.783 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.592 2.717 -4.001 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.555 0.947 -4.183 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.087 1.904 -4.494 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.529 3.819 -2.146 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.953 3.091 -2.539 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.635 2.909 -0.905 1.00 0.00 H new ATOM 242 N ASN A 16 6.426 0.204 0.145 1.00 0.00 N ATOM 243 CA ASN A 16 6.351 0.026 1.592 1.00 0.00 C ATOM 244 C ASN A 16 5.624 -1.265 1.977 1.00 0.00 C ATOM 245 O ASN A 16 4.784 -1.273 2.876 1.00 0.00 O ATOM 246 CB ASN A 16 5.746 1.272 2.256 1.00 0.00 C ATOM 247 CG ASN A 16 6.602 2.515 2.015 1.00 0.00 C ATOM 248 OD1 ASN A 16 7.782 2.533 2.357 1.00 0.00 O ATOM 249 ND2 ASN A 16 6.018 3.562 1.431 1.00 0.00 N ATOM 0 H ASN A 16 7.379 0.374 -0.177 1.00 0.00 H new ATOM 0 HA ASN A 16 7.366 -0.085 1.974 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.742 1.441 1.866 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.647 1.101 3.328 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.553 4.412 1.255 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.036 3.513 1.160 1.00 0.00 H new ATOM 256 N GLY A 17 5.958 -2.360 1.285 1.00 0.00 N ATOM 257 CA GLY A 17 5.379 -3.672 1.522 1.00 0.00 C ATOM 258 C GLY A 17 3.898 -3.751 1.146 1.00 0.00 C ATOM 259 O GLY A 17 3.204 -4.644 1.629 1.00 0.00 O ATOM 0 H GLY A 17 6.649 -2.351 0.535 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.933 -4.416 0.950 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.495 -3.929 2.575 1.00 0.00 H new ATOM 263 N GLY A 18 3.402 -2.835 0.301 1.00 0.00 N ATOM 264 CA GLY A 18 2.004 -2.823 -0.089 1.00 0.00 C ATOM 265 C GLY A 18 1.659 -4.071 -0.897 1.00 0.00 C ATOM 266 O GLY A 18 2.322 -4.357 -1.894 1.00 0.00 O ATOM 0 H GLY A 18 3.960 -2.093 -0.122 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.374 -2.773 0.799 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.794 -1.931 -0.680 1.00 0.00 H new ATOM 270 N GLU A 19 0.633 -4.818 -0.464 1.00 0.00 N ATOM 271 CA GLU A 19 0.269 -6.088 -1.077 1.00 0.00 C ATOM 272 C GLU A 19 -0.535 -5.811 -2.346 1.00 0.00 C ATOM 273 O GLU A 19 -1.761 -5.735 -2.319 1.00 0.00 O ATOM 274 CB GLU A 19 -0.495 -6.967 -0.081 1.00 0.00 C ATOM 275 CG GLU A 19 0.351 -7.263 1.166 1.00 0.00 C ATOM 276 CD GLU A 19 -0.431 -8.060 2.206 1.00 0.00 C ATOM 277 OE1 GLU A 19 -0.996 -9.106 1.819 1.00 0.00 O ATOM 278 OE2 GLU A 19 -0.447 -7.610 3.373 1.00 0.00 O ATOM 0 H GLU A 19 0.038 -4.553 0.320 1.00 0.00 H new ATOM 0 HA GLU A 19 1.165 -6.643 -1.355 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.418 -6.468 0.213 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.778 -7.903 -0.562 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.242 -7.820 0.877 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.690 -6.325 1.606 1.00 0.00 H new ATOM 285 N CYS A 20 0.193 -5.645 -3.452 1.00 0.00 N ATOM 286 CA CYS A 20 -0.323 -5.270 -4.756 1.00 0.00 C ATOM 287 C CYS A 20 -1.050 -6.432 -5.429 1.00 0.00 C ATOM 288 O CYS A 20 -0.480 -7.512 -5.586 1.00 0.00 O ATOM 289 CB CYS A 20 0.860 -4.802 -5.620 1.00 0.00 C ATOM 290 SG CYS A 20 0.545 -4.165 -7.295 1.00 0.00 S ATOM 0 H CYS A 20 1.205 -5.776 -3.456 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.051 -4.467 -4.639 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.381 -4.022 -5.066 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.549 -5.641 -5.713 1.00 0.00 H new ATOM 295 N PHE A 21 -2.303 -6.189 -5.832 1.00 0.00 N ATOM 296 CA PHE A 21 -3.119 -7.107 -6.612 1.00 0.00 C ATOM 297 C PHE A 21 -3.600 -6.351 -7.845 1.00 0.00 C ATOM 298 O PHE A 21 -3.507 -5.124 -7.911 1.00 0.00 O ATOM 299 CB PHE A 21 -4.324 -7.670 -5.852 1.00 0.00 C ATOM 300 CG PHE A 21 -3.988 -8.374 -4.559 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.685 -9.747 -4.566 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.982 -7.659 -3.350 1.00 0.00 C ATOM 303 CE1 PHE A 21 -3.373 -10.404 -3.365 1.00 0.00 C ATOM 304 CE2 PHE A 21 -3.602 -8.301 -2.159 1.00 0.00 C ATOM 305 CZ PHE A 21 -3.314 -9.676 -2.162 1.00 0.00 C ATOM 0 H PHE A 21 -2.786 -5.318 -5.613 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.504 -7.970 -6.866 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.013 -6.853 -5.636 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.851 -8.368 -6.502 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.692 -10.297 -5.496 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.269 -6.618 -3.336 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.179 -11.466 -3.364 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -3.531 -7.737 -1.241 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.047 -10.174 -1.242 1.00 0.00 H new ATOM 315 N MET A 22 -4.116 -7.100 -8.820 1.00 0.00 N ATOM 316 CA MET A 22 -4.539 -6.583 -10.105 1.00 0.00 C ATOM 317 C MET A 22 -5.770 -7.370 -10.549 1.00 0.00 C ATOM 318 O MET A 22 -5.834 -8.581 -10.339 1.00 0.00 O ATOM 319 CB MET A 22 -3.346 -6.672 -11.066 1.00 0.00 C ATOM 320 CG MET A 22 -3.624 -6.149 -12.480 1.00 0.00 C ATOM 321 SD MET A 22 -4.364 -7.335 -13.635 1.00 0.00 S ATOM 322 CE MET A 22 -2.946 -8.418 -13.948 1.00 0.00 C ATOM 0 H MET A 22 -4.251 -8.107 -8.728 1.00 0.00 H new ATOM 0 HA MET A 22 -4.836 -5.535 -10.071 1.00 0.00 H new ATOM 0 HB2 MET A 22 -2.513 -6.111 -10.643 1.00 0.00 H new ATOM 0 HB3 MET A 22 -3.028 -7.712 -11.134 1.00 0.00 H new ATOM 0 HG2 MET A 22 -4.285 -5.286 -12.403 1.00 0.00 H new ATOM 0 HG3 MET A 22 -2.685 -5.795 -12.906 1.00 0.00 H new ATOM 0 HE1 MET A 22 -2.784 -8.504 -15.022 1.00 0.00 H new ATOM 0 HE2 MET A 22 -2.056 -7.997 -13.479 1.00 0.00 H new ATOM 0 HE3 MET A 22 -3.143 -9.406 -13.531 1.00 0.00 H new ATOM 332 N VAL A 23 -6.753 -6.681 -11.139 1.00 0.00 N ATOM 333 CA VAL A 23 -7.976 -7.290 -11.642 1.00 0.00 C ATOM 334 C VAL A 23 -7.626 -8.070 -12.906 1.00 0.00 C ATOM 335 O VAL A 23 -7.557 -7.462 -13.972 1.00 0.00 O ATOM 336 CB VAL A 23 -9.030 -6.205 -11.927 1.00 0.00 C ATOM 337 CG1 VAL A 23 -10.298 -6.819 -12.528 1.00 0.00 C ATOM 338 CG2 VAL A 23 -9.422 -5.486 -10.628 1.00 0.00 C ATOM 0 H VAL A 23 -6.715 -5.671 -11.279 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.402 -7.968 -10.902 1.00 0.00 H new ATOM 0 HB VAL A 23 -8.590 -5.501 -12.633 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.027 -6.032 -12.720 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -10.051 -7.321 -13.463 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.719 -7.541 -11.829 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -10.168 -4.722 -10.846 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.837 -6.207 -9.924 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.540 -5.018 -10.191 1.00 0.00 H new ATOM 348 N LYS A 24 -7.402 -9.387 -12.763 1.00 0.00 N ATOM 349 CA LYS A 24 -6.956 -10.329 -13.778 1.00 0.00 C ATOM 350 C LYS A 24 -7.552 -10.025 -15.152 1.00 0.00 C ATOM 351 O LYS A 24 -8.618 -10.517 -15.517 1.00 0.00 O ATOM 352 CB LYS A 24 -7.237 -11.764 -13.307 1.00 0.00 C ATOM 353 CG LYS A 24 -6.828 -12.839 -14.324 1.00 0.00 C ATOM 354 CD LYS A 24 -5.365 -12.693 -14.761 1.00 0.00 C ATOM 355 CE LYS A 24 -4.926 -13.857 -15.646 1.00 0.00 C ATOM 356 NZ LYS A 24 -5.638 -13.868 -16.936 1.00 0.00 N ATOM 0 H LYS A 24 -7.542 -9.846 -11.863 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.879 -10.222 -13.907 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.706 -11.940 -12.372 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.301 -11.865 -13.093 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.979 -13.826 -13.888 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.475 -12.775 -15.199 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.238 -11.755 -15.302 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.725 -12.642 -13.880 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.853 -13.792 -15.825 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.106 -14.797 -15.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.263 -14.632 -17.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.653 -14.024 -16.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.501 -12.955 -17.416 1.00 0.00 H new ATOM 370 N ASP A 25 -6.812 -9.199 -15.893 1.00 0.00 N ATOM 371 CA ASP A 25 -7.151 -8.644 -17.186 1.00 0.00 C ATOM 372 C ASP A 25 -7.760 -9.640 -18.167 1.00 0.00 C ATOM 373 O ASP A 25 -7.410 -10.819 -18.200 1.00 0.00 O ATOM 374 CB ASP A 25 -5.926 -7.952 -17.779 1.00 0.00 C ATOM 375 CG ASP A 25 -4.793 -8.929 -18.085 1.00 0.00 C ATOM 376 OD1 ASP A 25 -4.038 -9.242 -17.139 1.00 0.00 O ATOM 377 OD2 ASP A 25 -4.703 -9.348 -19.259 1.00 0.00 O ATOM 0 H ASP A 25 -5.896 -8.883 -15.574 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.945 -7.917 -17.014 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.213 -7.435 -18.695 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -5.569 -7.193 -17.083 1.00 0.00 H new ATOM 382 N LEU A 26 -8.688 -9.103 -18.959 1.00 0.00 N ATOM 383 CA LEU A 26 -9.528 -9.791 -19.924 1.00 0.00 C ATOM 384 C LEU A 26 -10.344 -8.722 -20.648 1.00 0.00 C ATOM 385 O LEU A 26 -10.441 -8.730 -21.873 1.00 0.00 O ATOM 386 CB LEU A 26 -10.440 -10.799 -19.200 1.00 0.00 C ATOM 387 CG LEU A 26 -11.475 -11.478 -20.113 1.00 0.00 C ATOM 388 CD1 LEU A 26 -10.808 -12.287 -21.231 1.00 0.00 C ATOM 389 CD2 LEU A 26 -12.352 -12.408 -19.267 1.00 0.00 C ATOM 0 H LEU A 26 -8.882 -8.102 -18.937 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.932 -10.355 -20.642 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -9.820 -11.567 -18.738 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.964 -10.285 -18.394 1.00 0.00 H new ATOM 0 HG LEU A 26 -12.077 -10.699 -20.581 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -11.575 -12.750 -21.852 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -10.195 -11.625 -21.843 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -10.179 -13.062 -20.794 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.089 -12.894 -19.906 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.728 -13.165 -18.793 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.864 -11.827 -18.500 1.00 0.00 H new ATOM 401 N SER A 27 -10.914 -7.801 -19.861 1.00 0.00 N ATOM 402 CA SER A 27 -11.704 -6.665 -20.316 1.00 0.00 C ATOM 403 C SER A 27 -10.986 -5.354 -19.990 1.00 0.00 C ATOM 404 O SER A 27 -11.007 -4.422 -20.791 1.00 0.00 O ATOM 405 CB SER A 27 -13.088 -6.709 -19.661 1.00 0.00 C ATOM 406 OG SER A 27 -13.731 -7.928 -19.970 1.00 0.00 O ATOM 0 H SER A 27 -10.829 -7.835 -18.845 1.00 0.00 H new ATOM 0 HA SER A 27 -11.827 -6.720 -21.398 1.00 0.00 H new ATOM 0 HB2 SER A 27 -12.991 -6.603 -18.580 1.00 0.00 H new ATOM 0 HB3 SER A 27 -13.692 -5.871 -20.011 1.00 0.00 H new ATOM 0 HG SER A 27 -14.614 -7.949 -19.546 1.00 0.00 H new ATOM 412 N ASN A 28 -10.358 -5.291 -18.809 1.00 0.00 N ATOM 413 CA ASN A 28 -9.638 -4.127 -18.310 1.00 0.00 C ATOM 414 C ASN A 28 -8.141 -4.286 -18.597 1.00 0.00 C ATOM 415 O ASN A 28 -7.679 -5.418 -18.735 1.00 0.00 O ATOM 416 CB ASN A 28 -9.892 -3.984 -16.803 1.00 0.00 C ATOM 417 CG ASN A 28 -9.133 -5.023 -15.977 1.00 0.00 C ATOM 418 OD1 ASN A 28 -8.079 -4.727 -15.418 1.00 0.00 O ATOM 419 ND2 ASN A 28 -9.667 -6.244 -15.905 1.00 0.00 N ATOM 0 H ASN A 28 -10.340 -6.077 -18.159 1.00 0.00 H new ATOM 0 HA ASN A 28 -9.991 -3.226 -18.813 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.598 -2.985 -16.482 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.960 -4.080 -16.608 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.198 -6.975 -15.370 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.544 -6.446 -16.385 1.00 0.00 H new ATOM 426 N PRO A 29 -7.370 -3.189 -18.677 1.00 0.00 N ATOM 427 CA PRO A 29 -5.929 -3.251 -18.865 1.00 0.00 C ATOM 428 C PRO A 29 -5.239 -3.851 -17.635 1.00 0.00 C ATOM 429 O PRO A 29 -4.621 -4.907 -17.746 1.00 0.00 O ATOM 430 CB PRO A 29 -5.483 -1.816 -19.168 1.00 0.00 C ATOM 431 CG PRO A 29 -6.580 -0.940 -18.561 1.00 0.00 C ATOM 432 CD PRO A 29 -7.834 -1.810 -18.665 1.00 0.00 C ATOM 0 HA PRO A 29 -5.649 -3.909 -19.688 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -4.511 -1.600 -18.724 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.388 -1.648 -20.241 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -6.358 -0.679 -17.526 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.695 -0.004 -19.108 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -8.503 -1.631 -17.823 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -8.394 -1.580 -19.571 1.00 0.00 H new ATOM 440 N SER A 30 -5.342 -3.187 -16.476 1.00 0.00 N ATOM 441 CA SER A 30 -4.726 -3.617 -15.225 1.00 0.00 C ATOM 442 C SER A 30 -5.186 -2.704 -14.085 1.00 0.00 C ATOM 443 O SER A 30 -4.416 -1.867 -13.615 1.00 0.00 O ATOM 444 CB SER A 30 -3.190 -3.621 -15.345 1.00 0.00 C ATOM 445 OG SER A 30 -2.713 -2.355 -15.757 1.00 0.00 O ATOM 0 H SER A 30 -5.868 -2.318 -16.386 1.00 0.00 H new ATOM 0 HA SER A 30 -5.041 -4.637 -15.006 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.747 -3.886 -14.385 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.879 -4.382 -16.061 1.00 0.00 H new ATOM 0 HG SER A 30 -3.027 -1.668 -15.132 1.00 0.00 H new ATOM 451 N ARG A 31 -6.436 -2.859 -13.630 1.00 0.00 N ATOM 452 CA ARG A 31 -6.937 -2.107 -12.482 1.00 0.00 C ATOM 453 C ARG A 31 -6.228 -2.617 -11.229 1.00 0.00 C ATOM 454 O ARG A 31 -6.348 -3.795 -10.903 1.00 0.00 O ATOM 455 CB ARG A 31 -8.449 -2.287 -12.312 1.00 0.00 C ATOM 456 CG ARG A 31 -9.256 -1.865 -13.538 1.00 0.00 C ATOM 457 CD ARG A 31 -10.726 -2.233 -13.325 1.00 0.00 C ATOM 458 NE ARG A 31 -11.476 -2.107 -14.576 1.00 0.00 N ATOM 459 CZ ARG A 31 -12.802 -2.280 -14.703 1.00 0.00 C ATOM 460 NH1 ARG A 31 -13.561 -2.571 -13.638 1.00 0.00 N ATOM 461 NH2 ARG A 31 -13.370 -2.163 -15.910 1.00 0.00 N ATOM 0 H ARG A 31 -7.115 -3.499 -14.042 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.740 -1.047 -12.642 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -8.659 -3.333 -12.091 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.781 -1.707 -11.451 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.158 -0.792 -13.701 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.871 -2.360 -14.430 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.800 -3.254 -12.952 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -11.163 -1.584 -12.566 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.950 -1.869 -15.417 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -13.133 -2.664 -12.717 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -14.567 -2.700 -13.748 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.796 -1.944 -16.725 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -14.376 -2.293 -16.015 1.00 0.00 H new ATOM 475 N TYR A 32 -5.494 -1.743 -10.536 1.00 0.00 N ATOM 476 CA TYR A 32 -4.719 -2.115 -9.362 1.00 0.00 C ATOM 477 C TYR A 32 -5.540 -1.978 -8.083 1.00 0.00 C ATOM 478 O TYR A 32 -6.410 -1.114 -7.980 1.00 0.00 O ATOM 479 CB TYR A 32 -3.461 -1.251 -9.286 1.00 0.00 C ATOM 480 CG TYR A 32 -2.521 -1.476 -10.450 1.00 0.00 C ATOM 481 CD1 TYR A 32 -1.789 -2.674 -10.527 1.00 0.00 C ATOM 482 CD2 TYR A 32 -2.386 -0.504 -11.460 1.00 0.00 C ATOM 483 CE1 TYR A 32 -0.959 -2.919 -11.631 1.00 0.00 C ATOM 484 CE2 TYR A 32 -1.537 -0.742 -12.554 1.00 0.00 C ATOM 485 CZ TYR A 32 -0.832 -1.954 -12.646 1.00 0.00 C ATOM 486 OH TYR A 32 -0.025 -2.194 -13.718 1.00 0.00 O ATOM 0 H TYR A 32 -5.424 -0.755 -10.779 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.434 -3.163 -9.455 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.749 -0.200 -9.256 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.936 -1.464 -8.355 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.866 -3.406 -9.736 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.935 0.424 -11.394 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.417 -3.850 -11.702 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.426 0.007 -13.324 1.00 0.00 H new ATOM 0 HH TYR A 32 -0.025 -3.153 -13.919 1.00 0.00 H new ATOM 496 N LEU A 33 -5.239 -2.843 -7.109 1.00 0.00 N ATOM 497 CA LEU A 33 -5.816 -2.824 -5.775 1.00 0.00 C ATOM 498 C LEU A 33 -4.719 -3.275 -4.817 1.00 0.00 C ATOM 499 O LEU A 33 -4.305 -4.431 -4.866 1.00 0.00 O ATOM 500 CB LEU A 33 -7.035 -3.754 -5.702 1.00 0.00 C ATOM 501 CG LEU A 33 -7.685 -3.756 -4.305 1.00 0.00 C ATOM 502 CD1 LEU A 33 -8.470 -2.466 -4.043 1.00 0.00 C ATOM 503 CD2 LEU A 33 -8.619 -4.961 -4.179 1.00 0.00 C ATOM 0 H LEU A 33 -4.565 -3.597 -7.239 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.167 -1.826 -5.511 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.772 -3.443 -6.443 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.732 -4.768 -5.961 1.00 0.00 H new ATOM 0 HG LEU A 33 -6.889 -3.819 -3.563 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.913 -2.506 -3.048 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.797 -1.611 -4.107 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -9.259 -2.363 -4.788 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -9.079 -4.963 -3.191 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -9.396 -4.900 -4.941 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -8.048 -5.880 -4.315 1.00 0.00 H new ATOM 515 N CYS A 34 -4.245 -2.366 -3.961 1.00 0.00 N ATOM 516 CA CYS A 34 -3.130 -2.619 -3.064 1.00 0.00 C ATOM 517 C CYS A 34 -3.609 -2.654 -1.618 1.00 0.00 C ATOM 518 O CYS A 34 -4.033 -1.630 -1.084 1.00 0.00 O ATOM 519 CB CYS A 34 -2.060 -1.545 -3.263 1.00 0.00 C ATOM 520 SG CYS A 34 -1.365 -1.489 -4.930 1.00 0.00 S ATOM 0 H CYS A 34 -4.633 -1.427 -3.875 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.695 -3.592 -3.294 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.491 -0.572 -3.029 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.253 -1.716 -2.551 1.00 0.00 H new ATOM 525 N LYS A 35 -3.535 -3.831 -0.986 1.00 0.00 N ATOM 526 CA LYS A 35 -3.847 -3.993 0.426 1.00 0.00 C ATOM 527 C LYS A 35 -2.595 -3.549 1.183 1.00 0.00 C ATOM 528 O LYS A 35 -1.753 -4.361 1.567 1.00 0.00 O ATOM 529 CB LYS A 35 -4.277 -5.435 0.729 1.00 0.00 C ATOM 530 CG LYS A 35 -5.494 -5.825 -0.122 1.00 0.00 C ATOM 531 CD LYS A 35 -6.059 -7.183 0.308 1.00 0.00 C ATOM 532 CE LYS A 35 -7.067 -7.718 -0.716 1.00 0.00 C ATOM 533 NZ LYS A 35 -8.224 -6.820 -0.877 1.00 0.00 N ATOM 0 H LYS A 35 -3.255 -4.697 -1.447 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.697 -3.386 0.739 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.451 -6.117 0.527 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.520 -5.533 1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -6.266 -5.061 -0.029 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.209 -5.863 -1.173 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.244 -7.897 0.426 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.542 -7.087 1.280 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.572 -7.846 -1.678 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.414 -8.703 -0.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.919 -7.260 -1.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.663 -6.650 0.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.908 -5.916 -1.282 1.00 0.00 H new ATOM 547 N CYS A 36 -2.470 -2.231 1.361 1.00 0.00 N ATOM 548 CA CYS A 36 -1.298 -1.608 1.949 1.00 0.00 C ATOM 549 C CYS A 36 -1.203 -1.803 3.456 1.00 0.00 C ATOM 550 O CYS A 36 -2.186 -2.119 4.126 1.00 0.00 O ATOM 551 CB CYS A 36 -1.217 -0.138 1.535 1.00 0.00 C ATOM 552 SG CYS A 36 -1.074 0.051 -0.259 1.00 0.00 S ATOM 0 H CYS A 36 -3.194 -1.564 1.095 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.422 -2.120 1.551 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.105 0.387 1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.359 0.329 2.019 1.00 0.00 H new ATOM 557 N GLN A 37 0.016 -1.617 3.972 1.00 0.00 N ATOM 558 CA GLN A 37 0.346 -1.812 5.373 1.00 0.00 C ATOM 559 C GLN A 37 -0.317 -0.715 6.214 1.00 0.00 C ATOM 560 O GLN A 37 -0.565 0.378 5.701 1.00 0.00 O ATOM 561 CB GLN A 37 1.878 -1.815 5.527 1.00 0.00 C ATOM 562 CG GLN A 37 2.549 -2.947 4.732 1.00 0.00 C ATOM 563 CD GLN A 37 2.032 -4.333 5.122 1.00 0.00 C ATOM 564 OE1 GLN A 37 1.787 -4.601 6.296 1.00 0.00 O ATOM 565 NE2 GLN A 37 1.859 -5.218 4.139 1.00 0.00 N ATOM 0 H GLN A 37 0.813 -1.320 3.409 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.033 -2.770 5.730 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.275 -0.856 5.193 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.133 -1.916 6.582 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.379 -2.787 3.667 1.00 0.00 H new ATOM 0 HG3 GLN A 37 3.626 -2.908 4.892 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.073 -4.959 3.176 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.512 -6.154 4.350 1.00 0.00 H new ATOM 574 N PRO A 38 -0.627 -0.987 7.493 1.00 0.00 N ATOM 575 CA PRO A 38 -1.329 -0.051 8.356 1.00 0.00 C ATOM 576 C PRO A 38 -0.476 1.192 8.608 1.00 0.00 C ATOM 577 O PRO A 38 0.536 1.128 9.303 1.00 0.00 O ATOM 578 CB PRO A 38 -1.642 -0.821 9.642 1.00 0.00 C ATOM 579 CG PRO A 38 -0.580 -1.918 9.674 1.00 0.00 C ATOM 580 CD PRO A 38 -0.380 -2.236 8.194 1.00 0.00 C ATOM 0 HA PRO A 38 -2.250 0.316 7.903 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.580 -0.177 10.519 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.649 -1.239 9.624 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.342 -1.575 10.143 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.916 -2.791 10.234 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.630 -2.600 8.004 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.067 -3.015 7.863 1.00 0.00 H new ATOM 588 N GLY A 39 -0.908 2.317 8.029 1.00 0.00 N ATOM 589 CA GLY A 39 -0.296 3.622 8.179 1.00 0.00 C ATOM 590 C GLY A 39 0.366 4.094 6.890 1.00 0.00 C ATOM 591 O GLY A 39 1.470 4.627 6.940 1.00 0.00 O ATOM 0 H GLY A 39 -1.727 2.334 7.421 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -1.053 4.345 8.483 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.447 3.584 8.976 1.00 0.00 H new ATOM 595 N PHE A 40 -0.308 3.919 5.745 1.00 0.00 N ATOM 596 CA PHE A 40 0.151 4.417 4.456 1.00 0.00 C ATOM 597 C PHE A 40 -1.023 4.965 3.655 1.00 0.00 C ATOM 598 O PHE A 40 -2.132 4.438 3.734 1.00 0.00 O ATOM 599 CB PHE A 40 0.899 3.335 3.672 1.00 0.00 C ATOM 600 CG PHE A 40 2.300 3.111 4.196 1.00 0.00 C ATOM 601 CD1 PHE A 40 3.356 3.912 3.723 1.00 0.00 C ATOM 602 CD2 PHE A 40 2.548 2.132 5.174 1.00 0.00 C ATOM 603 CE1 PHE A 40 4.631 3.800 4.298 1.00 0.00 C ATOM 604 CE2 PHE A 40 3.833 1.997 5.725 1.00 0.00 C ATOM 605 CZ PHE A 40 4.869 2.851 5.307 1.00 0.00 C ATOM 0 H PHE A 40 -1.197 3.421 5.695 1.00 0.00 H new ATOM 0 HA PHE A 40 0.855 5.229 4.636 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.340 2.400 3.724 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.948 3.619 2.621 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.185 4.612 2.918 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.750 1.483 5.502 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.431 4.444 3.965 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.025 1.238 6.469 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.846 2.778 5.761 1.00 0.00 H new ATOM 615 N THR A 41 -0.761 6.027 2.883 1.00 0.00 N ATOM 616 CA THR A 41 -1.719 6.639 1.977 1.00 0.00 C ATOM 617 C THR A 41 -1.012 7.084 0.695 1.00 0.00 C ATOM 618 O THR A 41 0.211 6.984 0.574 1.00 0.00 O ATOM 619 CB THR A 41 -2.481 7.774 2.682 1.00 0.00 C ATOM 620 OG1 THR A 41 -3.606 8.150 1.914 1.00 0.00 O ATOM 621 CG2 THR A 41 -1.608 9.008 2.925 1.00 0.00 C ATOM 0 H THR A 41 0.148 6.490 2.877 1.00 0.00 H new ATOM 0 HA THR A 41 -2.472 5.908 1.684 1.00 0.00 H new ATOM 0 HB THR A 41 -2.791 7.389 3.653 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.087 8.872 2.370 1.00 0.00 H new ATOM 0 HG21 THR A 41 -2.196 9.777 3.425 1.00 0.00 H new ATOM 0 HG22 THR A 41 -0.759 8.735 3.552 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.246 9.391 1.971 1.00 0.00 H new ATOM 629 N GLY A 42 -1.807 7.576 -0.259 1.00 0.00 N ATOM 630 CA GLY A 42 -1.365 7.948 -1.591 1.00 0.00 C ATOM 631 C GLY A 42 -1.611 6.771 -2.533 1.00 0.00 C ATOM 632 O GLY A 42 -1.726 5.629 -2.085 1.00 0.00 O ATOM 0 H GLY A 42 -2.805 7.728 -0.114 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.906 8.829 -1.937 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.307 8.208 -1.579 1.00 0.00 H new ATOM 636 N ALA A 43 -1.698 7.051 -3.839 1.00 0.00 N ATOM 637 CA ALA A 43 -2.010 6.064 -4.868 1.00 0.00 C ATOM 638 C ALA A 43 -1.109 4.828 -4.781 1.00 0.00 C ATOM 639 O ALA A 43 -1.586 3.706 -4.935 1.00 0.00 O ATOM 640 CB ALA A 43 -1.897 6.716 -6.248 1.00 0.00 C ATOM 0 H ALA A 43 -1.550 7.989 -4.212 1.00 0.00 H new ATOM 0 HA ALA A 43 -3.031 5.719 -4.705 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.130 5.980 -7.018 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.599 7.547 -6.316 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.882 7.085 -6.394 1.00 0.00 H new ATOM 646 N ARG A 44 0.188 5.048 -4.532 1.00 0.00 N ATOM 647 CA ARG A 44 1.202 4.006 -4.470 1.00 0.00 C ATOM 648 C ARG A 44 1.620 3.685 -3.026 1.00 0.00 C ATOM 649 O ARG A 44 2.625 3.005 -2.828 1.00 0.00 O ATOM 650 CB ARG A 44 2.400 4.445 -5.324 1.00 0.00 C ATOM 651 CG ARG A 44 1.982 4.717 -6.778 1.00 0.00 C ATOM 652 CD ARG A 44 3.197 4.973 -7.674 1.00 0.00 C ATOM 653 NE ARG A 44 4.090 3.809 -7.729 1.00 0.00 N ATOM 654 CZ ARG A 44 5.207 3.748 -8.472 1.00 0.00 C ATOM 655 NH1 ARG A 44 5.570 4.779 -9.249 1.00 0.00 N ATOM 656 NH2 ARG A 44 5.969 2.649 -8.439 1.00 0.00 N ATOM 0 H ARG A 44 0.563 5.982 -4.365 1.00 0.00 H new ATOM 0 HA ARG A 44 0.787 3.080 -4.868 1.00 0.00 H new ATOM 0 HB2 ARG A 44 2.843 5.345 -4.897 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.167 3.671 -5.303 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.419 3.866 -7.161 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.316 5.580 -6.811 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.860 5.220 -8.681 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.748 5.836 -7.301 1.00 0.00 H new ATOM 0 HE ARG A 44 3.846 2.994 -7.166 1.00 0.00 H new ATOM 0 HH11 ARG A 44 4.995 5.621 -9.280 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.421 4.721 -9.809 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.701 1.860 -7.851 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.818 2.600 -9.002 1.00 0.00 H new ATOM 670 N CYS A 45 0.864 4.154 -2.019 1.00 0.00 N ATOM 671 CA CYS A 45 1.118 3.895 -0.602 1.00 0.00 C ATOM 672 C CYS A 45 2.536 4.312 -0.199 1.00 0.00 C ATOM 673 O CYS A 45 3.262 3.558 0.446 1.00 0.00 O ATOM 674 CB CYS A 45 0.783 2.438 -0.271 1.00 0.00 C ATOM 675 SG CYS A 45 -0.967 2.066 -0.544 1.00 0.00 S ATOM 0 H CYS A 45 0.042 4.737 -2.177 1.00 0.00 H new ATOM 0 HA CYS A 45 0.458 4.516 0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.394 1.777 -0.885 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.039 2.234 0.769 1.00 0.00 H new ATOM 680 N THR A 46 2.912 5.531 -0.597 1.00 0.00 N ATOM 681 CA THR A 46 4.221 6.135 -0.404 1.00 0.00 C ATOM 682 C THR A 46 4.290 6.945 0.892 1.00 0.00 C ATOM 683 O THR A 46 5.333 6.967 1.544 1.00 0.00 O ATOM 684 CB THR A 46 4.508 7.063 -1.595 1.00 0.00 C ATOM 685 OG1 THR A 46 3.370 7.860 -1.867 1.00 0.00 O ATOM 686 CG2 THR A 46 4.871 6.268 -2.850 1.00 0.00 C ATOM 0 H THR A 46 2.270 6.152 -1.090 1.00 0.00 H new ATOM 0 HA THR A 46 4.962 5.339 -0.337 1.00 0.00 H new ATOM 0 HB THR A 46 5.356 7.694 -1.327 1.00 0.00 H new ATOM 0 HG1 THR A 46 3.558 8.451 -2.626 1.00 0.00 H new ATOM 0 HG21 THR A 46 5.068 6.956 -3.672 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.761 5.670 -2.657 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.043 5.611 -3.117 1.00 0.00 H new ATOM 694 N GLU A 47 3.186 7.604 1.267 1.00 0.00 N ATOM 695 CA GLU A 47 3.141 8.514 2.400 1.00 0.00 C ATOM 696 C GLU A 47 2.796 7.774 3.690 1.00 0.00 C ATOM 697 O GLU A 47 1.646 7.395 3.895 1.00 0.00 O ATOM 698 CB GLU A 47 2.100 9.606 2.119 1.00 0.00 C ATOM 699 CG GLU A 47 2.438 10.435 0.874 1.00 0.00 C ATOM 700 CD GLU A 47 1.325 11.436 0.576 1.00 0.00 C ATOM 701 OE1 GLU A 47 0.319 11.003 -0.027 1.00 0.00 O ATOM 702 OE2 GLU A 47 1.498 12.613 0.960 1.00 0.00 O ATOM 0 H GLU A 47 2.293 7.514 0.782 1.00 0.00 H new ATOM 0 HA GLU A 47 4.125 8.964 2.532 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.121 9.145 1.989 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.029 10.267 2.983 1.00 0.00 H new ATOM 0 HG2 GLU A 47 3.379 10.964 1.027 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.579 9.775 0.018 1.00 0.00 H new ATOM 709 N ASN A 48 3.800 7.591 4.558 1.00 0.00 N ATOM 710 CA ASN A 48 3.654 6.955 5.858 1.00 0.00 C ATOM 711 C ASN A 48 2.920 7.893 6.821 1.00 0.00 C ATOM 712 O ASN A 48 3.517 8.836 7.337 1.00 0.00 O ATOM 713 CB ASN A 48 5.043 6.582 6.399 1.00 0.00 C ATOM 714 CG ASN A 48 5.001 5.866 7.750 1.00 0.00 C ATOM 715 OD1 ASN A 48 5.786 6.185 8.638 1.00 0.00 O ATOM 716 ND2 ASN A 48 4.098 4.901 7.930 1.00 0.00 N ATOM 0 H ASN A 48 4.755 7.891 4.364 1.00 0.00 H new ATOM 0 HA ASN A 48 3.062 6.045 5.760 1.00 0.00 H new ATOM 0 HB2 ASN A 48 5.547 5.943 5.674 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.642 7.488 6.496 1.00 0.00 H new ATOM 0 HD21 ASN A 48 4.048 4.409 8.822 1.00 0.00 H new ATOM 0 HD22 ASN A 48 3.457 4.655 7.176 1.00 0.00 H new ATOM 723 N VAL A 49 1.629 7.633 7.062 1.00 0.00 N ATOM 724 CA VAL A 49 0.791 8.434 7.952 1.00 0.00 C ATOM 725 C VAL A 49 0.903 7.915 9.393 1.00 0.00 C ATOM 726 O VAL A 49 1.209 6.739 9.593 1.00 0.00 O ATOM 727 CB VAL A 49 -0.667 8.486 7.448 1.00 0.00 C ATOM 728 CG1 VAL A 49 -0.806 9.582 6.387 1.00 0.00 C ATOM 729 CG2 VAL A 49 -1.182 7.160 6.882 1.00 0.00 C ATOM 0 H VAL A 49 1.134 6.849 6.637 1.00 0.00 H new ATOM 0 HA VAL A 49 1.151 9.463 7.949 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.281 8.705 8.321 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.836 9.617 6.033 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.539 10.545 6.822 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.142 9.365 5.550 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -2.213 7.282 6.550 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -0.562 6.860 6.037 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.138 6.393 7.655 1.00 0.00 H new