USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 470 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 31 HIS : no HD1:sc= 0 X(o=0,f=-0.094) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 70:sc= -0.835 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0612 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 164:sc= -1.51 (180deg=-1.7) USER MOD Single : A 32 ASN : amide:sc= -0.957 K(o=-0.96,f=-3.2!) USER MOD Single : A 39 MET CE :methyl -121:sc= -0.388 (180deg=-1.72) USER MOD Single : A 43 ASN : amide:sc= 0.292 K(o=0.29,f=-5.7!) USER MOD Single : A 46 THR OG1 : rot -149:sc= -0.0605 USER MOD Single : A 49 GLN : amide:sc= -0.0192 X(o=-0.019,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 32 N ARG A 3 -7.885 -4.951 -8.343 1.00 0.00 N ATOM 33 CA ARG A 3 -7.169 -5.623 -7.264 1.00 0.00 C ATOM 34 C ARG A 3 -6.856 -4.607 -6.178 1.00 0.00 C ATOM 35 O ARG A 3 -6.837 -3.398 -6.412 1.00 0.00 O ATOM 36 CB ARG A 3 -5.912 -6.347 -7.793 1.00 0.00 C ATOM 37 CG ARG A 3 -5.984 -7.864 -7.601 1.00 0.00 C ATOM 38 CD ARG A 3 -5.946 -8.274 -6.125 1.00 0.00 C ATOM 39 NE ARG A 3 -4.747 -7.931 -5.339 1.00 0.00 N ATOM 40 CZ ARG A 3 -3.473 -8.296 -5.558 1.00 0.00 C ATOM 41 NH1 ARG A 3 -2.966 -8.439 -6.780 1.00 0.00 N ATOM 42 NH2 ARG A 3 -2.701 -8.510 -4.508 1.00 0.00 N ATOM 0 HA ARG A 3 -7.794 -6.403 -6.830 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.787 -6.124 -8.853 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.031 -5.961 -7.280 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.900 -8.241 -8.055 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.152 -8.333 -8.126 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.808 -7.824 -5.632 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -6.079 -9.355 -6.076 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.905 -7.340 -4.523 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -3.551 -8.269 -7.598 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -1.992 -8.718 -6.899 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -3.077 -8.397 -3.567 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -1.728 -8.788 -4.638 1.00 0.00 H new ATOM 56 N ARG A 4 -6.627 -5.087 -4.962 1.00 0.00 N ATOM 57 CA ARG A 4 -6.387 -4.300 -3.751 1.00 0.00 C ATOM 58 C ARG A 4 -5.664 -5.164 -2.721 1.00 0.00 C ATOM 59 O ARG A 4 -5.679 -6.388 -2.865 1.00 0.00 O ATOM 60 CB ARG A 4 -7.738 -3.888 -3.154 1.00 0.00 C ATOM 61 CG ARG A 4 -8.618 -3.034 -4.084 1.00 0.00 C ATOM 62 CD ARG A 4 -9.771 -2.401 -3.318 1.00 0.00 C ATOM 63 NE ARG A 4 -11.038 -2.479 -4.047 1.00 0.00 N ATOM 64 CZ ARG A 4 -11.933 -3.459 -3.899 1.00 0.00 C ATOM 65 NH1 ARG A 4 -11.574 -4.623 -3.362 1.00 0.00 N ATOM 66 NH2 ARG A 4 -13.186 -3.226 -4.259 1.00 0.00 N ATOM 0 H ARG A 4 -6.602 -6.090 -4.781 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.788 -3.424 -4.000 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.289 -4.788 -2.880 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.559 -3.332 -2.234 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.013 -2.254 -4.547 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.010 -3.654 -4.890 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.879 -2.898 -2.354 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.537 -1.356 -3.113 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.251 -1.736 -4.712 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.611 -4.770 -3.061 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.262 -5.368 -3.252 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.447 -2.316 -4.638 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.890 -3.957 -4.157 1.00 0.00 H new ATOM 80 N VAL A 5 -5.125 -4.559 -1.663 1.00 0.00 N ATOM 81 CA VAL A 5 -4.590 -5.226 -0.472 1.00 0.00 C ATOM 82 C VAL A 5 -4.826 -4.321 0.753 1.00 0.00 C ATOM 83 O VAL A 5 -5.402 -3.233 0.639 1.00 0.00 O ATOM 84 CB VAL A 5 -3.100 -5.616 -0.661 1.00 0.00 C ATOM 85 CG1 VAL A 5 -2.904 -6.756 -1.665 1.00 0.00 C ATOM 86 CG2 VAL A 5 -2.210 -4.439 -1.087 1.00 0.00 C ATOM 0 H VAL A 5 -5.045 -3.544 -1.608 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.116 -6.166 -0.306 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.791 -5.950 0.330 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.842 -6.984 -1.754 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.437 -7.642 -1.319 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.294 -6.455 -2.638 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.182 -4.783 -1.201 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.566 -4.039 -2.036 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.250 -3.659 -0.327 1.00 0.00 H new ATOM 96 N ARG A 6 -4.439 -4.758 1.951 1.00 0.00 N ATOM 97 CA ARG A 6 -4.662 -4.048 3.215 1.00 0.00 C ATOM 98 C ARG A 6 -3.424 -4.212 4.084 1.00 0.00 C ATOM 99 O ARG A 6 -2.850 -5.290 4.092 1.00 0.00 O ATOM 100 CB ARG A 6 -5.912 -4.656 3.865 1.00 0.00 C ATOM 101 CG ARG A 6 -6.044 -4.495 5.380 1.00 0.00 C ATOM 102 CD ARG A 6 -7.381 -5.093 5.847 1.00 0.00 C ATOM 103 NE ARG A 6 -8.409 -4.060 6.020 1.00 0.00 N ATOM 104 CZ ARG A 6 -8.554 -3.309 7.120 1.00 0.00 C ATOM 105 NH1 ARG A 6 -7.742 -3.464 8.163 1.00 0.00 N ATOM 106 NH2 ARG A 6 -9.529 -2.416 7.180 1.00 0.00 N ATOM 0 H ARG A 6 -3.946 -5.643 2.075 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.825 -2.980 3.071 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.790 -4.210 3.397 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.933 -5.721 3.633 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.215 -4.994 5.883 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.992 -3.440 5.650 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.724 -5.829 5.120 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.234 -5.621 6.789 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.058 -3.903 5.249 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.998 -4.161 8.131 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.863 -2.886 8.994 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.166 -2.302 6.391 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.644 -1.842 8.015 1.00 0.00 H new ATOM 120 N ALA A 7 -3.019 -3.190 4.830 1.00 0.00 N ATOM 121 CA ALA A 7 -1.897 -3.264 5.749 1.00 0.00 C ATOM 122 C ALA A 7 -2.258 -4.112 6.963 1.00 0.00 C ATOM 123 O ALA A 7 -3.305 -3.880 7.579 1.00 0.00 O ATOM 124 CB ALA A 7 -1.555 -1.845 6.219 1.00 0.00 C ATOM 0 H ALA A 7 -3.470 -2.275 4.811 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.047 -3.718 5.241 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.713 -1.884 6.911 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.290 -1.231 5.359 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.419 -1.410 6.722 1.00 0.00 H new ATOM 130 N ILE A 8 -1.344 -4.980 7.400 1.00 0.00 N ATOM 131 CA ILE A 8 -1.403 -5.602 8.722 1.00 0.00 C ATOM 132 C ILE A 8 -0.294 -5.103 9.649 1.00 0.00 C ATOM 133 O ILE A 8 -0.311 -5.466 10.824 1.00 0.00 O ATOM 134 CB ILE A 8 -1.444 -7.142 8.652 1.00 0.00 C ATOM 135 CG1 ILE A 8 -0.133 -7.830 8.218 1.00 0.00 C ATOM 136 CG2 ILE A 8 -2.685 -7.587 7.876 1.00 0.00 C ATOM 137 CD1 ILE A 8 -0.080 -8.237 6.750 1.00 0.00 C ATOM 0 H ILE A 8 -0.540 -5.272 6.845 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.349 -5.286 9.161 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.534 -7.503 9.677 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.699 -7.157 8.424 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.015 -8.718 8.832 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.713 -8.676 7.827 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.580 -7.223 8.381 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.648 -7.179 6.866 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.878 -8.712 6.539 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.887 -8.938 6.537 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.193 -7.353 6.123 1.00 0.00 H new ATOM 149 N LEU A 9 0.635 -4.272 9.166 1.00 0.00 N ATOM 150 CA LEU A 9 1.769 -3.745 9.923 1.00 0.00 C ATOM 151 C LEU A 9 2.126 -2.358 9.369 1.00 0.00 C ATOM 152 O LEU A 9 1.927 -2.129 8.173 1.00 0.00 O ATOM 153 CB LEU A 9 2.967 -4.704 9.777 1.00 0.00 C ATOM 154 CG LEU A 9 2.990 -5.875 10.782 1.00 0.00 C ATOM 155 CD1 LEU A 9 3.972 -6.950 10.314 1.00 0.00 C ATOM 156 CD2 LEU A 9 3.380 -5.404 12.190 1.00 0.00 C ATOM 0 H LEU A 9 0.615 -3.937 8.203 1.00 0.00 H new ATOM 0 HA LEU A 9 1.515 -3.659 10.980 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.966 -5.112 8.766 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.888 -4.131 9.888 1.00 0.00 H new ATOM 0 HG LEU A 9 1.983 -6.289 10.828 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.981 -7.772 11.030 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.664 -7.323 9.337 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.972 -6.522 10.241 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.385 -6.256 12.870 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.373 -4.956 12.162 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.659 -4.665 12.539 1.00 0.00 H new ATOM 168 N PRO A 10 2.635 -1.439 10.209 1.00 0.00 N ATOM 169 CA PRO A 10 3.060 -0.098 9.814 1.00 0.00 C ATOM 170 C PRO A 10 4.458 -0.121 9.180 1.00 0.00 C ATOM 171 O PRO A 10 5.193 -1.104 9.315 1.00 0.00 O ATOM 172 CB PRO A 10 3.084 0.683 11.132 1.00 0.00 C ATOM 173 CG PRO A 10 3.560 -0.373 12.127 1.00 0.00 C ATOM 174 CD PRO A 10 2.894 -1.648 11.627 1.00 0.00 C ATOM 0 HA PRO A 10 2.399 0.342 9.067 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.762 1.535 11.088 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.100 1.072 11.392 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.646 -0.461 12.131 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.256 -0.133 13.146 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.540 -2.512 11.782 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.968 -1.842 12.168 1.00 0.00 H new ATOM 182 N TYR A 11 4.861 0.982 8.546 1.00 0.00 N ATOM 183 CA TYR A 11 6.175 1.137 7.920 1.00 0.00 C ATOM 184 C TYR A 11 6.521 2.631 7.879 1.00 0.00 C ATOM 185 O TYR A 11 5.638 3.466 8.100 1.00 0.00 O ATOM 186 CB TYR A 11 6.079 0.527 6.512 1.00 0.00 C ATOM 187 CG TYR A 11 7.346 0.447 5.686 1.00 0.00 C ATOM 188 CD1 TYR A 11 8.189 -0.670 5.794 1.00 0.00 C ATOM 189 CD2 TYR A 11 7.651 1.455 4.755 1.00 0.00 C ATOM 190 CE1 TYR A 11 9.333 -0.775 4.987 1.00 0.00 C ATOM 191 CE2 TYR A 11 8.785 1.347 3.929 1.00 0.00 C ATOM 192 CZ TYR A 11 9.626 0.217 4.030 1.00 0.00 C ATOM 193 OH TYR A 11 10.699 0.039 3.213 1.00 0.00 O ATOM 0 H TYR A 11 4.271 1.809 8.452 1.00 0.00 H new ATOM 0 HA TYR A 11 6.965 0.630 8.474 1.00 0.00 H new ATOM 0 HB2 TYR A 11 5.681 -0.483 6.612 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.347 1.104 5.947 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.957 -1.452 6.501 1.00 0.00 H new ATOM 0 HD2 TYR A 11 7.009 2.320 4.673 1.00 0.00 H new ATOM 0 HE1 TYR A 11 9.993 -1.622 5.100 1.00 0.00 H new ATOM 0 HE2 TYR A 11 9.012 2.128 3.218 1.00 0.00 H new ATOM 0 HH TYR A 11 10.777 0.803 2.604 1.00 0.00 H new ATOM 203 N THR A 12 7.748 2.990 7.507 1.00 0.00 N ATOM 204 CA THR A 12 8.203 4.368 7.346 1.00 0.00 C ATOM 205 C THR A 12 8.625 4.575 5.891 1.00 0.00 C ATOM 206 O THR A 12 9.619 3.988 5.465 1.00 0.00 O ATOM 207 CB THR A 12 9.370 4.603 8.320 1.00 0.00 C ATOM 208 OG1 THR A 12 8.889 4.575 9.646 1.00 0.00 O ATOM 209 CG2 THR A 12 10.081 5.940 8.109 1.00 0.00 C ATOM 0 H THR A 12 8.477 2.306 7.303 1.00 0.00 H new ATOM 0 HA THR A 12 7.413 5.084 7.573 1.00 0.00 H new ATOM 0 HB THR A 12 10.090 3.807 8.129 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.633 4.723 10.267 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.892 6.038 8.830 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.487 5.981 7.098 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.371 6.755 8.248 1.00 0.00 H new ATOM 217 N LYS A 13 7.917 5.408 5.118 1.00 0.00 N ATOM 218 CA LYS A 13 8.412 5.804 3.797 1.00 0.00 C ATOM 219 C LYS A 13 9.763 6.510 3.922 1.00 0.00 C ATOM 220 O LYS A 13 10.018 7.201 4.914 1.00 0.00 O ATOM 221 CB LYS A 13 7.401 6.701 3.063 1.00 0.00 C ATOM 222 CG LYS A 13 7.190 8.084 3.701 1.00 0.00 C ATOM 223 CD LYS A 13 6.222 8.930 2.870 1.00 0.00 C ATOM 224 CE LYS A 13 6.855 10.176 2.259 1.00 0.00 C ATOM 225 NZ LYS A 13 5.799 11.157 1.937 1.00 0.00 N ATOM 0 H LYS A 13 7.018 5.813 5.378 1.00 0.00 H new ATOM 0 HA LYS A 13 8.543 4.898 3.205 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.736 6.837 2.035 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.442 6.185 3.020 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.800 7.966 4.712 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.147 8.599 3.787 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.812 8.314 2.070 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.386 9.232 3.501 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.571 10.612 2.956 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.408 9.911 1.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.230 12.007 1.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.132 10.739 1.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.290 11.417 2.806 1.00 0.00 H new ATOM 239 N VAL A 14 10.592 6.416 2.891 1.00 0.00 N ATOM 240 CA VAL A 14 11.620 7.417 2.622 1.00 0.00 C ATOM 241 C VAL A 14 10.866 8.726 2.272 1.00 0.00 C ATOM 242 O VAL A 14 9.732 8.671 1.787 1.00 0.00 O ATOM 243 CB VAL A 14 12.590 6.864 1.529 1.00 0.00 C ATOM 244 CG1 VAL A 14 11.911 6.039 0.425 1.00 0.00 C ATOM 245 CG2 VAL A 14 13.688 7.841 1.109 1.00 0.00 C ATOM 0 H VAL A 14 10.573 5.648 2.220 1.00 0.00 H new ATOM 0 HA VAL A 14 12.270 7.640 3.468 1.00 0.00 H new ATOM 0 HB VAL A 14 13.174 6.090 2.027 1.00 0.00 H new ATOM 0 HG11 VAL A 14 12.662 5.697 -0.288 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.413 5.177 0.869 1.00 0.00 H new ATOM 0 HG13 VAL A 14 11.176 6.657 -0.091 1.00 0.00 H new ATOM 0 HG21 VAL A 14 14.316 7.378 0.348 1.00 0.00 H new ATOM 0 HG22 VAL A 14 13.235 8.746 0.704 1.00 0.00 H new ATOM 0 HG23 VAL A 14 14.298 8.097 1.975 1.00 0.00 H new ATOM 255 N PRO A 15 11.417 9.912 2.584 1.00 0.00 N ATOM 256 CA PRO A 15 10.895 11.193 2.116 1.00 0.00 C ATOM 257 C PRO A 15 11.410 11.519 0.713 1.00 0.00 C ATOM 258 O PRO A 15 12.411 10.958 0.265 1.00 0.00 O ATOM 259 CB PRO A 15 11.418 12.224 3.117 1.00 0.00 C ATOM 260 CG PRO A 15 12.731 11.614 3.605 1.00 0.00 C ATOM 261 CD PRO A 15 12.503 10.113 3.525 1.00 0.00 C ATOM 0 HA PRO A 15 9.807 11.182 2.055 1.00 0.00 H new ATOM 0 HB2 PRO A 15 11.577 13.195 2.647 1.00 0.00 H new ATOM 0 HB3 PRO A 15 10.717 12.378 3.938 1.00 0.00 H new ATOM 0 HG2 PRO A 15 13.569 11.923 2.980 1.00 0.00 H new ATOM 0 HG3 PRO A 15 12.961 11.927 4.623 1.00 0.00 H new ATOM 0 HD2 PRO A 15 13.405 9.601 3.191 1.00 0.00 H new ATOM 0 HD3 PRO A 15 12.249 9.706 4.504 1.00 0.00 H new ATOM 269 N ASP A 16 10.765 12.474 0.044 1.00 0.00 N ATOM 270 CA ASP A 16 11.123 13.027 -1.265 1.00 0.00 C ATOM 271 C ASP A 16 11.431 11.893 -2.246 1.00 0.00 C ATOM 272 O ASP A 16 12.461 11.880 -2.920 1.00 0.00 O ATOM 273 CB ASP A 16 12.256 14.061 -1.125 1.00 0.00 C ATOM 274 CG ASP A 16 11.849 15.379 -0.461 1.00 0.00 C ATOM 275 OD1 ASP A 16 10.657 15.614 -0.151 1.00 0.00 O ATOM 276 OD2 ASP A 16 12.764 16.191 -0.183 1.00 0.00 O ATOM 0 H ASP A 16 9.925 12.911 0.424 1.00 0.00 H new ATOM 0 HA ASP A 16 10.278 13.573 -1.684 1.00 0.00 H new ATOM 0 HB2 ASP A 16 13.066 13.615 -0.547 1.00 0.00 H new ATOM 0 HB3 ASP A 16 12.654 14.278 -2.116 1.00 0.00 H new ATOM 281 N THR A 17 10.546 10.904 -2.267 1.00 0.00 N ATOM 282 CA THR A 17 10.629 9.627 -2.964 1.00 0.00 C ATOM 283 C THR A 17 9.200 9.195 -3.327 1.00 0.00 C ATOM 284 O THR A 17 8.212 9.788 -2.882 1.00 0.00 O ATOM 285 CB THR A 17 11.270 8.551 -2.060 1.00 0.00 C ATOM 286 OG1 THR A 17 10.950 8.842 -0.731 1.00 0.00 O ATOM 287 CG2 THR A 17 12.789 8.395 -2.098 1.00 0.00 C ATOM 0 H THR A 17 9.671 10.983 -1.748 1.00 0.00 H new ATOM 0 HA THR A 17 11.246 9.736 -3.856 1.00 0.00 H new ATOM 0 HB THR A 17 10.863 7.620 -2.455 1.00 0.00 H new ATOM 0 HG1 THR A 17 9.995 8.682 -0.582 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.091 7.603 -1.412 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.103 8.138 -3.110 1.00 0.00 H new ATOM 0 HG23 THR A 17 13.259 9.332 -1.799 1.00 0.00 H new ATOM 295 N ASP A 18 9.065 8.118 -4.098 1.00 0.00 N ATOM 296 CA ASP A 18 7.786 7.713 -4.681 1.00 0.00 C ATOM 297 C ASP A 18 6.920 6.925 -3.683 1.00 0.00 C ATOM 298 O ASP A 18 5.871 6.412 -4.056 1.00 0.00 O ATOM 299 CB ASP A 18 8.036 6.907 -5.965 1.00 0.00 C ATOM 300 CG ASP A 18 8.982 7.625 -6.930 1.00 0.00 C ATOM 301 OD1 ASP A 18 8.718 8.789 -7.308 1.00 0.00 O ATOM 302 OD2 ASP A 18 10.041 7.039 -7.265 1.00 0.00 O ATOM 0 H ASP A 18 9.840 7.500 -4.337 1.00 0.00 H new ATOM 0 HA ASP A 18 7.224 8.613 -4.932 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.456 5.935 -5.705 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.085 6.720 -6.464 1.00 0.00 H new ATOM 307 N GLU A 19 7.345 6.786 -2.425 1.00 0.00 N ATOM 308 CA GLU A 19 6.634 6.070 -1.365 1.00 0.00 C ATOM 309 C GLU A 19 5.718 7.016 -0.588 1.00 0.00 C ATOM 310 O GLU A 19 5.855 8.243 -0.623 1.00 0.00 O ATOM 311 CB GLU A 19 7.654 5.412 -0.425 1.00 0.00 C ATOM 312 CG GLU A 19 8.310 4.183 -1.061 1.00 0.00 C ATOM 313 CD GLU A 19 9.481 3.664 -0.233 1.00 0.00 C ATOM 314 OE1 GLU A 19 9.342 3.526 1.010 1.00 0.00 O ATOM 315 OE2 GLU A 19 10.557 3.438 -0.831 1.00 0.00 O ATOM 0 H GLU A 19 8.228 7.185 -2.105 1.00 0.00 H new ATOM 0 HA GLU A 19 6.008 5.299 -1.815 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.423 6.137 -0.160 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.158 5.120 0.501 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.567 3.393 -1.172 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.659 4.436 -2.062 1.00 0.00 H new ATOM 322 N ILE A 20 4.769 6.425 0.137 1.00 0.00 N ATOM 323 CA ILE A 20 3.698 7.077 0.884 1.00 0.00 C ATOM 324 C ILE A 20 3.569 6.344 2.223 1.00 0.00 C ATOM 325 O ILE A 20 3.643 5.115 2.250 1.00 0.00 O ATOM 326 CB ILE A 20 2.406 7.111 0.033 1.00 0.00 C ATOM 327 CG1 ILE A 20 1.967 5.766 -0.608 1.00 0.00 C ATOM 328 CG2 ILE A 20 2.575 8.158 -1.081 1.00 0.00 C ATOM 329 CD1 ILE A 20 1.120 4.882 0.310 1.00 0.00 C ATOM 0 H ILE A 20 4.727 5.409 0.223 1.00 0.00 H new ATOM 0 HA ILE A 20 3.913 8.123 1.101 1.00 0.00 H new ATOM 0 HB ILE A 20 1.612 7.359 0.737 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.401 5.976 -1.515 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.856 5.212 -0.908 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.671 8.192 -1.689 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.750 9.138 -0.636 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.424 7.887 -1.709 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.855 3.963 -0.213 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.689 4.638 1.207 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.211 5.414 0.591 1.00 0.00 H new ATOM 341 N SER A 21 3.507 7.052 3.354 1.00 0.00 N ATOM 342 CA SER A 21 3.533 6.413 4.669 1.00 0.00 C ATOM 343 C SER A 21 2.191 5.744 4.987 1.00 0.00 C ATOM 344 O SER A 21 1.141 6.205 4.547 1.00 0.00 O ATOM 345 CB SER A 21 3.958 7.407 5.763 1.00 0.00 C ATOM 346 OG SER A 21 3.858 8.767 5.379 1.00 0.00 O ATOM 0 H SER A 21 3.438 8.069 3.383 1.00 0.00 H new ATOM 0 HA SER A 21 4.285 5.624 4.645 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.341 7.244 6.647 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.988 7.196 6.050 1.00 0.00 H new ATOM 0 HG SER A 21 4.142 9.339 6.123 1.00 0.00 H new ATOM 352 N PHE A 22 2.197 4.678 5.789 1.00 0.00 N ATOM 353 CA PHE A 22 0.995 3.954 6.168 1.00 0.00 C ATOM 354 C PHE A 22 1.167 3.276 7.523 1.00 0.00 C ATOM 355 O PHE A 22 2.281 2.927 7.936 1.00 0.00 O ATOM 356 CB PHE A 22 0.659 2.915 5.093 1.00 0.00 C ATOM 357 CG PHE A 22 1.782 1.946 4.753 1.00 0.00 C ATOM 358 CD1 PHE A 22 1.999 0.793 5.534 1.00 0.00 C ATOM 359 CD2 PHE A 22 2.595 2.181 3.628 1.00 0.00 C ATOM 360 CE1 PHE A 22 3.024 -0.106 5.191 1.00 0.00 C ATOM 361 CE2 PHE A 22 3.622 1.283 3.291 1.00 0.00 C ATOM 362 CZ PHE A 22 3.826 0.129 4.062 1.00 0.00 C ATOM 0 H PHE A 22 3.050 4.293 6.195 1.00 0.00 H new ATOM 0 HA PHE A 22 0.174 4.666 6.252 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.207 2.341 5.424 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.365 3.439 4.183 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.378 0.600 6.396 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.428 3.058 3.020 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.196 -0.982 5.799 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.254 1.481 2.438 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.597 -0.576 3.789 1.00 0.00 H new ATOM 372 N LEU A 23 0.037 3.054 8.195 1.00 0.00 N ATOM 373 CA LEU A 23 -0.058 2.305 9.445 1.00 0.00 C ATOM 374 C LEU A 23 -0.582 0.899 9.166 1.00 0.00 C ATOM 375 O LEU A 23 -1.094 0.607 8.086 1.00 0.00 O ATOM 376 CB LEU A 23 -1.016 3.012 10.427 1.00 0.00 C ATOM 377 CG LEU A 23 -0.434 4.183 11.232 1.00 0.00 C ATOM 378 CD1 LEU A 23 0.662 3.715 12.197 1.00 0.00 C ATOM 379 CD2 LEU A 23 0.070 5.334 10.357 1.00 0.00 C ATOM 0 H LEU A 23 -0.866 3.403 7.872 1.00 0.00 H new ATOM 0 HA LEU A 23 0.936 2.250 9.890 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.873 3.379 9.862 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.393 2.269 11.130 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.266 4.578 11.815 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.050 4.571 12.749 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.246 2.990 12.897 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.470 3.251 11.632 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.467 6.126 10.991 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.856 4.971 9.695 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.754 5.726 9.761 1.00 0.00 H new ATOM 391 N LYS A 24 -0.553 0.039 10.192 1.00 0.00 N ATOM 392 CA LYS A 24 -1.413 -1.138 10.234 1.00 0.00 C ATOM 393 C LYS A 24 -2.851 -0.675 10.010 1.00 0.00 C ATOM 394 O LYS A 24 -3.294 0.290 10.640 1.00 0.00 O ATOM 395 CB LYS A 24 -1.260 -1.857 11.588 1.00 0.00 C ATOM 396 CG LYS A 24 -2.269 -3.006 11.756 1.00 0.00 C ATOM 397 CD LYS A 24 -1.944 -3.903 12.959 1.00 0.00 C ATOM 398 CE LYS A 24 -2.716 -5.224 12.869 1.00 0.00 C ATOM 399 NZ LYS A 24 -4.159 -5.088 13.150 1.00 0.00 N ATOM 0 H LYS A 24 0.059 0.141 11.002 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.134 -1.849 9.457 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.247 -2.250 11.676 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.394 -1.138 12.396 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.270 -2.592 11.876 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.281 -3.610 10.849 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.873 -4.103 12.992 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.201 -3.387 13.884 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.587 -5.643 11.871 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.283 -5.936 13.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.617 -6.018 13.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.292 -4.717 14.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.586 -4.433 12.464 1.00 0.00 H new ATOM 413 N GLY A 25 -3.578 -1.378 9.147 1.00 0.00 N ATOM 414 CA GLY A 25 -4.997 -1.171 8.948 1.00 0.00 C ATOM 415 C GLY A 25 -5.342 -0.168 7.854 1.00 0.00 C ATOM 416 O GLY A 25 -6.524 -0.065 7.524 1.00 0.00 O ATOM 0 H GLY A 25 -3.187 -2.116 8.561 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.460 -2.127 8.706 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.437 -0.832 9.886 1.00 0.00 H new ATOM 420 N ASP A 26 -4.370 0.543 7.268 1.00 0.00 N ATOM 421 CA ASP A 26 -4.624 1.290 6.031 1.00 0.00 C ATOM 422 C ASP A 26 -4.955 0.292 4.912 1.00 0.00 C ATOM 423 O ASP A 26 -4.623 -0.895 5.007 1.00 0.00 O ATOM 424 CB ASP A 26 -3.422 2.177 5.644 1.00 0.00 C ATOM 425 CG ASP A 26 -3.354 3.504 6.411 1.00 0.00 C ATOM 426 OD1 ASP A 26 -4.418 4.087 6.736 1.00 0.00 O ATOM 427 OD2 ASP A 26 -2.236 3.982 6.716 1.00 0.00 O ATOM 0 H ASP A 26 -3.417 0.616 7.623 1.00 0.00 H new ATOM 0 HA ASP A 26 -5.469 1.960 6.188 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.501 1.620 5.819 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.468 2.388 4.576 1.00 0.00 H new ATOM 432 N MET A 27 -5.619 0.743 3.846 1.00 0.00 N ATOM 433 CA MET A 27 -6.036 -0.083 2.733 1.00 0.00 C ATOM 434 C MET A 27 -5.556 0.532 1.422 1.00 0.00 C ATOM 435 O MET A 27 -5.628 1.748 1.225 1.00 0.00 O ATOM 436 CB MET A 27 -7.550 -0.211 2.762 1.00 0.00 C ATOM 437 CG MET A 27 -7.925 -1.449 1.976 1.00 0.00 C ATOM 438 SD MET A 27 -9.684 -1.648 1.625 1.00 0.00 S ATOM 439 CE MET A 27 -9.460 -2.664 0.157 1.00 0.00 C ATOM 0 H MET A 27 -5.884 1.722 3.739 1.00 0.00 H new ATOM 0 HA MET A 27 -5.596 -1.077 2.813 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.907 -0.288 3.789 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.016 0.673 2.328 1.00 0.00 H new ATOM 0 HG2 MET A 27 -7.384 -1.435 1.030 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.581 -2.325 2.527 1.00 0.00 H new ATOM 0 HE1 MET A 27 -10.400 -3.156 -0.092 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.148 -2.035 -0.677 1.00 0.00 H new ATOM 0 HE3 MET A 27 -8.696 -3.417 0.349 1.00 0.00 H new ATOM 449 N PHE A 28 -5.146 -0.323 0.490 1.00 0.00 N ATOM 450 CA PHE A 28 -4.468 0.061 -0.741 1.00 0.00 C ATOM 451 C PHE A 28 -5.161 -0.539 -1.959 1.00 0.00 C ATOM 452 O PHE A 28 -5.648 -1.671 -1.910 1.00 0.00 O ATOM 453 CB PHE A 28 -3.022 -0.431 -0.691 1.00 0.00 C ATOM 454 CG PHE A 28 -2.263 -0.080 0.571 1.00 0.00 C ATOM 455 CD1 PHE A 28 -2.004 1.268 0.889 1.00 0.00 C ATOM 456 CD2 PHE A 28 -1.812 -1.105 1.422 1.00 0.00 C ATOM 457 CE1 PHE A 28 -1.302 1.586 2.064 1.00 0.00 C ATOM 458 CE2 PHE A 28 -1.096 -0.787 2.582 1.00 0.00 C ATOM 459 CZ PHE A 28 -0.856 0.554 2.908 1.00 0.00 C ATOM 0 H PHE A 28 -5.281 -1.331 0.574 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.497 1.147 -0.828 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.020 -1.515 -0.807 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.485 -0.018 -1.545 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.344 2.055 0.232 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.018 -2.137 1.180 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.106 2.617 2.317 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.729 -1.574 3.224 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.324 0.797 3.816 1.00 0.00 H new ATOM 469 N ILE A 29 -5.148 0.186 -3.077 1.00 0.00 N ATOM 470 CA ILE A 29 -5.707 -0.274 -4.346 1.00 0.00 C ATOM 471 C ILE A 29 -4.555 -0.535 -5.308 1.00 0.00 C ATOM 472 O ILE A 29 -3.662 0.299 -5.408 1.00 0.00 O ATOM 473 CB ILE A 29 -6.765 0.714 -4.882 1.00 0.00 C ATOM 474 CG1 ILE A 29 -6.147 2.017 -5.426 1.00 0.00 C ATOM 475 CG2 ILE A 29 -7.804 1.007 -3.785 1.00 0.00 C ATOM 476 CD1 ILE A 29 -7.191 3.056 -5.822 1.00 0.00 C ATOM 0 H ILE A 29 -4.744 1.121 -3.127 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.249 -1.211 -4.214 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.258 0.239 -5.730 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.488 2.443 -4.669 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.528 1.784 -6.293 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.549 1.705 -4.167 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.293 0.079 -3.490 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -7.306 1.445 -2.920 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.691 3.949 -6.197 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.835 2.647 -6.601 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.794 3.316 -4.952 1.00 0.00 H new ATOM 488 N VAL A 30 -4.539 -1.693 -5.962 1.00 0.00 N ATOM 489 CA VAL A 30 -3.481 -2.080 -6.884 1.00 0.00 C ATOM 490 C VAL A 30 -3.580 -1.194 -8.126 1.00 0.00 C ATOM 491 O VAL A 30 -4.652 -1.109 -8.735 1.00 0.00 O ATOM 492 CB VAL A 30 -3.581 -3.604 -7.154 1.00 0.00 C ATOM 493 CG1 VAL A 30 -2.809 -4.138 -8.372 1.00 0.00 C ATOM 494 CG2 VAL A 30 -3.120 -4.349 -5.888 1.00 0.00 C ATOM 0 H VAL A 30 -5.271 -2.397 -5.864 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.484 -1.920 -6.473 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.627 -3.787 -7.401 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.958 -5.215 -8.454 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.174 -3.651 -9.276 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.747 -3.927 -8.251 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.182 -5.424 -6.056 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.090 -4.076 -5.660 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.761 -4.075 -5.051 1.00 0.00 H new ATOM 504 N HIS A 31 -2.492 -0.507 -8.485 1.00 0.00 N ATOM 505 CA HIS A 31 -2.404 0.318 -9.685 1.00 0.00 C ATOM 506 C HIS A 31 -1.277 -0.166 -10.594 1.00 0.00 C ATOM 507 O HIS A 31 -1.517 -0.330 -11.792 1.00 0.00 O ATOM 508 CB HIS A 31 -2.255 1.811 -9.334 1.00 0.00 C ATOM 509 CG HIS A 31 -3.536 2.580 -9.529 1.00 0.00 C ATOM 510 ND1 HIS A 31 -4.216 2.721 -10.720 1.00 0.00 N ATOM 511 CD2 HIS A 31 -4.188 3.323 -8.584 1.00 0.00 C ATOM 512 CE1 HIS A 31 -5.270 3.522 -10.496 1.00 0.00 C ATOM 513 NE2 HIS A 31 -5.307 3.898 -9.205 1.00 0.00 N ATOM 0 H HIS A 31 -1.632 -0.511 -7.936 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.340 0.214 -10.234 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.932 1.907 -8.297 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.473 2.250 -9.954 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.896 3.445 -7.551 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.987 3.822 -11.246 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -6.012 4.487 -8.763 1.00 0.00 H new ATOM 521 N ASN A 32 -0.075 -0.415 -10.061 1.00 0.00 N ATOM 522 CA ASN A 32 1.021 -1.033 -10.810 1.00 0.00 C ATOM 523 C ASN A 32 1.763 -2.048 -9.968 1.00 0.00 C ATOM 524 O ASN A 32 1.737 -2.005 -8.740 1.00 0.00 O ATOM 525 CB ASN A 32 2.025 -0.019 -11.374 1.00 0.00 C ATOM 526 CG ASN A 32 2.931 -0.665 -12.412 1.00 0.00 C ATOM 527 OD1 ASN A 32 2.489 -1.510 -13.183 1.00 0.00 O ATOM 528 ND2 ASN A 32 4.215 -0.366 -12.415 1.00 0.00 N ATOM 0 H ASN A 32 0.164 -0.192 -9.095 1.00 0.00 H new ATOM 0 HA ASN A 32 0.543 -1.530 -11.654 1.00 0.00 H new ATOM 0 HB2 ASN A 32 1.489 0.816 -11.824 1.00 0.00 H new ATOM 0 HB3 ASN A 32 2.629 0.389 -10.563 1.00 0.00 H new ATOM 0 HD21 ASN A 32 4.847 -0.838 -13.061 1.00 0.00 H new ATOM 0 HD22 ASN A 32 4.576 0.338 -11.771 1.00 0.00 H new ATOM 535 N GLU A 33 2.427 -2.961 -10.647 1.00 0.00 N ATOM 536 CA GLU A 33 2.881 -4.225 -10.104 1.00 0.00 C ATOM 537 C GLU A 33 4.343 -4.369 -10.473 1.00 0.00 C ATOM 538 O GLU A 33 4.701 -4.280 -11.652 1.00 0.00 O ATOM 539 CB GLU A 33 2.004 -5.357 -10.652 1.00 0.00 C ATOM 540 CG GLU A 33 0.568 -5.165 -10.151 1.00 0.00 C ATOM 541 CD GLU A 33 -0.361 -6.319 -10.516 1.00 0.00 C ATOM 542 OE1 GLU A 33 -0.675 -6.491 -11.721 1.00 0.00 O ATOM 543 OE2 GLU A 33 -0.833 -7.018 -9.589 1.00 0.00 O ATOM 0 H GLU A 33 2.674 -2.838 -11.629 1.00 0.00 H new ATOM 0 HA GLU A 33 2.792 -4.269 -9.018 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.026 -5.356 -11.742 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.390 -6.323 -10.327 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.582 -5.048 -9.067 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.167 -4.240 -10.566 1.00 0.00 H new ATOM 550 N LEU A 34 5.185 -4.467 -9.447 1.00 0.00 N ATOM 551 CA LEU A 34 6.637 -4.429 -9.602 1.00 0.00 C ATOM 552 C LEU A 34 7.249 -5.734 -9.091 1.00 0.00 C ATOM 553 O LEU A 34 6.769 -6.316 -8.122 1.00 0.00 O ATOM 554 CB LEU A 34 7.205 -3.204 -8.873 1.00 0.00 C ATOM 555 CG LEU A 34 6.578 -1.854 -9.291 1.00 0.00 C ATOM 556 CD1 LEU A 34 6.524 -0.899 -8.107 1.00 0.00 C ATOM 557 CD2 LEU A 34 7.367 -1.202 -10.424 1.00 0.00 C ATOM 0 H LEU A 34 4.878 -4.575 -8.480 1.00 0.00 H new ATOM 0 HA LEU A 34 6.895 -4.336 -10.657 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.063 -3.338 -7.801 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.280 -3.160 -9.049 1.00 0.00 H new ATOM 0 HG LEU A 34 5.566 -2.061 -9.640 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.080 0.045 -8.421 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.920 -1.338 -7.313 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.534 -0.720 -7.738 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.900 -0.255 -10.694 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.391 -1.022 -10.097 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.374 -1.863 -11.290 1.00 0.00 H new ATOM 569 N GLU A 35 8.326 -6.174 -9.744 1.00 0.00 N ATOM 570 CA GLU A 35 8.921 -7.515 -9.648 1.00 0.00 C ATOM 571 C GLU A 35 9.934 -7.649 -8.507 1.00 0.00 C ATOM 572 O GLU A 35 10.786 -8.541 -8.489 1.00 0.00 O ATOM 573 CB GLU A 35 9.607 -7.852 -10.981 1.00 0.00 C ATOM 574 CG GLU A 35 8.600 -7.945 -12.129 1.00 0.00 C ATOM 575 CD GLU A 35 9.170 -8.770 -13.286 1.00 0.00 C ATOM 576 OE1 GLU A 35 10.118 -8.295 -13.956 1.00 0.00 O ATOM 577 OE2 GLU A 35 8.702 -9.912 -13.500 1.00 0.00 O ATOM 0 H GLU A 35 8.837 -5.574 -10.391 1.00 0.00 H new ATOM 0 HA GLU A 35 8.111 -8.212 -9.432 1.00 0.00 H new ATOM 0 HB2 GLU A 35 10.351 -7.089 -11.210 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.140 -8.798 -10.887 1.00 0.00 H new ATOM 0 HG2 GLU A 35 7.676 -8.400 -11.772 1.00 0.00 H new ATOM 0 HG3 GLU A 35 8.348 -6.944 -12.480 1.00 0.00 H new ATOM 584 N ASP A 36 9.897 -6.699 -7.590 1.00 0.00 N ATOM 585 CA ASP A 36 10.832 -6.547 -6.486 1.00 0.00 C ATOM 586 C ASP A 36 10.132 -6.475 -5.133 1.00 0.00 C ATOM 587 O ASP A 36 10.755 -6.097 -4.139 1.00 0.00 O ATOM 588 CB ASP A 36 11.855 -5.430 -6.754 1.00 0.00 C ATOM 589 CG ASP A 36 11.328 -3.999 -6.892 1.00 0.00 C ATOM 590 OD1 ASP A 36 10.472 -3.723 -7.764 1.00 0.00 O ATOM 591 OD2 ASP A 36 11.908 -3.105 -6.238 1.00 0.00 O ATOM 0 H ASP A 36 9.178 -5.975 -7.594 1.00 0.00 H new ATOM 0 HA ASP A 36 11.427 -7.458 -6.423 1.00 0.00 H new ATOM 0 HB2 ASP A 36 12.584 -5.442 -5.944 1.00 0.00 H new ATOM 0 HB3 ASP A 36 12.391 -5.679 -7.670 1.00 0.00 H new ATOM 596 N GLY A 37 8.878 -6.918 -5.062 1.00 0.00 N ATOM 597 CA GLY A 37 8.106 -6.997 -3.831 1.00 0.00 C ATOM 598 C GLY A 37 7.277 -5.739 -3.597 1.00 0.00 C ATOM 599 O GLY A 37 6.846 -5.492 -2.471 1.00 0.00 O ATOM 0 H GLY A 37 8.361 -7.239 -5.881 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.446 -7.864 -3.871 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.781 -7.149 -2.989 1.00 0.00 H new ATOM 603 N TRP A 38 7.092 -4.919 -4.633 1.00 0.00 N ATOM 604 CA TRP A 38 6.573 -3.568 -4.525 1.00 0.00 C ATOM 605 C TRP A 38 5.335 -3.411 -5.395 1.00 0.00 C ATOM 606 O TRP A 38 5.162 -4.087 -6.411 1.00 0.00 O ATOM 607 CB TRP A 38 7.682 -2.578 -4.902 1.00 0.00 C ATOM 608 CG TRP A 38 8.693 -2.371 -3.821 1.00 0.00 C ATOM 609 CD1 TRP A 38 9.895 -2.973 -3.704 1.00 0.00 C ATOM 610 CD2 TRP A 38 8.587 -1.493 -2.670 1.00 0.00 C ATOM 611 NE1 TRP A 38 10.536 -2.519 -2.570 1.00 0.00 N ATOM 612 CE2 TRP A 38 9.756 -1.620 -1.868 1.00 0.00 C ATOM 613 CE3 TRP A 38 7.599 -0.595 -2.236 1.00 0.00 C ATOM 614 CZ2 TRP A 38 9.922 -0.890 -0.679 1.00 0.00 C ATOM 615 CZ3 TRP A 38 7.738 0.131 -1.044 1.00 0.00 C ATOM 616 CH2 TRP A 38 8.905 -0.008 -0.268 1.00 0.00 C ATOM 0 H TRP A 38 7.307 -5.190 -5.593 1.00 0.00 H new ATOM 0 HA TRP A 38 6.266 -3.359 -3.500 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.189 -2.937 -5.798 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.231 -1.618 -5.154 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.295 -3.701 -4.394 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.471 -2.811 -2.285 1.00 0.00 H new ATOM 0 HE3 TRP A 38 6.710 -0.460 -2.835 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.819 -1.004 -0.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.951 0.796 -0.721 1.00 0.00 H new ATOM 0 HH2 TRP A 38 9.020 0.562 0.642 1.00 0.00 H new ATOM 627 N MET A 39 4.467 -2.484 -5.004 1.00 0.00 N ATOM 628 CA MET A 39 3.224 -2.203 -5.693 1.00 0.00 C ATOM 629 C MET A 39 2.975 -0.711 -5.614 1.00 0.00 C ATOM 630 O MET A 39 3.068 -0.111 -4.544 1.00 0.00 O ATOM 631 CB MET A 39 2.072 -2.930 -5.006 1.00 0.00 C ATOM 632 CG MET A 39 2.139 -4.457 -5.123 1.00 0.00 C ATOM 633 SD MET A 39 0.918 -5.311 -4.098 1.00 0.00 S ATOM 634 CE MET A 39 1.676 -5.009 -2.485 1.00 0.00 C ATOM 0 H MET A 39 4.616 -1.898 -4.182 1.00 0.00 H new ATOM 0 HA MET A 39 3.289 -2.536 -6.729 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.062 -2.657 -3.951 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.131 -2.584 -5.434 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.990 -4.741 -6.165 1.00 0.00 H new ATOM 0 HG3 MET A 39 3.137 -4.792 -4.841 1.00 0.00 H new ATOM 0 HE1 MET A 39 1.895 -5.961 -2.002 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.601 -4.448 -2.617 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.990 -4.435 -1.862 1.00 0.00 H new ATOM 644 N TRP A 40 2.640 -0.126 -6.754 1.00 0.00 N ATOM 645 CA TRP A 40 2.107 1.229 -6.814 1.00 0.00 C ATOM 646 C TRP A 40 0.628 1.226 -6.458 1.00 0.00 C ATOM 647 O TRP A 40 -0.141 0.493 -7.087 1.00 0.00 O ATOM 648 CB TRP A 40 2.259 1.804 -8.215 1.00 0.00 C ATOM 649 CG TRP A 40 2.059 3.278 -8.251 1.00 0.00 C ATOM 650 CD1 TRP A 40 0.894 3.948 -8.108 1.00 0.00 C ATOM 651 CD2 TRP A 40 3.096 4.283 -8.309 1.00 0.00 C ATOM 652 NE1 TRP A 40 1.139 5.306 -8.134 1.00 0.00 N ATOM 653 CE2 TRP A 40 2.496 5.569 -8.202 1.00 0.00 C ATOM 654 CE3 TRP A 40 4.494 4.200 -8.402 1.00 0.00 C ATOM 655 CZ2 TRP A 40 3.277 6.732 -8.167 1.00 0.00 C ATOM 656 CZ3 TRP A 40 5.284 5.361 -8.373 1.00 0.00 C ATOM 657 CH2 TRP A 40 4.677 6.622 -8.245 1.00 0.00 C ATOM 0 H TRP A 40 2.730 -0.576 -7.665 1.00 0.00 H new ATOM 0 HA TRP A 40 2.665 1.839 -6.103 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.252 1.566 -8.596 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.539 1.327 -8.880 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.078 3.492 -7.991 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.414 6.023 -8.107 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.967 3.234 -8.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.809 7.702 -8.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 6.359 5.285 -8.449 1.00 0.00 H new ATOM 0 HH2 TRP A 40 5.289 7.511 -8.206 1.00 0.00 H new ATOM 668 N VAL A 41 0.204 2.082 -5.530 1.00 0.00 N ATOM 669 CA VAL A 41 -1.164 2.127 -5.036 1.00 0.00 C ATOM 670 C VAL A 41 -1.653 3.569 -4.861 1.00 0.00 C ATOM 671 O VAL A 41 -0.906 4.537 -5.048 1.00 0.00 O ATOM 672 CB VAL A 41 -1.243 1.308 -3.723 1.00 0.00 C ATOM 673 CG1 VAL A 41 -0.736 -0.140 -3.879 1.00 0.00 C ATOM 674 CG2 VAL A 41 -0.472 1.980 -2.574 1.00 0.00 C ATOM 0 H VAL A 41 0.815 2.774 -5.095 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.835 1.678 -5.768 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.305 1.276 -3.480 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.818 -0.659 -2.924 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.337 -0.658 -4.626 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.306 -0.128 -4.197 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.555 1.370 -1.674 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.578 2.079 -2.849 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.891 2.968 -2.383 1.00 0.00 H new ATOM 684 N THR A 42 -2.923 3.721 -4.490 1.00 0.00 N ATOM 685 CA THR A 42 -3.422 4.884 -3.759 1.00 0.00 C ATOM 686 C THR A 42 -3.658 4.411 -2.317 1.00 0.00 C ATOM 687 O THR A 42 -4.175 3.301 -2.125 1.00 0.00 O ATOM 688 CB THR A 42 -4.723 5.410 -4.402 1.00 0.00 C ATOM 689 OG1 THR A 42 -4.653 5.456 -5.819 1.00 0.00 O ATOM 690 CG2 THR A 42 -5.119 6.797 -3.890 1.00 0.00 C ATOM 0 H THR A 42 -3.645 3.029 -4.692 1.00 0.00 H new ATOM 0 HA THR A 42 -2.712 5.711 -3.783 1.00 0.00 H new ATOM 0 HB THR A 42 -5.486 4.690 -4.104 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.500 5.794 -6.178 1.00 0.00 H new ATOM 0 HG21 THR A 42 -6.041 7.115 -4.377 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.274 6.756 -2.812 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.325 7.509 -4.116 1.00 0.00 H new ATOM 698 N ASN A 43 -3.292 5.225 -1.322 1.00 0.00 N ATOM 699 CA ASN A 43 -3.669 5.039 0.075 1.00 0.00 C ATOM 700 C ASN A 43 -4.965 5.793 0.309 1.00 0.00 C ATOM 701 O ASN A 43 -5.000 7.024 0.243 1.00 0.00 O ATOM 702 CB ASN A 43 -2.603 5.576 1.036 1.00 0.00 C ATOM 703 CG ASN A 43 -2.931 5.265 2.506 1.00 0.00 C ATOM 704 OD1 ASN A 43 -4.005 4.758 2.836 1.00 0.00 O ATOM 705 ND2 ASN A 43 -2.026 5.551 3.426 1.00 0.00 N ATOM 0 H ASN A 43 -2.712 6.050 -1.474 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.779 3.972 0.268 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.636 5.141 0.782 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.511 6.654 0.907 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.217 5.352 4.408 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -1.137 5.971 3.154 1.00 0.00 H new ATOM 712 N LEU A 44 -6.032 5.061 0.612 1.00 0.00 N ATOM 713 CA LEU A 44 -7.345 5.658 0.812 1.00 0.00 C ATOM 714 C LEU A 44 -7.422 6.551 2.057 1.00 0.00 C ATOM 715 O LEU A 44 -8.437 7.226 2.236 1.00 0.00 O ATOM 716 CB LEU A 44 -8.415 4.561 0.863 1.00 0.00 C ATOM 717 CG LEU A 44 -8.492 3.657 -0.382 1.00 0.00 C ATOM 718 CD1 LEU A 44 -9.755 2.789 -0.309 1.00 0.00 C ATOM 719 CD2 LEU A 44 -8.516 4.431 -1.699 1.00 0.00 C ATOM 0 H LEU A 44 -6.011 4.047 0.725 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.530 6.312 -0.040 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.228 3.935 1.735 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -9.387 5.031 1.011 1.00 0.00 H new ATOM 0 HG LEU A 44 -7.586 3.051 -0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.809 2.150 -1.190 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.719 2.169 0.587 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.636 3.430 -0.272 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.571 3.730 -2.532 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.386 5.087 -1.719 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.609 5.028 -1.787 1.00 0.00 H new ATOM 731 N ARG A 45 -6.390 6.592 2.914 1.00 0.00 N ATOM 732 CA ARG A 45 -6.356 7.476 4.072 1.00 0.00 C ATOM 733 C ARG A 45 -6.458 8.927 3.617 1.00 0.00 C ATOM 734 O ARG A 45 -7.216 9.685 4.214 1.00 0.00 O ATOM 735 CB ARG A 45 -5.075 7.243 4.891 1.00 0.00 C ATOM 736 CG ARG A 45 -5.182 7.874 6.289 1.00 0.00 C ATOM 737 CD ARG A 45 -3.858 7.782 7.060 1.00 0.00 C ATOM 738 NE ARG A 45 -2.832 8.716 6.568 1.00 0.00 N ATOM 739 CZ ARG A 45 -2.759 10.041 6.763 1.00 0.00 C ATOM 740 NH1 ARG A 45 -3.630 10.676 7.542 1.00 0.00 N ATOM 741 NH2 ARG A 45 -1.807 10.737 6.160 1.00 0.00 N ATOM 0 H ARG A 45 -5.558 6.009 2.817 1.00 0.00 H new ATOM 0 HA ARG A 45 -7.208 7.254 4.715 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -4.891 6.173 4.986 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.221 7.667 4.363 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -5.475 8.920 6.194 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -5.967 7.373 6.855 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -4.045 7.982 8.115 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.475 6.764 6.991 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.084 8.305 6.010 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.374 10.155 8.006 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -3.554 11.684 7.675 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.137 10.265 5.553 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.744 11.745 6.303 1.00 0.00 H new ATOM 755 N THR A 46 -5.716 9.323 2.589 1.00 0.00 N ATOM 756 CA THR A 46 -5.571 10.732 2.238 1.00 0.00 C ATOM 757 C THR A 46 -5.644 10.983 0.738 1.00 0.00 C ATOM 758 O THR A 46 -5.671 12.149 0.352 1.00 0.00 O ATOM 759 CB THR A 46 -4.277 11.285 2.865 1.00 0.00 C ATOM 760 OG1 THR A 46 -3.232 10.333 2.839 1.00 0.00 O ATOM 761 CG2 THR A 46 -4.533 11.646 4.326 1.00 0.00 C ATOM 0 H THR A 46 -5.203 8.685 1.981 1.00 0.00 H new ATOM 0 HA THR A 46 -6.421 11.274 2.652 1.00 0.00 H new ATOM 0 HB THR A 46 -3.983 12.158 2.282 1.00 0.00 H new ATOM 0 HG1 THR A 46 -2.644 10.471 3.611 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.618 12.037 4.770 1.00 0.00 H new ATOM 0 HG22 THR A 46 -5.316 12.403 4.382 1.00 0.00 H new ATOM 0 HG23 THR A 46 -4.849 10.756 4.871 1.00 0.00 H new ATOM 769 N ASP A 47 -5.755 9.933 -0.085 1.00 0.00 N ATOM 770 CA ASP A 47 -5.701 9.969 -1.553 1.00 0.00 C ATOM 771 C ASP A 47 -4.271 10.155 -2.070 1.00 0.00 C ATOM 772 O ASP A 47 -4.049 10.372 -3.260 1.00 0.00 O ATOM 773 CB ASP A 47 -6.665 11.023 -2.129 1.00 0.00 C ATOM 774 CG ASP A 47 -7.073 10.710 -3.559 1.00 0.00 C ATOM 775 OD1 ASP A 47 -7.863 9.752 -3.738 1.00 0.00 O ATOM 776 OD2 ASP A 47 -6.726 11.485 -4.476 1.00 0.00 O ATOM 0 H ASP A 47 -5.892 8.987 0.272 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.038 8.996 -1.911 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.556 11.078 -1.503 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.190 12.004 -2.095 1.00 0.00 H new ATOM 781 N GLU A 48 -3.283 10.029 -1.183 1.00 0.00 N ATOM 782 CA GLU A 48 -1.875 9.953 -1.540 1.00 0.00 C ATOM 783 C GLU A 48 -1.640 8.723 -2.422 1.00 0.00 C ATOM 784 O GLU A 48 -2.305 7.693 -2.271 1.00 0.00 O ATOM 785 CB GLU A 48 -1.040 9.845 -0.260 1.00 0.00 C ATOM 786 CG GLU A 48 -0.946 11.172 0.499 1.00 0.00 C ATOM 787 CD GLU A 48 -0.398 10.986 1.914 1.00 0.00 C ATOM 788 OE1 GLU A 48 0.483 10.119 2.128 1.00 0.00 O ATOM 789 OE2 GLU A 48 -0.892 11.697 2.820 1.00 0.00 O ATOM 0 H GLU A 48 -3.448 9.976 -0.178 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.582 10.847 -2.090 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.478 9.089 0.392 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -0.036 9.505 -0.514 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.303 11.859 -0.051 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.933 11.631 0.550 1.00 0.00 H new ATOM 796 N GLN A 49 -0.663 8.803 -3.320 1.00 0.00 N ATOM 797 CA GLN A 49 -0.371 7.793 -4.322 1.00 0.00 C ATOM 798 C GLN A 49 1.125 7.541 -4.326 1.00 0.00 C ATOM 799 O GLN A 49 1.920 8.483 -4.260 1.00 0.00 O ATOM 800 CB GLN A 49 -0.776 8.303 -5.712 1.00 0.00 C ATOM 801 CG GLN A 49 -2.279 8.570 -5.884 1.00 0.00 C ATOM 802 CD GLN A 49 -2.565 9.515 -7.055 1.00 0.00 C ATOM 803 OE1 GLN A 49 -1.918 10.544 -7.224 1.00 0.00 O ATOM 804 NE2 GLN A 49 -3.478 9.168 -7.946 1.00 0.00 N ATOM 0 H GLN A 49 -0.032 9.603 -3.369 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.922 6.882 -4.091 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.231 9.224 -5.919 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.463 7.572 -6.458 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.799 7.626 -6.045 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.678 9.000 -4.965 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.021 8.315 -7.814 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.640 9.754 -8.765 1.00 0.00 H new ATOM 813 N GLY A 50 1.506 6.277 -4.445 1.00 0.00 N ATOM 814 CA GLY A 50 2.901 5.896 -4.397 1.00 0.00 C ATOM 815 C GLY A 50 3.070 4.425 -4.078 1.00 0.00 C ATOM 816 O GLY A 50 2.112 3.650 -4.105 1.00 0.00 O ATOM 0 H GLY A 50 0.861 5.498 -4.576 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.372 6.117 -5.355 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.415 6.493 -3.644 1.00 0.00 H new ATOM 820 N LEU A 51 4.315 4.045 -3.827 1.00 0.00 N ATOM 821 CA LEU A 51 4.755 2.679 -3.589 1.00 0.00 C ATOM 822 C LEU A 51 4.475 2.240 -2.151 1.00 0.00 C ATOM 823 O LEU A 51 4.596 3.055 -1.233 1.00 0.00 O ATOM 824 CB LEU A 51 6.265 2.604 -3.877 1.00 0.00 C ATOM 825 CG LEU A 51 6.638 2.864 -5.344 1.00 0.00 C ATOM 826 CD1 LEU A 51 8.157 2.861 -5.532 1.00 0.00 C ATOM 827 CD2 LEU A 51 6.032 1.802 -6.260 1.00 0.00 C ATOM 0 H LEU A 51 5.083 4.715 -3.782 1.00 0.00 H new ATOM 0 HA LEU A 51 4.203 2.007 -4.246 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.780 3.330 -3.248 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.630 1.618 -3.590 1.00 0.00 H new ATOM 0 HG LEU A 51 6.239 3.844 -5.607 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.394 3.047 -6.579 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.602 3.642 -4.915 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.558 1.892 -5.236 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.312 2.010 -7.293 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.405 0.819 -5.974 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.946 1.819 -6.168 1.00 0.00 H new ATOM 839 N ILE A 52 4.165 0.948 -1.982 1.00 0.00 N ATOM 840 CA ILE A 52 4.130 0.176 -0.736 1.00 0.00 C ATOM 841 C ILE A 52 4.627 -1.258 -1.034 1.00 0.00 C ATOM 842 O ILE A 52 4.686 -1.653 -2.204 1.00 0.00 O ATOM 843 CB ILE A 52 2.711 0.162 -0.119 1.00 0.00 C ATOM 844 CG1 ILE A 52 1.712 -0.651 -0.970 1.00 0.00 C ATOM 845 CG2 ILE A 52 2.155 1.576 0.117 1.00 0.00 C ATOM 846 CD1 ILE A 52 1.338 -1.987 -0.323 1.00 0.00 C ATOM 0 H ILE A 52 3.911 0.368 -2.782 1.00 0.00 H new ATOM 0 HA ILE A 52 4.784 0.644 -0.000 1.00 0.00 H new ATOM 0 HB ILE A 52 2.822 -0.327 0.849 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.809 -0.061 -1.125 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.145 -0.836 -1.953 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.157 1.507 0.551 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.811 2.116 0.800 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.102 2.109 -0.832 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.633 -2.517 -0.964 1.00 0.00 H new ATOM 0 HD12 ILE A 52 2.235 -2.592 -0.192 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.879 -1.805 0.649 1.00 0.00 H new ATOM 858 N VAL A 53 4.937 -2.045 0.000 1.00 0.00 N ATOM 859 CA VAL A 53 5.652 -3.320 -0.107 1.00 0.00 C ATOM 860 C VAL A 53 4.740 -4.496 0.283 1.00 0.00 C ATOM 861 O VAL A 53 3.949 -4.386 1.226 1.00 0.00 O ATOM 862 CB VAL A 53 6.941 -3.205 0.741 1.00 0.00 C ATOM 863 CG1 VAL A 53 6.672 -3.002 2.246 1.00 0.00 C ATOM 864 CG2 VAL A 53 7.890 -4.390 0.532 1.00 0.00 C ATOM 0 H VAL A 53 4.691 -1.806 0.961 1.00 0.00 H new ATOM 0 HA VAL A 53 5.943 -3.532 -1.136 1.00 0.00 H new ATOM 0 HB VAL A 53 7.430 -2.303 0.374 1.00 0.00 H new ATOM 0 HG11 VAL A 53 7.620 -2.930 2.779 1.00 0.00 H new ATOM 0 HG12 VAL A 53 6.102 -2.085 2.393 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.103 -3.848 2.631 1.00 0.00 H new ATOM 0 HG21 VAL A 53 8.778 -4.259 1.150 1.00 0.00 H new ATOM 0 HG22 VAL A 53 7.385 -5.314 0.813 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.183 -4.441 -0.517 1.00 0.00 H new ATOM 874 N GLU A 54 4.872 -5.643 -0.395 1.00 0.00 N ATOM 875 CA GLU A 54 4.037 -6.831 -0.183 1.00 0.00 C ATOM 876 C GLU A 54 4.386 -7.590 1.111 1.00 0.00 C ATOM 877 O GLU A 54 3.661 -8.484 1.554 1.00 0.00 O ATOM 878 CB GLU A 54 4.047 -7.736 -1.427 1.00 0.00 C ATOM 879 CG GLU A 54 5.319 -8.558 -1.686 1.00 0.00 C ATOM 880 CD GLU A 54 5.239 -9.255 -3.052 1.00 0.00 C ATOM 881 OE1 GLU A 54 5.121 -8.552 -4.081 1.00 0.00 O ATOM 882 OE2 GLU A 54 5.272 -10.509 -3.115 1.00 0.00 O ATOM 0 H GLU A 54 5.577 -5.773 -1.121 1.00 0.00 H new ATOM 0 HA GLU A 54 3.014 -6.485 -0.039 1.00 0.00 H new ATOM 0 HB2 GLU A 54 3.208 -8.427 -1.349 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.865 -7.111 -2.301 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.193 -7.907 -1.654 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.446 -9.301 -0.899 1.00 0.00 H new ATOM 889 N ASP A 55 5.480 -7.199 1.764 1.00 0.00 N ATOM 890 CA ASP A 55 5.963 -7.760 3.024 1.00 0.00 C ATOM 891 C ASP A 55 4.941 -7.608 4.156 1.00 0.00 C ATOM 892 O ASP A 55 4.895 -8.435 5.066 1.00 0.00 O ATOM 893 CB ASP A 55 7.291 -7.065 3.377 1.00 0.00 C ATOM 894 CG ASP A 55 7.810 -7.309 4.798 1.00 0.00 C ATOM 895 OD1 ASP A 55 7.916 -8.466 5.264 1.00 0.00 O ATOM 896 OD2 ASP A 55 8.211 -6.323 5.452 1.00 0.00 O ATOM 0 H ASP A 55 6.079 -6.451 1.414 1.00 0.00 H new ATOM 0 HA ASP A 55 6.118 -8.832 2.903 1.00 0.00 H new ATOM 0 HB2 ASP A 55 8.052 -7.395 2.670 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.168 -5.991 3.234 1.00 0.00 H new ATOM 901 N LEU A 56 4.083 -6.583 4.097 1.00 0.00 N ATOM 902 CA LEU A 56 3.336 -6.091 5.255 1.00 0.00 C ATOM 903 C LEU A 56 1.825 -6.045 5.025 1.00 0.00 C ATOM 904 O LEU A 56 1.127 -5.380 5.805 1.00 0.00 O ATOM 905 CB LEU A 56 3.878 -4.704 5.651 1.00 0.00 C ATOM 906 CG LEU A 56 5.363 -4.671 6.042 1.00 0.00 C ATOM 907 CD1 LEU A 56 5.733 -3.245 6.439 1.00 0.00 C ATOM 908 CD2 LEU A 56 5.692 -5.604 7.213 1.00 0.00 C ATOM 0 H LEU A 56 3.888 -6.070 3.237 1.00 0.00 H new ATOM 0 HA LEU A 56 3.486 -6.798 6.071 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.723 -4.019 4.817 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.290 -4.327 6.487 1.00 0.00 H new ATOM 0 HG LEU A 56 5.935 -5.012 5.179 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.786 -3.207 6.719 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.557 -2.576 5.597 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.121 -2.932 7.285 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.755 -5.538 7.444 1.00 0.00 H new ATOM 0 HD22 LEU A 56 5.112 -5.309 8.087 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.443 -6.630 6.942 1.00 0.00 H new ATOM 920 N VAL A 57 1.308 -6.707 3.986 1.00 0.00 N ATOM 921 CA VAL A 57 -0.095 -6.597 3.584 1.00 0.00 C ATOM 922 C VAL A 57 -0.813 -7.953 3.571 1.00 0.00 C ATOM 923 O VAL A 57 -0.173 -9.005 3.580 1.00 0.00 O ATOM 924 CB VAL A 57 -0.210 -5.858 2.238 1.00 0.00 C ATOM 925 CG1 VAL A 57 0.343 -4.428 2.322 1.00 0.00 C ATOM 926 CG2 VAL A 57 0.492 -6.621 1.113 1.00 0.00 C ATOM 0 H VAL A 57 1.854 -7.337 3.398 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.611 -6.003 4.338 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.274 -5.802 2.008 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.243 -3.942 1.352 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.216 -3.865 3.069 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.395 -4.461 2.605 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.389 -6.068 0.179 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.549 -6.733 1.354 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.039 -7.606 1.003 1.00 0.00 H new ATOM 936 N GLU A 58 -2.147 -7.918 3.541 1.00 0.00 N ATOM 937 CA GLU A 58 -3.059 -9.047 3.442 1.00 0.00 C ATOM 938 C GLU A 58 -3.917 -8.906 2.187 1.00 0.00 C ATOM 939 O GLU A 58 -4.344 -7.805 1.809 1.00 0.00 O ATOM 940 CB GLU A 58 -3.897 -9.214 4.731 1.00 0.00 C ATOM 941 CG GLU A 58 -4.920 -8.091 4.986 1.00 0.00 C ATOM 942 CD GLU A 58 -5.745 -8.266 6.267 1.00 0.00 C ATOM 943 OE1 GLU A 58 -6.559 -9.211 6.365 1.00 0.00 O ATOM 944 OE2 GLU A 58 -5.671 -7.402 7.175 1.00 0.00 O ATOM 0 H GLU A 58 -2.650 -7.032 3.589 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.482 -9.967 3.346 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.427 -10.165 4.682 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.220 -9.270 5.583 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.392 -7.139 5.036 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.599 -8.035 4.135 1.00 0.00 H new ATOM 951 N GLU A 59 -4.178 -10.052 1.562 1.00 0.00 N ATOM 952 CA GLU A 59 -5.112 -10.215 0.469 1.00 0.00 C ATOM 953 C GLU A 59 -6.517 -10.103 1.040 1.00 0.00 C ATOM 954 O GLU A 59 -7.055 -11.063 1.596 1.00 0.00 O ATOM 955 CB GLU A 59 -4.885 -11.571 -0.219 1.00 0.00 C ATOM 956 CG GLU A 59 -3.862 -11.429 -1.344 1.00 0.00 C ATOM 957 CD GLU A 59 -4.542 -10.984 -2.642 1.00 0.00 C ATOM 958 OE1 GLU A 59 -4.788 -9.767 -2.819 1.00 0.00 O ATOM 959 OE2 GLU A 59 -4.906 -11.872 -3.454 1.00 0.00 O ATOM 0 H GLU A 59 -3.720 -10.926 1.821 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.967 -9.444 -0.288 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -4.535 -12.302 0.510 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -5.827 -11.946 -0.620 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -3.100 -10.703 -1.060 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -3.353 -12.380 -1.502 1.00 0.00 H new ATOM 966 N VAL A 60 -7.068 -8.894 1.016 1.00 0.00 N ATOM 967 CA VAL A 60 -8.258 -8.592 1.786 1.00 0.00 C ATOM 968 C VAL A 60 -9.517 -9.026 1.050 1.00 0.00 C ATOM 969 O VAL A 60 -9.909 -8.461 0.023 1.00 0.00 O ATOM 970 CB VAL A 60 -8.229 -7.140 2.251 1.00 0.00 C ATOM 971 CG1 VAL A 60 -8.085 -6.091 1.137 1.00 0.00 C ATOM 972 CG2 VAL A 60 -9.423 -6.790 3.133 1.00 0.00 C ATOM 0 H VAL A 60 -6.706 -8.112 0.471 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.274 -9.183 2.702 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.311 -7.088 2.836 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -8.075 -5.093 1.576 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -7.153 -6.259 0.597 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.924 -6.176 0.447 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -9.356 -5.746 3.438 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -10.346 -6.947 2.575 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -9.421 -7.427 4.017 1.00 0.00 H new