USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 483 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 14 LYS NZ :NH3+ 169:sc= 0.457 (180deg=-0.0147) USER MOD Set 1.2: A 55 TYR OH : rot -168:sc= 0.34 USER MOD Single : A 1 GLY N :NH3+ -105:sc= 0.107 (180deg=0) USER MOD Single : A 3 MET CE :methyl -147:sc= -0.109 (180deg=-1.87) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 72:sc= 0.405 USER MOD Single : A 12 MET CE :methyl -121:sc= -0.0652 (180deg=-1) USER MOD Single : A 16 ASN : amide:sc= -3.37! C(o=-3.4!,f=-6.9!) USER MOD Single : A 17 GLN : amide:sc= -0.912 X(o=-0.91,f=-0.5) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -79:sc= 1.18 USER MOD Single : A 23 SER OG : rot -170:sc= -0.245 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -1.09 USER MOD Single : A 33 THR OG1 : rot -101:sc= 0.00674 USER MOD Single : A 38 TYR OH : rot 30:sc=-0.00349 USER MOD Single : A 40 MET CE :methyl 159:sc= -0.224 (180deg=-0.82) USER MOD Single : A 48 LYS NZ :NH3+ -120:sc= -0.125 (180deg=-3.14!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 MET CE :methyl 144:sc= -0.484 (180deg=-4.78!) USER MOD Single : A 54 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00876) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.665 -7.931 6.688 1.00 0.00 N ATOM 2 CA GLY A 1 -11.960 -6.493 6.885 1.00 0.00 C ATOM 3 C GLY A 1 -10.709 -5.649 6.774 1.00 0.00 C ATOM 4 O GLY A 1 -9.596 -6.177 6.772 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.989 -8.226 5.745 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.640 -8.089 6.767 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.158 -8.489 7.414 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.688 -6.165 6.143 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.414 -6.345 7.865 1.00 0.00 H new ATOM 10 N ALA A 2 -10.878 -4.340 6.698 1.00 0.00 N ATOM 11 CA ALA A 2 -9.748 -3.438 6.557 1.00 0.00 C ATOM 12 C ALA A 2 -9.245 -2.985 7.924 1.00 0.00 C ATOM 13 O ALA A 2 -9.241 -1.795 8.239 1.00 0.00 O ATOM 14 CB ALA A 2 -10.133 -2.242 5.699 1.00 0.00 C ATOM 0 H ALA A 2 -11.787 -3.878 6.732 1.00 0.00 H new ATOM 0 HA ALA A 2 -8.938 -3.972 6.061 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -9.277 -1.574 5.601 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -10.439 -2.586 4.711 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -10.959 -1.708 6.169 1.00 0.00 H new ATOM 20 N MET A 3 -8.837 -3.944 8.744 1.00 0.00 N ATOM 21 CA MET A 3 -8.304 -3.637 10.063 1.00 0.00 C ATOM 22 C MET A 3 -6.826 -3.991 10.135 1.00 0.00 C ATOM 23 O MET A 3 -5.965 -3.125 9.958 1.00 0.00 O ATOM 24 CB MET A 3 -9.077 -4.386 11.151 1.00 0.00 C ATOM 25 CG MET A 3 -10.543 -4.002 11.244 1.00 0.00 C ATOM 26 SD MET A 3 -11.415 -4.916 12.533 1.00 0.00 S ATOM 27 CE MET A 3 -11.243 -6.599 11.940 1.00 0.00 C ATOM 0 H MET A 3 -8.865 -4.939 8.519 1.00 0.00 H new ATOM 0 HA MET A 3 -8.419 -2.566 10.233 1.00 0.00 H new ATOM 0 HB2 MET A 3 -9.004 -5.457 10.962 1.00 0.00 H new ATOM 0 HB3 MET A 3 -8.601 -4.199 12.114 1.00 0.00 H new ATOM 0 HG2 MET A 3 -10.624 -2.933 11.443 1.00 0.00 H new ATOM 0 HG3 MET A 3 -11.025 -4.185 10.284 1.00 0.00 H new ATOM 0 HE1 MET A 3 -12.127 -7.174 12.216 1.00 0.00 H new ATOM 0 HE2 MET A 3 -11.138 -6.594 10.855 1.00 0.00 H new ATOM 0 HE3 MET A 3 -10.359 -7.054 12.388 1.00 0.00 H new ATOM 37 N GLU A 4 -6.538 -5.272 10.355 1.00 0.00 N ATOM 38 CA GLU A 4 -5.167 -5.749 10.480 1.00 0.00 C ATOM 39 C GLU A 4 -4.393 -5.488 9.198 1.00 0.00 C ATOM 40 O GLU A 4 -3.268 -4.984 9.216 1.00 0.00 O ATOM 41 CB GLU A 4 -5.165 -7.232 10.771 1.00 0.00 C ATOM 42 CG GLU A 4 -6.113 -7.607 11.880 1.00 0.00 C ATOM 43 CD GLU A 4 -7.384 -8.237 11.352 1.00 0.00 C ATOM 44 OE1 GLU A 4 -8.286 -7.485 10.927 1.00 0.00 O ATOM 45 OE2 GLU A 4 -7.473 -9.482 11.333 1.00 0.00 O ATOM 0 H GLU A 4 -7.244 -6.002 10.451 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.688 -5.213 11.299 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.437 -7.776 9.866 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.156 -7.544 11.040 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.619 -8.302 12.559 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.363 -6.718 12.459 1.00 0.00 H new ATOM 52 N ALA A 5 -5.034 -5.833 8.089 1.00 0.00 N ATOM 53 CA ALA A 5 -4.456 -5.676 6.769 1.00 0.00 C ATOM 54 C ALA A 5 -4.107 -4.223 6.480 1.00 0.00 C ATOM 55 O ALA A 5 -3.010 -3.925 6.019 1.00 0.00 O ATOM 56 CB ALA A 5 -5.423 -6.203 5.728 1.00 0.00 C ATOM 0 H ALA A 5 -5.973 -6.231 8.084 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.529 -6.248 6.730 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.989 -6.085 4.735 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.619 -7.259 5.915 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.358 -5.645 5.784 1.00 0.00 H new ATOM 62 N GLU A 6 -5.046 -3.324 6.763 1.00 0.00 N ATOM 63 CA GLU A 6 -4.854 -1.902 6.496 1.00 0.00 C ATOM 64 C GLU A 6 -3.708 -1.345 7.324 1.00 0.00 C ATOM 65 O GLU A 6 -2.847 -0.632 6.814 1.00 0.00 O ATOM 66 CB GLU A 6 -6.122 -1.125 6.820 1.00 0.00 C ATOM 67 CG GLU A 6 -6.051 0.331 6.410 1.00 0.00 C ATOM 68 CD GLU A 6 -7.257 1.130 6.853 1.00 0.00 C ATOM 69 OE1 GLU A 6 -8.268 1.155 6.122 1.00 0.00 O ATOM 70 OE2 GLU A 6 -7.188 1.765 7.926 1.00 0.00 O ATOM 0 H GLU A 6 -5.949 -3.556 7.178 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.617 -1.793 5.438 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.967 -1.596 6.318 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.313 -1.185 7.891 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.151 0.778 6.832 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.959 0.393 5.326 1.00 0.00 H new ATOM 77 N LYS A 7 -3.721 -1.674 8.608 1.00 0.00 N ATOM 78 CA LYS A 7 -2.699 -1.215 9.543 1.00 0.00 C ATOM 79 C LYS A 7 -1.297 -1.527 9.021 1.00 0.00 C ATOM 80 O LYS A 7 -0.456 -0.635 8.899 1.00 0.00 O ATOM 81 CB LYS A 7 -2.907 -1.865 10.903 1.00 0.00 C ATOM 82 CG LYS A 7 -2.008 -1.298 11.984 1.00 0.00 C ATOM 83 CD LYS A 7 -2.335 -1.887 13.343 1.00 0.00 C ATOM 84 CE LYS A 7 -3.813 -1.740 13.659 1.00 0.00 C ATOM 85 NZ LYS A 7 -4.117 -2.069 15.074 1.00 0.00 N ATOM 0 H LYS A 7 -4.437 -2.264 9.032 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.791 -0.134 9.644 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.947 -1.739 11.203 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.728 -2.937 10.817 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.966 -1.504 11.738 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.119 -0.214 12.020 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.059 -2.941 13.362 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.744 -1.388 14.111 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.128 -0.718 13.449 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.390 -2.392 13.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.136 -1.955 15.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.841 -3.053 15.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.587 -1.430 15.701 1.00 0.00 H new ATOM 99 N GLU A 8 -1.061 -2.794 8.698 1.00 0.00 N ATOM 100 CA GLU A 8 0.229 -3.218 8.162 1.00 0.00 C ATOM 101 C GLU A 8 0.498 -2.585 6.808 1.00 0.00 C ATOM 102 O GLU A 8 1.632 -2.220 6.497 1.00 0.00 O ATOM 103 CB GLU A 8 0.289 -4.739 8.043 1.00 0.00 C ATOM 104 CG GLU A 8 0.593 -5.431 9.358 1.00 0.00 C ATOM 105 CD GLU A 8 1.983 -5.104 9.867 1.00 0.00 C ATOM 106 OE1 GLU A 8 2.966 -5.653 9.322 1.00 0.00 O ATOM 107 OE2 GLU A 8 2.105 -4.290 10.806 1.00 0.00 O ATOM 0 H GLU A 8 -1.744 -3.545 8.797 1.00 0.00 H new ATOM 0 HA GLU A 8 0.999 -2.884 8.857 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.664 -5.105 7.660 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.052 -5.010 7.313 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.145 -5.133 10.103 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.499 -6.509 9.230 1.00 0.00 H new ATOM 114 N PHE A 9 -0.558 -2.441 6.022 1.00 0.00 N ATOM 115 CA PHE A 9 -0.463 -1.858 4.689 1.00 0.00 C ATOM 116 C PHE A 9 0.042 -0.416 4.773 1.00 0.00 C ATOM 117 O PHE A 9 0.841 0.018 3.952 1.00 0.00 O ATOM 118 CB PHE A 9 -1.838 -1.915 4.009 1.00 0.00 C ATOM 119 CG PHE A 9 -1.810 -1.726 2.518 1.00 0.00 C ATOM 120 CD1 PHE A 9 -1.831 -0.462 1.961 1.00 0.00 C ATOM 121 CD2 PHE A 9 -1.788 -2.823 1.674 1.00 0.00 C ATOM 122 CE1 PHE A 9 -1.836 -0.293 0.590 1.00 0.00 C ATOM 123 CE2 PHE A 9 -1.785 -2.660 0.303 1.00 0.00 C ATOM 124 CZ PHE A 9 -1.812 -1.391 -0.241 1.00 0.00 C ATOM 0 H PHE A 9 -1.502 -2.723 6.287 1.00 0.00 H new ATOM 0 HA PHE A 9 0.250 -2.429 4.094 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.298 -2.878 4.231 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.477 -1.148 4.447 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.844 0.405 2.605 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.773 -3.818 2.093 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.859 0.701 0.169 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.762 -3.525 -0.344 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.814 -1.260 -1.313 1.00 0.00 H new ATOM 134 N ILE A 10 -0.390 0.318 5.789 1.00 0.00 N ATOM 135 CA ILE A 10 0.089 1.682 5.983 1.00 0.00 C ATOM 136 C ILE A 10 1.559 1.673 6.386 1.00 0.00 C ATOM 137 O ILE A 10 2.354 2.481 5.909 1.00 0.00 O ATOM 138 CB ILE A 10 -0.724 2.406 7.077 1.00 0.00 C ATOM 139 CG1 ILE A 10 -2.181 2.566 6.650 1.00 0.00 C ATOM 140 CG2 ILE A 10 -0.116 3.767 7.398 1.00 0.00 C ATOM 141 CD1 ILE A 10 -2.386 3.583 5.546 1.00 0.00 C ATOM 0 H ILE A 10 -1.063 -0.002 6.485 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.034 2.212 5.039 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.691 1.794 7.978 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.560 1.600 6.317 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.774 2.859 7.516 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.708 4.256 8.172 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.906 3.634 7.752 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.111 4.384 6.500 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.446 3.641 5.297 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.038 4.560 5.882 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.822 3.281 4.664 1.00 0.00 H new ATOM 153 N THR A 11 1.926 0.711 7.212 1.00 0.00 N ATOM 154 CA THR A 11 3.287 0.623 7.720 1.00 0.00 C ATOM 155 C THR A 11 4.274 0.233 6.619 1.00 0.00 C ATOM 156 O THR A 11 5.360 0.807 6.510 1.00 0.00 O ATOM 157 CB THR A 11 3.372 -0.382 8.883 1.00 0.00 C ATOM 158 OG1 THR A 11 2.363 -0.078 9.853 1.00 0.00 O ATOM 159 CG2 THR A 11 4.741 -0.336 9.546 1.00 0.00 C ATOM 0 H THR A 11 1.302 -0.023 7.547 1.00 0.00 H new ATOM 0 HA THR A 11 3.561 1.612 8.086 1.00 0.00 H new ATOM 0 HB THR A 11 3.215 -1.384 8.483 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.483 -0.324 9.498 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.773 -1.056 10.364 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.509 -0.585 8.813 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.923 0.665 9.936 1.00 0.00 H new ATOM 167 N MET A 12 3.873 -0.710 5.783 1.00 0.00 N ATOM 168 CA MET A 12 4.707 -1.184 4.696 1.00 0.00 C ATOM 169 C MET A 12 4.846 -0.095 3.658 1.00 0.00 C ATOM 170 O MET A 12 5.838 -0.028 2.944 1.00 0.00 O ATOM 171 CB MET A 12 4.113 -2.448 4.063 1.00 0.00 C ATOM 172 CG MET A 12 2.688 -2.274 3.585 1.00 0.00 C ATOM 173 SD MET A 12 1.952 -3.787 2.950 1.00 0.00 S ATOM 174 CE MET A 12 2.854 -3.961 1.419 1.00 0.00 C ATOM 0 H MET A 12 2.962 -1.166 5.840 1.00 0.00 H new ATOM 0 HA MET A 12 5.691 -1.436 5.092 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.736 -2.749 3.221 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.147 -3.259 4.791 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.080 -1.902 4.410 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.666 -1.514 2.804 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.154 -3.966 0.583 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.547 -3.127 1.308 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.412 -4.897 1.430 1.00 0.00 H new ATOM 184 N LEU A 13 3.849 0.775 3.595 1.00 0.00 N ATOM 185 CA LEU A 13 3.881 1.871 2.656 1.00 0.00 C ATOM 186 C LEU A 13 4.955 2.883 3.056 1.00 0.00 C ATOM 187 O LEU A 13 5.667 3.413 2.204 1.00 0.00 O ATOM 188 CB LEU A 13 2.503 2.537 2.545 1.00 0.00 C ATOM 189 CG LEU A 13 1.614 2.057 1.384 1.00 0.00 C ATOM 190 CD1 LEU A 13 1.996 2.760 0.095 1.00 0.00 C ATOM 191 CD2 LEU A 13 1.716 0.550 1.190 1.00 0.00 C ATOM 0 H LEU A 13 3.015 0.739 4.182 1.00 0.00 H new ATOM 0 HA LEU A 13 4.136 1.477 1.672 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.966 2.374 3.479 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.648 3.613 2.445 1.00 0.00 H new ATOM 0 HG LEU A 13 0.584 2.303 1.640 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.357 2.408 -0.715 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.869 3.836 0.216 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.037 2.542 -0.144 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.076 0.246 0.362 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.749 0.281 0.968 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.397 0.043 2.101 1.00 0.00 H new ATOM 203 N LYS A 14 5.100 3.115 4.359 1.00 0.00 N ATOM 204 CA LYS A 14 6.169 3.977 4.862 1.00 0.00 C ATOM 205 C LYS A 14 7.524 3.294 4.708 1.00 0.00 C ATOM 206 O LYS A 14 8.507 3.917 4.303 1.00 0.00 O ATOM 207 CB LYS A 14 5.951 4.339 6.336 1.00 0.00 C ATOM 208 CG LYS A 14 5.062 5.520 6.569 1.00 0.00 C ATOM 209 CD LYS A 14 3.636 5.052 6.622 1.00 0.00 C ATOM 210 CE LYS A 14 2.730 6.113 7.187 1.00 0.00 C ATOM 211 NZ LYS A 14 2.788 7.381 6.410 1.00 0.00 N ATOM 0 H LYS A 14 4.496 2.722 5.081 1.00 0.00 H new ATOM 0 HA LYS A 14 6.152 4.893 4.272 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.526 3.476 6.848 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.920 4.536 6.794 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.331 6.016 7.502 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.189 6.251 5.771 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.302 4.783 5.620 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.569 4.152 7.233 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.705 5.743 7.198 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.008 6.311 8.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.020 8.012 6.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.704 7.846 6.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.680 7.173 5.397 1.00 0.00 H new ATOM 225 N GLU A 15 7.560 2.006 5.023 1.00 0.00 N ATOM 226 CA GLU A 15 8.781 1.236 4.996 1.00 0.00 C ATOM 227 C GLU A 15 9.293 1.018 3.575 1.00 0.00 C ATOM 228 O GLU A 15 10.497 0.887 3.352 1.00 0.00 O ATOM 229 CB GLU A 15 8.530 -0.082 5.695 1.00 0.00 C ATOM 230 CG GLU A 15 8.391 0.064 7.189 1.00 0.00 C ATOM 231 CD GLU A 15 8.286 -1.263 7.894 1.00 0.00 C ATOM 232 OE1 GLU A 15 7.425 -2.080 7.518 1.00 0.00 O ATOM 233 OE2 GLU A 15 9.078 -1.510 8.820 1.00 0.00 O ATOM 0 H GLU A 15 6.738 1.471 5.304 1.00 0.00 H new ATOM 0 HA GLU A 15 9.562 1.791 5.516 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.623 -0.534 5.293 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.350 -0.766 5.476 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.250 0.611 7.578 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.506 0.660 7.411 1.00 0.00 H new ATOM 240 N ASN A 16 8.378 0.988 2.616 1.00 0.00 N ATOM 241 CA ASN A 16 8.749 0.884 1.209 1.00 0.00 C ATOM 242 C ASN A 16 9.033 2.268 0.639 1.00 0.00 C ATOM 243 O ASN A 16 9.207 2.431 -0.566 1.00 0.00 O ATOM 244 CB ASN A 16 7.651 0.187 0.393 1.00 0.00 C ATOM 245 CG ASN A 16 7.626 -1.325 0.585 1.00 0.00 C ATOM 246 OD1 ASN A 16 7.300 -2.070 -0.335 1.00 0.00 O ATOM 247 ND2 ASN A 16 7.956 -1.789 1.781 1.00 0.00 N ATOM 0 H ASN A 16 7.373 1.034 2.785 1.00 0.00 H new ATOM 0 HA ASN A 16 9.652 0.278 1.141 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.682 0.598 0.675 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.796 0.410 -0.664 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.944 -2.793 1.960 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.222 -1.142 2.523 1.00 0.00 H new ATOM 254 N GLN A 17 9.072 3.257 1.536 1.00 0.00 N ATOM 255 CA GLN A 17 9.425 4.627 1.194 1.00 0.00 C ATOM 256 C GLN A 17 8.486 5.233 0.155 1.00 0.00 C ATOM 257 O GLN A 17 8.898 6.050 -0.669 1.00 0.00 O ATOM 258 CB GLN A 17 10.868 4.674 0.736 1.00 0.00 C ATOM 259 CG GLN A 17 11.836 4.736 1.898 1.00 0.00 C ATOM 260 CD GLN A 17 11.727 6.031 2.675 1.00 0.00 C ATOM 261 OE1 GLN A 17 12.392 7.019 2.361 1.00 0.00 O ATOM 262 NE2 GLN A 17 10.885 6.040 3.696 1.00 0.00 N ATOM 0 H GLN A 17 8.857 3.123 2.524 1.00 0.00 H new ATOM 0 HA GLN A 17 9.312 5.240 2.088 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.084 3.793 0.132 1.00 0.00 H new ATOM 0 HB3 GLN A 17 11.016 5.544 0.096 1.00 0.00 H new ATOM 0 HG2 GLN A 17 11.648 3.897 2.568 1.00 0.00 H new ATOM 0 HG3 GLN A 17 12.854 4.624 1.525 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.352 5.201 3.925 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.769 6.886 4.254 1.00 0.00 H new ATOM 271 N VAL A 18 7.229 4.823 0.196 1.00 0.00 N ATOM 272 CA VAL A 18 6.229 5.318 -0.738 1.00 0.00 C ATOM 273 C VAL A 18 5.760 6.716 -0.345 1.00 0.00 C ATOM 274 O VAL A 18 5.622 7.028 0.841 1.00 0.00 O ATOM 275 CB VAL A 18 5.006 4.378 -0.793 1.00 0.00 C ATOM 276 CG1 VAL A 18 4.008 4.835 -1.850 1.00 0.00 C ATOM 277 CG2 VAL A 18 5.445 2.943 -1.042 1.00 0.00 C ATOM 0 H VAL A 18 6.875 4.145 0.870 1.00 0.00 H new ATOM 0 HA VAL A 18 6.698 5.356 -1.721 1.00 0.00 H new ATOM 0 HB VAL A 18 4.505 4.419 0.174 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.157 4.154 -1.866 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.663 5.841 -1.613 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.489 4.837 -2.828 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.569 2.295 -1.077 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.978 2.885 -1.991 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.103 2.619 -0.236 1.00 0.00 H new ATOM 287 N ASP A 19 5.537 7.557 -1.343 1.00 0.00 N ATOM 288 CA ASP A 19 4.933 8.865 -1.129 1.00 0.00 C ATOM 289 C ASP A 19 4.226 9.324 -2.396 1.00 0.00 C ATOM 290 O ASP A 19 3.906 8.507 -3.257 1.00 0.00 O ATOM 291 CB ASP A 19 5.965 9.914 -0.675 1.00 0.00 C ATOM 292 CG ASP A 19 7.056 10.200 -1.694 1.00 0.00 C ATOM 293 OD1 ASP A 19 6.783 10.913 -2.682 1.00 0.00 O ATOM 294 OD2 ASP A 19 8.198 9.748 -1.489 1.00 0.00 O ATOM 0 H ASP A 19 5.767 7.356 -2.316 1.00 0.00 H new ATOM 0 HA ASP A 19 4.204 8.765 -0.325 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.444 10.844 -0.447 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.429 9.573 0.251 1.00 0.00 H new ATOM 299 N SER A 20 3.994 10.621 -2.508 1.00 0.00 N ATOM 300 CA SER A 20 3.258 11.188 -3.631 1.00 0.00 C ATOM 301 C SER A 20 3.943 10.903 -4.976 1.00 0.00 C ATOM 302 O SER A 20 3.281 10.824 -6.014 1.00 0.00 O ATOM 303 CB SER A 20 3.095 12.683 -3.421 1.00 0.00 C ATOM 304 OG SER A 20 2.533 12.956 -2.143 1.00 0.00 O ATOM 0 H SER A 20 4.309 11.311 -1.826 1.00 0.00 H new ATOM 0 HA SER A 20 2.278 10.712 -3.670 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.064 13.175 -3.510 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.455 13.096 -4.200 1.00 0.00 H new ATOM 0 HG SER A 20 2.438 13.925 -2.027 1.00 0.00 H new ATOM 310 N THR A 21 5.262 10.724 -4.957 1.00 0.00 N ATOM 311 CA THR A 21 6.021 10.475 -6.180 1.00 0.00 C ATOM 312 C THR A 21 6.023 8.986 -6.549 1.00 0.00 C ATOM 313 O THR A 21 7.060 8.416 -6.900 1.00 0.00 O ATOM 314 CB THR A 21 7.472 10.987 -6.053 1.00 0.00 C ATOM 315 OG1 THR A 21 8.108 10.427 -4.892 1.00 0.00 O ATOM 316 CG2 THR A 21 7.501 12.506 -5.971 1.00 0.00 C ATOM 0 H THR A 21 5.827 10.747 -4.108 1.00 0.00 H new ATOM 0 HA THR A 21 5.525 11.026 -6.979 1.00 0.00 H new ATOM 0 HB THR A 21 8.018 10.671 -6.942 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.818 10.915 -4.093 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.533 12.846 -5.882 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.057 12.928 -6.873 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.934 12.834 -5.100 1.00 0.00 H new ATOM 324 N TRP A 22 4.847 8.372 -6.484 1.00 0.00 N ATOM 325 CA TRP A 22 4.679 6.946 -6.751 1.00 0.00 C ATOM 326 C TRP A 22 3.404 6.696 -7.552 1.00 0.00 C ATOM 327 O TRP A 22 2.419 7.418 -7.402 1.00 0.00 O ATOM 328 CB TRP A 22 4.582 6.178 -5.435 1.00 0.00 C ATOM 329 CG TRP A 22 5.880 5.673 -4.886 1.00 0.00 C ATOM 330 CD1 TRP A 22 6.982 6.395 -4.524 1.00 0.00 C ATOM 331 CD2 TRP A 22 6.184 4.312 -4.600 1.00 0.00 C ATOM 332 NE1 TRP A 22 7.955 5.550 -4.045 1.00 0.00 N ATOM 333 CE2 TRP A 22 7.481 4.262 -4.081 1.00 0.00 C ATOM 334 CE3 TRP A 22 5.473 3.127 -4.742 1.00 0.00 C ATOM 335 CZ2 TRP A 22 8.075 3.059 -3.704 1.00 0.00 C ATOM 336 CZ3 TRP A 22 6.056 1.949 -4.369 1.00 0.00 C ATOM 337 CH2 TRP A 22 7.339 1.919 -3.856 1.00 0.00 C ATOM 0 H TRP A 22 3.979 8.850 -6.244 1.00 0.00 H new ATOM 0 HA TRP A 22 5.542 6.605 -7.323 1.00 0.00 H new ATOM 0 HB2 TRP A 22 4.120 6.826 -4.690 1.00 0.00 H new ATOM 0 HB3 TRP A 22 3.913 5.329 -5.578 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.075 7.468 -4.602 1.00 0.00 H new ATOM 0 HE1 TRP A 22 8.878 5.834 -3.717 1.00 0.00 H new ATOM 0 HE3 TRP A 22 4.470 3.137 -5.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 9.079 3.030 -3.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 5.505 1.026 -4.477 1.00 0.00 H new ATOM 0 HH2 TRP A 22 7.770 0.971 -3.568 1.00 0.00 H new ATOM 348 N SER A 23 3.436 5.689 -8.412 1.00 0.00 N ATOM 349 CA SER A 23 2.239 5.211 -9.087 1.00 0.00 C ATOM 350 C SER A 23 1.812 3.894 -8.452 1.00 0.00 C ATOM 351 O SER A 23 2.563 3.315 -7.661 1.00 0.00 O ATOM 352 CB SER A 23 2.522 5.003 -10.576 1.00 0.00 C ATOM 353 OG SER A 23 3.501 3.996 -10.771 1.00 0.00 O ATOM 0 H SER A 23 4.286 5.183 -8.660 1.00 0.00 H new ATOM 0 HA SER A 23 1.442 5.948 -8.986 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.602 4.725 -11.089 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.864 5.938 -11.019 1.00 0.00 H new ATOM 0 HG SER A 23 3.780 3.989 -11.710 1.00 0.00 H new ATOM 359 N PHE A 24 0.627 3.397 -8.796 1.00 0.00 N ATOM 360 CA PHE A 24 0.178 2.126 -8.243 1.00 0.00 C ATOM 361 C PHE A 24 0.735 0.977 -9.088 1.00 0.00 C ATOM 362 O PHE A 24 0.428 -0.201 -8.879 1.00 0.00 O ATOM 363 CB PHE A 24 -1.350 2.142 -8.290 1.00 0.00 C ATOM 364 CG PHE A 24 -2.038 1.019 -7.578 1.00 0.00 C ATOM 365 CD1 PHE A 24 -2.148 1.023 -6.201 1.00 0.00 C ATOM 366 CD2 PHE A 24 -2.600 -0.027 -8.290 1.00 0.00 C ATOM 367 CE1 PHE A 24 -2.799 0.002 -5.546 1.00 0.00 C ATOM 368 CE2 PHE A 24 -3.258 -1.049 -7.641 1.00 0.00 C ATOM 369 CZ PHE A 24 -3.356 -1.035 -6.266 1.00 0.00 C ATOM 0 H PHE A 24 -0.026 3.844 -9.440 1.00 0.00 H new ATOM 0 HA PHE A 24 0.526 1.985 -7.220 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.697 3.083 -7.864 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.662 2.130 -9.334 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.719 1.835 -5.633 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.522 -0.042 -9.367 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.874 0.013 -4.469 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.695 -1.858 -8.207 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.868 -1.835 -5.753 1.00 0.00 H new ATOM 379 N SER A 25 1.717 1.333 -9.890 1.00 0.00 N ATOM 380 CA SER A 25 2.487 0.373 -10.649 1.00 0.00 C ATOM 381 C SER A 25 3.694 0.012 -9.823 1.00 0.00 C ATOM 382 O SER A 25 4.076 -1.149 -9.714 1.00 0.00 O ATOM 383 CB SER A 25 2.908 0.962 -12.001 1.00 0.00 C ATOM 384 OG SER A 25 3.617 0.017 -12.789 1.00 0.00 O ATOM 0 H SER A 25 2.004 2.301 -10.033 1.00 0.00 H new ATOM 0 HA SER A 25 1.891 -0.515 -10.859 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.024 1.297 -12.543 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.533 1.840 -11.837 1.00 0.00 H new ATOM 0 HG SER A 25 3.868 0.426 -13.643 1.00 0.00 H new ATOM 390 N ARG A 26 4.258 1.039 -9.202 1.00 0.00 N ATOM 391 CA ARG A 26 5.393 0.882 -8.320 1.00 0.00 C ATOM 392 C ARG A 26 4.982 0.080 -7.097 1.00 0.00 C ATOM 393 O ARG A 26 5.771 -0.665 -6.537 1.00 0.00 O ATOM 394 CB ARG A 26 5.909 2.249 -7.898 1.00 0.00 C ATOM 395 CG ARG A 26 7.370 2.272 -7.536 1.00 0.00 C ATOM 396 CD ARG A 26 7.846 3.700 -7.414 1.00 0.00 C ATOM 397 NE ARG A 26 9.267 3.840 -7.719 1.00 0.00 N ATOM 398 CZ ARG A 26 9.947 4.974 -7.584 1.00 0.00 C ATOM 399 NH1 ARG A 26 9.358 6.052 -7.071 1.00 0.00 N ATOM 400 NH2 ARG A 26 11.220 5.029 -7.961 1.00 0.00 N ATOM 0 H ARG A 26 3.937 2.002 -9.299 1.00 0.00 H new ATOM 0 HA ARG A 26 6.187 0.350 -8.844 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.736 2.957 -8.709 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.329 2.596 -7.043 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.529 1.745 -6.595 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.950 1.750 -8.296 1.00 0.00 H new ATOM 0 HD2 ARG A 26 7.268 4.332 -8.089 1.00 0.00 H new ATOM 0 HD3 ARG A 26 7.657 4.058 -6.402 1.00 0.00 H new ATOM 0 HE ARG A 26 9.768 3.018 -8.056 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.381 6.010 -6.780 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.883 6.920 -6.969 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.672 4.203 -8.352 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.745 5.898 -7.859 1.00 0.00 H new ATOM 414 N ILE A 27 3.735 0.246 -6.685 1.00 0.00 N ATOM 415 CA ILE A 27 3.187 -0.553 -5.603 1.00 0.00 C ATOM 416 C ILE A 27 3.159 -2.026 -5.998 1.00 0.00 C ATOM 417 O ILE A 27 3.721 -2.868 -5.307 1.00 0.00 O ATOM 418 CB ILE A 27 1.769 -0.080 -5.215 1.00 0.00 C ATOM 419 CG1 ILE A 27 1.855 1.283 -4.524 1.00 0.00 C ATOM 420 CG2 ILE A 27 1.073 -1.101 -4.321 1.00 0.00 C ATOM 421 CD1 ILE A 27 0.526 1.797 -4.022 1.00 0.00 C ATOM 0 H ILE A 27 3.086 0.925 -7.083 1.00 0.00 H new ATOM 0 HA ILE A 27 3.833 -0.427 -4.734 1.00 0.00 H new ATOM 0 HB ILE A 27 1.172 0.018 -6.122 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.547 1.211 -3.685 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.274 2.008 -5.222 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.077 -0.741 -4.064 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.990 -2.051 -4.849 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.654 -1.242 -3.410 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.668 2.767 -3.545 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.163 1.902 -4.860 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.113 1.093 -3.299 1.00 0.00 H new ATOM 433 N ILE A 28 2.536 -2.342 -7.130 1.00 0.00 N ATOM 434 CA ILE A 28 2.483 -3.732 -7.583 1.00 0.00 C ATOM 435 C ILE A 28 3.887 -4.297 -7.868 1.00 0.00 C ATOM 436 O ILE A 28 4.139 -5.485 -7.648 1.00 0.00 O ATOM 437 CB ILE A 28 1.591 -3.875 -8.839 1.00 0.00 C ATOM 438 CG1 ILE A 28 0.179 -3.364 -8.540 1.00 0.00 C ATOM 439 CG2 ILE A 28 1.533 -5.326 -9.302 1.00 0.00 C ATOM 440 CD1 ILE A 28 -0.758 -3.408 -9.729 1.00 0.00 C ATOM 0 H ILE A 28 2.069 -1.671 -7.741 1.00 0.00 H new ATOM 0 HA ILE A 28 2.044 -4.312 -6.771 1.00 0.00 H new ATOM 0 HB ILE A 28 2.027 -3.277 -9.639 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -0.248 -3.959 -7.732 1.00 0.00 H new ATOM 0 HG13 ILE A 28 0.244 -2.337 -8.180 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.900 -5.401 -10.186 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.538 -5.671 -9.545 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.119 -5.946 -8.506 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -1.737 -3.030 -9.435 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -0.356 -2.790 -10.532 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -0.856 -4.436 -10.077 1.00 0.00 H new ATOM 452 N SER A 29 4.805 -3.449 -8.329 1.00 0.00 N ATOM 453 CA SER A 29 6.127 -3.914 -8.749 1.00 0.00 C ATOM 454 C SER A 29 7.113 -4.015 -7.580 1.00 0.00 C ATOM 455 O SER A 29 7.919 -4.943 -7.523 1.00 0.00 O ATOM 456 CB SER A 29 6.695 -2.973 -9.817 1.00 0.00 C ATOM 457 OG SER A 29 6.967 -1.685 -9.286 1.00 0.00 O ATOM 0 H SER A 29 4.660 -2.444 -8.421 1.00 0.00 H new ATOM 0 HA SER A 29 5.999 -4.916 -9.158 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.610 -3.399 -10.228 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.986 -2.886 -10.640 1.00 0.00 H new ATOM 0 HG SER A 29 7.329 -1.110 -9.992 1.00 0.00 H new ATOM 463 N GLU A 30 7.044 -3.073 -6.648 1.00 0.00 N ATOM 464 CA GLU A 30 8.015 -3.010 -5.562 1.00 0.00 C ATOM 465 C GLU A 30 7.445 -3.580 -4.270 1.00 0.00 C ATOM 466 O GLU A 30 8.144 -4.248 -3.513 1.00 0.00 O ATOM 467 CB GLU A 30 8.426 -1.554 -5.316 1.00 0.00 C ATOM 468 CG GLU A 30 9.076 -0.873 -6.505 1.00 0.00 C ATOM 469 CD GLU A 30 10.478 -1.368 -6.770 1.00 0.00 C ATOM 470 OE1 GLU A 30 11.362 -1.135 -5.922 1.00 0.00 O ATOM 471 OE2 GLU A 30 10.703 -1.981 -7.835 1.00 0.00 O ATOM 0 H GLU A 30 6.330 -2.345 -6.621 1.00 0.00 H new ATOM 0 HA GLU A 30 8.879 -3.606 -5.857 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.543 -0.985 -5.026 1.00 0.00 H new ATOM 0 HB3 GLU A 30 9.117 -1.522 -4.473 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.464 -1.038 -7.392 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.102 0.203 -6.332 1.00 0.00 H new ATOM 478 N LEU A 31 6.159 -3.359 -4.045 1.00 0.00 N ATOM 479 CA LEU A 31 5.528 -3.751 -2.787 1.00 0.00 C ATOM 480 C LEU A 31 5.070 -5.191 -2.874 1.00 0.00 C ATOM 481 O LEU A 31 4.799 -5.838 -1.866 1.00 0.00 O ATOM 482 CB LEU A 31 4.340 -2.835 -2.452 1.00 0.00 C ATOM 483 CG LEU A 31 4.693 -1.426 -1.957 1.00 0.00 C ATOM 484 CD1 LEU A 31 5.704 -0.759 -2.855 1.00 0.00 C ATOM 485 CD2 LEU A 31 3.441 -0.574 -1.833 1.00 0.00 C ATOM 0 H LEU A 31 5.531 -2.912 -4.713 1.00 0.00 H new ATOM 0 HA LEU A 31 6.262 -3.652 -1.988 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.718 -2.740 -3.342 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.733 -3.324 -1.690 1.00 0.00 H new ATOM 0 HG LEU A 31 5.145 -1.526 -0.970 1.00 0.00 H new ATOM 0 HD11 LEU A 31 5.929 0.237 -2.473 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.617 -1.354 -2.879 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.297 -0.677 -3.863 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.712 0.421 -1.481 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.957 -0.495 -2.806 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.755 -1.036 -1.123 1.00 0.00 H new ATOM 497 N GLY A 32 5.004 -5.688 -4.098 1.00 0.00 N ATOM 498 CA GLY A 32 4.638 -7.065 -4.320 1.00 0.00 C ATOM 499 C GLY A 32 5.816 -8.006 -4.113 1.00 0.00 C ATOM 500 O GLY A 32 5.667 -9.223 -4.197 1.00 0.00 O ATOM 0 H GLY A 32 5.199 -5.156 -4.946 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.830 -7.340 -3.642 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.255 -7.180 -5.334 1.00 0.00 H new ATOM 504 N THR A 33 6.991 -7.441 -3.846 1.00 0.00 N ATOM 505 CA THR A 33 8.201 -8.237 -3.711 1.00 0.00 C ATOM 506 C THR A 33 8.968 -7.932 -2.427 1.00 0.00 C ATOM 507 O THR A 33 9.511 -8.845 -1.802 1.00 0.00 O ATOM 508 CB THR A 33 9.132 -8.031 -4.916 1.00 0.00 C ATOM 509 OG1 THR A 33 9.400 -6.631 -5.097 1.00 0.00 O ATOM 510 CG2 THR A 33 8.519 -8.602 -6.188 1.00 0.00 C ATOM 0 H THR A 33 7.127 -6.438 -3.720 1.00 0.00 H new ATOM 0 HA THR A 33 7.875 -9.276 -3.669 1.00 0.00 H new ATOM 0 HB THR A 33 10.064 -8.559 -4.715 1.00 0.00 H new ATOM 0 HG1 THR A 33 8.845 -6.283 -5.826 1.00 0.00 H new ATOM 0 HG21 THR A 33 9.200 -8.442 -7.024 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.346 -9.671 -6.061 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.572 -8.103 -6.391 1.00 0.00 H new ATOM 518 N ARG A 34 9.008 -6.658 -2.036 1.00 0.00 N ATOM 519 CA ARG A 34 9.774 -6.234 -0.866 1.00 0.00 C ATOM 520 C ARG A 34 9.384 -7.014 0.384 1.00 0.00 C ATOM 521 O ARG A 34 10.245 -7.487 1.128 1.00 0.00 O ATOM 522 CB ARG A 34 9.625 -4.744 -0.652 1.00 0.00 C ATOM 523 CG ARG A 34 10.446 -3.953 -1.640 1.00 0.00 C ATOM 524 CD ARG A 34 10.230 -2.470 -1.480 1.00 0.00 C ATOM 525 NE ARG A 34 10.893 -1.716 -2.541 1.00 0.00 N ATOM 526 CZ ARG A 34 12.207 -1.487 -2.573 1.00 0.00 C ATOM 527 NH1 ARG A 34 12.967 -1.823 -1.540 1.00 0.00 N ATOM 528 NH2 ARG A 34 12.760 -0.916 -3.634 1.00 0.00 N ATOM 0 H ARG A 34 8.518 -5.902 -2.514 1.00 0.00 H new ATOM 0 HA ARG A 34 10.824 -6.453 -1.058 1.00 0.00 H new ATOM 0 HB2 ARG A 34 8.575 -4.466 -0.746 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.932 -4.490 0.362 1.00 0.00 H new ATOM 0 HG2 ARG A 34 11.502 -4.184 -1.503 1.00 0.00 H new ATOM 0 HG3 ARG A 34 10.183 -4.252 -2.655 1.00 0.00 H new ATOM 0 HD2 ARG A 34 9.162 -2.253 -1.491 1.00 0.00 H new ATOM 0 HD3 ARG A 34 10.611 -2.148 -0.511 1.00 0.00 H new ATOM 0 HE ARG A 34 10.320 -1.344 -3.299 1.00 0.00 H new ATOM 0 HH11 ARG A 34 12.547 -2.258 -0.718 1.00 0.00 H new ATOM 0 HH12 ARG A 34 13.971 -1.647 -1.567 1.00 0.00 H new ATOM 0 HH21 ARG A 34 12.180 -0.650 -4.430 1.00 0.00 H new ATOM 0 HH22 ARG A 34 13.765 -0.743 -3.654 1.00 0.00 H new ATOM 542 N ASP A 35 8.088 -7.161 0.595 1.00 0.00 N ATOM 543 CA ASP A 35 7.570 -8.009 1.646 1.00 0.00 C ATOM 544 C ASP A 35 6.156 -8.448 1.291 1.00 0.00 C ATOM 545 O ASP A 35 5.368 -7.669 0.755 1.00 0.00 O ATOM 546 CB ASP A 35 7.625 -7.329 3.026 1.00 0.00 C ATOM 547 CG ASP A 35 6.966 -5.965 3.093 1.00 0.00 C ATOM 548 OD1 ASP A 35 5.737 -5.906 3.300 1.00 0.00 O ATOM 549 OD2 ASP A 35 7.691 -4.944 3.004 1.00 0.00 O ATOM 0 H ASP A 35 7.369 -6.695 0.042 1.00 0.00 H new ATOM 0 HA ASP A 35 8.207 -8.890 1.721 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.148 -7.983 3.756 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.669 -7.227 3.323 1.00 0.00 H new ATOM 554 N PRO A 36 5.835 -9.725 1.552 1.00 0.00 N ATOM 555 CA PRO A 36 4.578 -10.351 1.114 1.00 0.00 C ATOM 556 C PRO A 36 3.330 -9.823 1.817 1.00 0.00 C ATOM 557 O PRO A 36 2.267 -10.432 1.718 1.00 0.00 O ATOM 558 CB PRO A 36 4.771 -11.838 1.447 1.00 0.00 C ATOM 559 CG PRO A 36 6.225 -11.998 1.726 1.00 0.00 C ATOM 560 CD PRO A 36 6.687 -10.681 2.266 1.00 0.00 C ATOM 0 HA PRO A 36 4.402 -10.138 0.060 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.172 -12.128 2.310 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.459 -12.470 0.616 1.00 0.00 H new ATOM 0 HG2 PRO A 36 6.399 -12.798 2.446 1.00 0.00 H new ATOM 0 HG3 PRO A 36 6.770 -12.261 0.819 1.00 0.00 H new ATOM 0 HD2 PRO A 36 6.552 -10.616 3.346 1.00 0.00 H new ATOM 0 HD3 PRO A 36 7.745 -10.509 2.066 1.00 0.00 H new ATOM 568 N ARG A 37 3.435 -8.692 2.507 1.00 0.00 N ATOM 569 CA ARG A 37 2.277 -8.097 3.155 1.00 0.00 C ATOM 570 C ARG A 37 1.232 -7.685 2.133 1.00 0.00 C ATOM 571 O ARG A 37 0.036 -7.684 2.423 1.00 0.00 O ATOM 572 CB ARG A 37 2.683 -6.902 3.985 1.00 0.00 C ATOM 573 CG ARG A 37 3.208 -7.281 5.339 1.00 0.00 C ATOM 574 CD ARG A 37 3.494 -6.053 6.152 1.00 0.00 C ATOM 575 NE ARG A 37 4.704 -5.383 5.707 1.00 0.00 N ATOM 576 CZ ARG A 37 5.406 -4.556 6.464 1.00 0.00 C ATOM 577 NH1 ARG A 37 5.055 -4.343 7.728 1.00 0.00 N ATOM 578 NH2 ARG A 37 6.472 -3.953 5.959 1.00 0.00 N ATOM 0 H ARG A 37 4.305 -8.174 2.630 1.00 0.00 H new ATOM 0 HA ARG A 37 1.842 -8.851 3.812 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.447 -6.337 3.450 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.824 -6.242 4.106 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.480 -7.906 5.856 1.00 0.00 H new ATOM 0 HG3 ARG A 37 4.117 -7.873 5.231 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.651 -5.366 6.082 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.595 -6.327 7.202 1.00 0.00 H new ATOM 0 HE ARG A 37 5.031 -5.560 4.757 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.241 -4.818 8.118 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.599 -3.704 8.308 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.747 -4.128 4.992 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.018 -3.314 6.537 1.00 0.00 H new ATOM 592 N TYR A 38 1.689 -7.358 0.928 1.00 0.00 N ATOM 593 CA TYR A 38 0.792 -6.977 -0.152 1.00 0.00 C ATOM 594 C TYR A 38 -0.042 -8.176 -0.599 1.00 0.00 C ATOM 595 O TYR A 38 -1.075 -8.020 -1.251 1.00 0.00 O ATOM 596 CB TYR A 38 1.604 -6.418 -1.326 1.00 0.00 C ATOM 597 CG TYR A 38 0.762 -5.870 -2.460 1.00 0.00 C ATOM 598 CD1 TYR A 38 -0.043 -4.754 -2.275 1.00 0.00 C ATOM 599 CD2 TYR A 38 0.778 -6.467 -3.717 1.00 0.00 C ATOM 600 CE1 TYR A 38 -0.812 -4.249 -3.307 1.00 0.00 C ATOM 601 CE2 TYR A 38 0.013 -5.967 -4.754 1.00 0.00 C ATOM 602 CZ TYR A 38 -0.781 -4.858 -4.544 1.00 0.00 C ATOM 603 OH TYR A 38 -1.546 -4.356 -5.572 1.00 0.00 O ATOM 0 H TYR A 38 2.678 -7.350 0.677 1.00 0.00 H new ATOM 0 HA TYR A 38 0.112 -6.204 0.206 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.256 -5.626 -0.957 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.248 -7.206 -1.715 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -0.069 -4.272 -1.309 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.398 -7.335 -3.885 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.434 -3.381 -3.145 1.00 0.00 H new ATOM 0 HE2 TYR A 38 0.037 -6.442 -5.724 1.00 0.00 H new ATOM 0 HH TYR A 38 -1.654 -3.389 -5.457 1.00 0.00 H new ATOM 613 N TRP A 39 0.417 -9.370 -0.226 1.00 0.00 N ATOM 614 CA TRP A 39 -0.261 -10.606 -0.589 1.00 0.00 C ATOM 615 C TRP A 39 -0.966 -11.215 0.618 1.00 0.00 C ATOM 616 O TRP A 39 -1.911 -11.990 0.465 1.00 0.00 O ATOM 617 CB TRP A 39 0.739 -11.604 -1.168 1.00 0.00 C ATOM 618 CG TRP A 39 1.574 -11.020 -2.262 1.00 0.00 C ATOM 619 CD1 TRP A 39 2.922 -10.824 -2.242 1.00 0.00 C ATOM 620 CD2 TRP A 39 1.110 -10.530 -3.524 1.00 0.00 C ATOM 621 NE1 TRP A 39 3.330 -10.255 -3.422 1.00 0.00 N ATOM 622 CE2 TRP A 39 2.236 -10.061 -4.225 1.00 0.00 C ATOM 623 CE3 TRP A 39 -0.146 -10.449 -4.131 1.00 0.00 C ATOM 624 CZ2 TRP A 39 2.142 -9.515 -5.503 1.00 0.00 C ATOM 625 CZ3 TRP A 39 -0.238 -9.905 -5.398 1.00 0.00 C ATOM 626 CH2 TRP A 39 0.901 -9.446 -6.072 1.00 0.00 C ATOM 0 H TRP A 39 1.261 -9.504 0.331 1.00 0.00 H new ATOM 0 HA TRP A 39 -1.012 -10.373 -1.344 1.00 0.00 H new ATOM 0 HB2 TRP A 39 1.391 -11.962 -0.371 1.00 0.00 H new ATOM 0 HB3 TRP A 39 0.200 -12.470 -1.552 1.00 0.00 H new ATOM 0 HD1 TRP A 39 3.573 -11.079 -1.419 1.00 0.00 H new ATOM 0 HE1 TRP A 39 4.292 -10.015 -3.663 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -1.028 -10.805 -3.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 3.018 -9.159 -6.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -1.204 -9.833 -5.876 1.00 0.00 H new ATOM 0 HH2 TRP A 39 0.796 -9.029 -7.063 1.00 0.00 H new ATOM 637 N MET A 40 -0.481 -10.883 1.818 1.00 0.00 N ATOM 638 CA MET A 40 -1.141 -11.297 3.056 1.00 0.00 C ATOM 639 C MET A 40 -2.581 -10.815 3.042 1.00 0.00 C ATOM 640 O MET A 40 -3.514 -11.578 3.294 1.00 0.00 O ATOM 641 CB MET A 40 -0.416 -10.731 4.283 1.00 0.00 C ATOM 642 CG MET A 40 0.995 -11.263 4.465 1.00 0.00 C ATOM 643 SD MET A 40 1.808 -10.583 5.921 1.00 0.00 S ATOM 644 CE MET A 40 0.722 -11.181 7.216 1.00 0.00 C ATOM 0 H MET A 40 0.365 -10.330 1.957 1.00 0.00 H new ATOM 0 HA MET A 40 -1.114 -12.385 3.118 1.00 0.00 H new ATOM 0 HB2 MET A 40 -0.376 -9.645 4.200 1.00 0.00 H new ATOM 0 HB3 MET A 40 -0.998 -10.961 5.175 1.00 0.00 H new ATOM 0 HG2 MET A 40 0.962 -12.350 4.546 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.586 -11.027 3.580 1.00 0.00 H new ATOM 0 HE1 MET A 40 1.255 -11.179 8.167 1.00 0.00 H new ATOM 0 HE2 MET A 40 -0.151 -10.532 7.288 1.00 0.00 H new ATOM 0 HE3 MET A 40 0.401 -12.196 6.982 1.00 0.00 H new ATOM 654 N VAL A 41 -2.748 -9.536 2.742 1.00 0.00 N ATOM 655 CA VAL A 41 -4.059 -8.990 2.468 1.00 0.00 C ATOM 656 C VAL A 41 -4.377 -9.196 0.994 1.00 0.00 C ATOM 657 O VAL A 41 -3.625 -8.752 0.121 1.00 0.00 O ATOM 658 CB VAL A 41 -4.161 -7.489 2.836 1.00 0.00 C ATOM 659 CG1 VAL A 41 -3.023 -6.678 2.229 1.00 0.00 C ATOM 660 CG2 VAL A 41 -5.507 -6.928 2.405 1.00 0.00 C ATOM 0 H VAL A 41 -1.987 -8.859 2.683 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.785 -9.514 3.090 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.076 -7.409 3.920 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.132 -5.631 2.511 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.070 -7.056 2.598 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.052 -6.766 1.143 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -5.563 -5.872 2.671 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -5.618 -7.037 1.326 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.306 -7.472 2.909 1.00 0.00 H new ATOM 670 N ASP A 42 -5.490 -9.864 0.724 1.00 0.00 N ATOM 671 CA ASP A 42 -5.853 -10.232 -0.617 1.00 0.00 C ATOM 672 C ASP A 42 -5.973 -9.017 -1.505 1.00 0.00 C ATOM 673 O ASP A 42 -6.384 -7.934 -1.073 1.00 0.00 O ATOM 674 CB ASP A 42 -7.154 -11.014 -0.613 1.00 0.00 C ATOM 675 CG ASP A 42 -8.207 -10.419 0.300 1.00 0.00 C ATOM 676 OD1 ASP A 42 -8.096 -10.581 1.531 1.00 0.00 O ATOM 677 OD2 ASP A 42 -9.158 -9.788 -0.212 1.00 0.00 O ATOM 0 H ASP A 42 -6.159 -10.161 1.435 1.00 0.00 H new ATOM 0 HA ASP A 42 -5.061 -10.864 -1.019 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -7.547 -11.058 -1.629 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -6.953 -12.040 -0.304 1.00 0.00 H new ATOM 682 N ASP A 43 -5.577 -9.200 -2.741 1.00 0.00 N ATOM 683 CA ASP A 43 -5.449 -8.103 -3.660 1.00 0.00 C ATOM 684 C ASP A 43 -6.803 -7.582 -4.117 1.00 0.00 C ATOM 685 O ASP A 43 -7.455 -8.135 -4.997 1.00 0.00 O ATOM 686 CB ASP A 43 -4.562 -8.498 -4.850 1.00 0.00 C ATOM 687 CG ASP A 43 -5.151 -9.582 -5.736 1.00 0.00 C ATOM 688 OD1 ASP A 43 -5.166 -10.760 -5.321 1.00 0.00 O ATOM 689 OD2 ASP A 43 -5.588 -9.263 -6.860 1.00 0.00 O ATOM 0 H ASP A 43 -5.336 -10.110 -3.134 1.00 0.00 H new ATOM 0 HA ASP A 43 -4.963 -7.282 -3.133 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -4.373 -7.612 -5.457 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -3.598 -8.838 -4.472 1.00 0.00 H new ATOM 694 N ASP A 44 -7.235 -6.525 -3.458 1.00 0.00 N ATOM 695 CA ASP A 44 -8.315 -5.706 -3.961 1.00 0.00 C ATOM 696 C ASP A 44 -7.689 -4.457 -4.536 1.00 0.00 C ATOM 697 O ASP A 44 -7.347 -3.537 -3.796 1.00 0.00 O ATOM 698 CB ASP A 44 -9.289 -5.331 -2.845 1.00 0.00 C ATOM 699 CG ASP A 44 -10.588 -4.767 -3.387 1.00 0.00 C ATOM 700 OD1 ASP A 44 -10.545 -3.769 -4.142 1.00 0.00 O ATOM 701 OD2 ASP A 44 -11.656 -5.329 -3.079 1.00 0.00 O ATOM 0 H ASP A 44 -6.850 -6.213 -2.566 1.00 0.00 H new ATOM 0 HA ASP A 44 -8.881 -6.253 -4.715 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -9.502 -6.212 -2.239 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -8.822 -4.597 -2.188 1.00 0.00 H new ATOM 706 N PRO A 45 -7.495 -4.417 -5.853 1.00 0.00 N ATOM 707 CA PRO A 45 -6.758 -3.339 -6.499 1.00 0.00 C ATOM 708 C PRO A 45 -7.479 -2.007 -6.404 1.00 0.00 C ATOM 709 O PRO A 45 -6.860 -0.955 -6.502 1.00 0.00 O ATOM 710 CB PRO A 45 -6.647 -3.790 -7.955 1.00 0.00 C ATOM 711 CG PRO A 45 -7.010 -5.228 -7.954 1.00 0.00 C ATOM 712 CD PRO A 45 -7.966 -5.406 -6.825 1.00 0.00 C ATOM 0 HA PRO A 45 -5.791 -3.172 -6.024 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -7.317 -3.217 -8.595 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -5.637 -3.641 -8.336 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -7.466 -5.517 -8.901 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -6.127 -5.854 -7.821 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -8.995 -5.217 -7.131 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -7.934 -6.418 -6.422 1.00 0.00 H new ATOM 720 N LEU A 46 -8.786 -2.051 -6.198 1.00 0.00 N ATOM 721 CA LEU A 46 -9.560 -0.833 -6.084 1.00 0.00 C ATOM 722 C LEU A 46 -9.452 -0.291 -4.665 1.00 0.00 C ATOM 723 O LEU A 46 -9.340 0.913 -4.470 1.00 0.00 O ATOM 724 CB LEU A 46 -11.021 -1.088 -6.466 1.00 0.00 C ATOM 725 CG LEU A 46 -11.741 0.076 -7.164 1.00 0.00 C ATOM 726 CD1 LEU A 46 -11.928 1.255 -6.221 1.00 0.00 C ATOM 727 CD2 LEU A 46 -10.973 0.507 -8.407 1.00 0.00 C ATOM 0 H LEU A 46 -9.326 -2.911 -6.107 1.00 0.00 H new ATOM 0 HA LEU A 46 -9.162 -0.088 -6.773 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -11.059 -1.959 -7.120 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -11.574 -1.343 -5.562 1.00 0.00 H new ATOM 0 HG LEU A 46 -12.729 -0.273 -7.464 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -12.440 2.062 -6.745 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -12.524 0.944 -5.363 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -10.954 1.605 -5.879 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -11.496 1.332 -8.890 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -9.971 0.829 -8.122 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -10.901 -0.332 -9.099 1.00 0.00 H new ATOM 739 N TRP A 47 -9.437 -1.176 -3.677 1.00 0.00 N ATOM 740 CA TRP A 47 -9.246 -0.748 -2.295 1.00 0.00 C ATOM 741 C TRP A 47 -7.795 -0.373 -2.049 1.00 0.00 C ATOM 742 O TRP A 47 -7.509 0.597 -1.353 1.00 0.00 O ATOM 743 CB TRP A 47 -9.686 -1.822 -1.304 1.00 0.00 C ATOM 744 CG TRP A 47 -9.377 -1.458 0.118 1.00 0.00 C ATOM 745 CD1 TRP A 47 -9.935 -0.455 0.854 1.00 0.00 C ATOM 746 CD2 TRP A 47 -8.419 -2.089 0.965 1.00 0.00 C ATOM 747 NE1 TRP A 47 -9.381 -0.428 2.112 1.00 0.00 N ATOM 748 CE2 TRP A 47 -8.449 -1.428 2.207 1.00 0.00 C ATOM 749 CE3 TRP A 47 -7.544 -3.153 0.790 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -7.629 -1.807 3.270 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -6.731 -3.529 1.840 1.00 0.00 C ATOM 752 CH2 TRP A 47 -6.778 -2.859 3.068 1.00 0.00 C ATOM 0 H TRP A 47 -9.553 -2.182 -3.802 1.00 0.00 H new ATOM 0 HA TRP A 47 -9.873 0.129 -2.136 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -10.758 -1.989 -1.407 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -9.192 -2.762 -1.550 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -10.700 0.220 0.500 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -9.624 0.229 2.853 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -7.500 -3.678 -0.153 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -7.665 -1.289 4.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -6.047 -4.355 1.712 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.130 -3.178 3.871 1.00 0.00 H new ATOM 763 N LYS A 48 -6.877 -1.130 -2.635 1.00 0.00 N ATOM 764 CA LYS A 48 -5.457 -0.816 -2.528 1.00 0.00 C ATOM 765 C LYS A 48 -5.175 0.553 -3.136 1.00 0.00 C ATOM 766 O LYS A 48 -4.314 1.290 -2.664 1.00 0.00 O ATOM 767 CB LYS A 48 -4.611 -1.885 -3.235 1.00 0.00 C ATOM 768 CG LYS A 48 -4.021 -2.940 -2.313 1.00 0.00 C ATOM 769 CD LYS A 48 -5.097 -3.661 -1.527 1.00 0.00 C ATOM 770 CE LYS A 48 -4.516 -4.705 -0.577 1.00 0.00 C ATOM 771 NZ LYS A 48 -3.817 -5.813 -1.291 1.00 0.00 N ATOM 0 H LYS A 48 -7.088 -1.962 -3.187 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.188 -0.801 -1.472 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.228 -2.381 -3.984 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -3.798 -1.392 -3.768 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.454 -3.662 -2.901 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.320 -2.470 -1.624 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -5.676 -2.935 -0.956 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.787 -4.145 -2.218 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.817 -4.220 0.104 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.318 -5.121 0.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.276 -6.718 -1.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.866 -5.650 -2.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -2.821 -5.845 -0.992 1.00 0.00 H new ATOM 785 N LYS A 49 -5.940 0.899 -4.160 1.00 0.00 N ATOM 786 CA LYS A 49 -5.739 2.134 -4.883 1.00 0.00 C ATOM 787 C LYS A 49 -6.531 3.275 -4.239 1.00 0.00 C ATOM 788 O LYS A 49 -6.088 4.424 -4.239 1.00 0.00 O ATOM 789 CB LYS A 49 -6.108 1.905 -6.351 1.00 0.00 C ATOM 790 CG LYS A 49 -7.141 2.847 -6.926 1.00 0.00 C ATOM 791 CD LYS A 49 -7.376 2.545 -8.398 1.00 0.00 C ATOM 792 CE LYS A 49 -6.060 2.490 -9.164 1.00 0.00 C ATOM 793 NZ LYS A 49 -6.255 2.122 -10.590 1.00 0.00 N ATOM 0 H LYS A 49 -6.713 0.331 -4.508 1.00 0.00 H new ATOM 0 HA LYS A 49 -4.693 2.436 -4.839 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.201 1.982 -6.950 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.475 0.884 -6.458 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -8.077 2.751 -6.375 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.807 3.878 -6.809 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.899 1.594 -8.498 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -8.021 3.310 -8.831 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.567 3.460 -9.105 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.396 1.766 -8.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.333 2.097 -11.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -6.702 1.185 -10.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.867 2.826 -11.050 1.00 0.00 H new ATOM 807 N GLU A 50 -7.690 2.944 -3.677 1.00 0.00 N ATOM 808 CA GLU A 50 -8.458 3.892 -2.878 1.00 0.00 C ATOM 809 C GLU A 50 -7.669 4.305 -1.652 1.00 0.00 C ATOM 810 O GLU A 50 -7.547 5.489 -1.337 1.00 0.00 O ATOM 811 CB GLU A 50 -9.769 3.277 -2.408 1.00 0.00 C ATOM 812 CG GLU A 50 -10.946 3.501 -3.335 1.00 0.00 C ATOM 813 CD GLU A 50 -12.250 3.148 -2.658 1.00 0.00 C ATOM 814 OE1 GLU A 50 -12.539 3.733 -1.591 1.00 0.00 O ATOM 815 OE2 GLU A 50 -12.980 2.271 -3.159 1.00 0.00 O ATOM 0 H GLU A 50 -8.119 2.022 -3.761 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.664 4.757 -3.509 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.625 2.204 -2.280 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.014 3.685 -1.428 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -10.969 4.543 -3.653 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.825 2.896 -4.234 1.00 0.00 H new ATOM 822 N MET A 51 -7.128 3.311 -0.968 1.00 0.00 N ATOM 823 CA MET A 51 -6.404 3.547 0.260 1.00 0.00 C ATOM 824 C MET A 51 -5.069 4.218 -0.069 1.00 0.00 C ATOM 825 O MET A 51 -4.501 4.939 0.750 1.00 0.00 O ATOM 826 CB MET A 51 -6.230 2.226 1.033 1.00 0.00 C ATOM 827 CG MET A 51 -4.908 1.506 0.819 1.00 0.00 C ATOM 828 SD MET A 51 -3.608 2.168 1.865 1.00 0.00 S ATOM 829 CE MET A 51 -4.293 1.715 3.443 1.00 0.00 C ATOM 0 H MET A 51 -7.179 2.331 -1.247 1.00 0.00 H new ATOM 0 HA MET A 51 -6.963 4.219 0.910 1.00 0.00 H new ATOM 0 HB2 MET A 51 -6.342 2.432 2.097 1.00 0.00 H new ATOM 0 HB3 MET A 51 -7.039 1.552 0.751 1.00 0.00 H new ATOM 0 HG2 MET A 51 -5.035 0.444 1.027 1.00 0.00 H new ATOM 0 HG3 MET A 51 -4.612 1.593 -0.227 1.00 0.00 H new ATOM 0 HE1 MET A 51 -3.488 1.434 4.122 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.840 2.561 3.859 1.00 0.00 H new ATOM 0 HE3 MET A 51 -4.972 0.872 3.316 1.00 0.00 H new ATOM 839 N PHE A 52 -4.602 4.009 -1.298 1.00 0.00 N ATOM 840 CA PHE A 52 -3.402 4.672 -1.788 1.00 0.00 C ATOM 841 C PHE A 52 -3.666 6.162 -1.975 1.00 0.00 C ATOM 842 O PHE A 52 -2.805 6.990 -1.691 1.00 0.00 O ATOM 843 CB PHE A 52 -2.943 4.042 -3.104 1.00 0.00 C ATOM 844 CG PHE A 52 -1.661 4.617 -3.644 1.00 0.00 C ATOM 845 CD1 PHE A 52 -0.560 4.789 -2.819 1.00 0.00 C ATOM 846 CD2 PHE A 52 -1.560 4.988 -4.975 1.00 0.00 C ATOM 847 CE1 PHE A 52 0.617 5.319 -3.313 1.00 0.00 C ATOM 848 CE2 PHE A 52 -0.387 5.518 -5.475 1.00 0.00 C ATOM 849 CZ PHE A 52 0.703 5.685 -4.643 1.00 0.00 C ATOM 0 H PHE A 52 -5.041 3.383 -1.973 1.00 0.00 H new ATOM 0 HA PHE A 52 -2.608 4.547 -1.052 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -2.814 2.970 -2.956 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.728 4.169 -3.849 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.623 4.506 -1.779 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.409 4.861 -5.630 1.00 0.00 H new ATOM 0 HE1 PHE A 52 1.468 5.447 -2.661 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.322 5.802 -6.515 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.621 6.101 -5.031 1.00 0.00 H new ATOM 859 N GLU A 53 -4.873 6.505 -2.413 1.00 0.00 N ATOM 860 CA GLU A 53 -5.266 7.898 -2.516 1.00 0.00 C ATOM 861 C GLU A 53 -5.337 8.520 -1.132 1.00 0.00 C ATOM 862 O GLU A 53 -5.116 9.717 -0.960 1.00 0.00 O ATOM 863 CB GLU A 53 -6.611 8.018 -3.215 1.00 0.00 C ATOM 864 CG GLU A 53 -6.554 7.640 -4.676 1.00 0.00 C ATOM 865 CD GLU A 53 -5.885 8.704 -5.525 1.00 0.00 C ATOM 866 OE1 GLU A 53 -4.649 8.667 -5.669 1.00 0.00 O ATOM 867 OE2 GLU A 53 -6.595 9.587 -6.054 1.00 0.00 O ATOM 0 H GLU A 53 -5.590 5.838 -2.700 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.520 8.431 -3.106 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.335 7.380 -2.709 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.971 9.043 -3.125 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -6.013 6.700 -4.784 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -7.566 7.469 -5.044 1.00 0.00 H new ATOM 874 N LYS A 54 -5.621 7.689 -0.142 1.00 0.00 N ATOM 875 CA LYS A 54 -5.567 8.121 1.240 1.00 0.00 C ATOM 876 C LYS A 54 -4.129 8.299 1.682 1.00 0.00 C ATOM 877 O LYS A 54 -3.815 9.221 2.425 1.00 0.00 O ATOM 878 CB LYS A 54 -6.277 7.141 2.148 1.00 0.00 C ATOM 879 CG LYS A 54 -5.718 7.103 3.541 1.00 0.00 C ATOM 880 CD LYS A 54 -6.778 6.617 4.466 1.00 0.00 C ATOM 881 CE LYS A 54 -6.523 7.098 5.872 1.00 0.00 C ATOM 882 NZ LYS A 54 -5.291 6.497 6.445 1.00 0.00 N ATOM 0 H LYS A 54 -5.890 6.714 -0.272 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.080 9.080 1.312 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.334 7.403 2.196 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.215 6.144 1.713 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.850 6.445 3.582 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.381 8.095 3.840 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -7.752 6.970 4.127 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -6.810 5.528 4.450 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -6.432 8.184 5.874 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -7.377 6.848 6.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -5.186 6.798 7.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -5.359 5.460 6.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.464 6.811 5.898 1.00 0.00 H new ATOM 896 N TYR A 55 -3.256 7.429 1.210 1.00 0.00 N ATOM 897 CA TYR A 55 -1.855 7.494 1.583 1.00 0.00 C ATOM 898 C TYR A 55 -1.165 8.681 0.913 1.00 0.00 C ATOM 899 O TYR A 55 -0.094 9.112 1.332 1.00 0.00 O ATOM 900 CB TYR A 55 -1.139 6.194 1.218 1.00 0.00 C ATOM 901 CG TYR A 55 0.269 6.129 1.758 1.00 0.00 C ATOM 902 CD1 TYR A 55 0.498 5.942 3.114 1.00 0.00 C ATOM 903 CD2 TYR A 55 1.366 6.285 0.923 1.00 0.00 C ATOM 904 CE1 TYR A 55 1.779 5.907 3.621 1.00 0.00 C ATOM 905 CE2 TYR A 55 2.652 6.257 1.425 1.00 0.00 C ATOM 906 CZ TYR A 55 2.852 6.066 2.775 1.00 0.00 C ATOM 907 OH TYR A 55 4.128 6.045 3.284 1.00 0.00 O ATOM 0 H TYR A 55 -3.491 6.671 0.569 1.00 0.00 H new ATOM 0 HA TYR A 55 -1.803 7.631 2.663 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -1.710 5.350 1.604 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -1.112 6.092 0.133 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -0.341 5.822 3.783 1.00 0.00 H new ATOM 0 HD2 TYR A 55 1.212 6.431 -0.136 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.940 5.755 4.678 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.496 6.384 0.763 1.00 0.00 H new ATOM 0 HH TYR A 55 4.759 6.350 2.599 1.00 0.00 H new ATOM 917 N LEU A 56 -1.769 9.198 -0.136 1.00 0.00 N ATOM 918 CA LEU A 56 -1.233 10.362 -0.802 1.00 0.00 C ATOM 919 C LEU A 56 -1.837 11.644 -0.237 1.00 0.00 C ATOM 920 O LEU A 56 -1.177 12.680 -0.180 1.00 0.00 O ATOM 921 CB LEU A 56 -1.492 10.268 -2.301 1.00 0.00 C ATOM 922 CG LEU A 56 -0.914 9.026 -2.985 1.00 0.00 C ATOM 923 CD1 LEU A 56 -1.167 9.081 -4.481 1.00 0.00 C ATOM 924 CD2 LEU A 56 0.572 8.899 -2.698 1.00 0.00 C ATOM 0 H LEU A 56 -2.629 8.831 -0.544 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.158 10.393 -0.627 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.569 10.288 -2.470 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.077 11.154 -2.782 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.415 8.146 -2.582 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -0.750 8.191 -4.953 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -2.240 9.122 -4.667 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -0.692 9.969 -4.898 1.00 0.00 H new ATOM 0 HD21 LEU A 56 0.964 8.010 -3.193 1.00 0.00 H new ATOM 0 HD22 LEU A 56 1.092 9.781 -3.072 1.00 0.00 H new ATOM 0 HD23 LEU A 56 0.729 8.814 -1.623 1.00 0.00 H new ATOM 936 N SER A 57 -3.090 11.569 0.185 1.00 0.00 N ATOM 937 CA SER A 57 -3.777 12.725 0.733 1.00 0.00 C ATOM 938 C SER A 57 -3.485 12.871 2.227 1.00 0.00 C ATOM 939 O SER A 57 -3.111 13.945 2.697 1.00 0.00 O ATOM 940 CB SER A 57 -5.277 12.603 0.478 1.00 0.00 C ATOM 941 OG SER A 57 -5.991 13.712 0.994 1.00 0.00 O ATOM 0 H SER A 57 -3.651 10.718 0.158 1.00 0.00 H new ATOM 0 HA SER A 57 -3.410 13.623 0.235 1.00 0.00 H new ATOM 0 HB2 SER A 57 -5.458 12.521 -0.594 1.00 0.00 H new ATOM 0 HB3 SER A 57 -5.650 11.686 0.935 1.00 0.00 H new ATOM 0 HG SER A 57 -6.947 13.599 0.811 1.00 0.00 H new ATOM 947 N ASN A 58 -3.634 11.777 2.962 1.00 0.00 N ATOM 948 CA ASN A 58 -3.412 11.768 4.405 1.00 0.00 C ATOM 949 C ASN A 58 -2.069 11.143 4.743 1.00 0.00 C ATOM 950 O ASN A 58 -1.327 11.669 5.574 1.00 0.00 O ATOM 951 CB ASN A 58 -4.520 10.990 5.118 1.00 0.00 C ATOM 952 CG ASN A 58 -5.794 11.790 5.269 1.00 0.00 C ATOM 953 OD1 ASN A 58 -5.968 12.522 6.245 1.00 0.00 O ATOM 954 ND2 ASN A 58 -6.706 11.650 4.318 1.00 0.00 N ATOM 0 H ASN A 58 -3.911 10.873 2.578 1.00 0.00 H new ATOM 0 HA ASN A 58 -3.421 12.804 4.745 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -4.733 10.078 4.561 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -4.168 10.687 6.104 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -7.589 12.158 4.379 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -6.525 11.034 3.525 1.00 0.00 H new ATOM 961 N ARG A 59 -1.781 10.011 4.100 1.00 0.00 N ATOM 962 CA ARG A 59 -0.518 9.297 4.276 1.00 0.00 C ATOM 963 C ARG A 59 -0.463 8.624 5.649 1.00 0.00 C ATOM 964 O ARG A 59 -1.387 7.842 5.955 1.00 0.00 O ATOM 965 CB ARG A 59 0.661 10.260 4.083 1.00 0.00 C ATOM 966 CG ARG A 59 2.003 9.582 3.876 1.00 0.00 C ATOM 967 CD ARG A 59 3.071 10.604 3.531 1.00 0.00 C ATOM 968 NE ARG A 59 2.739 11.341 2.312 1.00 0.00 N ATOM 969 CZ ARG A 59 2.600 12.667 2.257 1.00 0.00 C ATOM 970 NH1 ARG A 59 2.769 13.405 3.348 1.00 0.00 N ATOM 971 NH2 ARG A 59 2.285 13.259 1.110 1.00 0.00 N ATOM 972 OXT ARG A 59 0.511 8.851 6.398 1.00 0.00 O ATOM 0 H ARG A 59 -2.419 9.563 3.442 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.449 8.513 3.522 1.00 0.00 H new ATOM 0 HB2 ARG A 59 0.455 10.898 3.224 1.00 0.00 H new ATOM 0 HB3 ARG A 59 0.728 10.911 4.955 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.287 9.042 4.779 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.925 8.846 3.076 1.00 0.00 H new ATOM 0 HD2 ARG A 59 3.187 11.303 4.359 1.00 0.00 H new ATOM 0 HD3 ARG A 59 4.029 10.100 3.403 1.00 0.00 H new ATOM 0 HE ARG A 59 2.606 10.809 1.452 1.00 0.00 H new ATOM 0 HH11 ARG A 59 3.006 12.959 4.234 1.00 0.00 H new ATOM 0 HH12 ARG A 59 2.662 14.418 3.300 1.00 0.00 H new ATOM 0 HH21 ARG A 59 2.149 12.700 0.268 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.179 14.273 1.071 1.00 0.00 H new TER 986 ARG A 59