USER MOD reduce.3.24.130724 H: found=0, std=0, add=646, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 646 hydrogens (35 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 159:sc= -0.222 (180deg=-0.307) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= 1.03 K(o=1,f=-0.12) USER MOD Single : A 27 LYS NZ :NH3+ -161:sc= -0.0454 (180deg=-0.346) USER MOD Single : A 30 LYS NZ :NH3+ -171:sc= 1.25 (180deg=1.09) USER MOD Single : A 31 SER OG : rot 84:sc= 1.23 USER MOD Single : A 33 THR OG1 : rot 67:sc= 0.982 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl -143:sc= -2.51 (180deg=-5.66!) USER MOD Single : A 57 LYS NZ :NH3+ 148:sc= 1.27 (180deg=0.816) USER MOD Single : A 64 LYS NZ :NH3+ -179:sc= 0.433 (180deg=0.139) USER MOD Single : A 65 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 LYS NZ :NH3+ 179:sc= 0.97 (180deg=0.894) USER MOD Single : A 68 THR OG1 : rot -71:sc= 1.33 USER MOD Single : A 73 THR OG1 : rot -83:sc= 1.03 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot 15:sc= -0.799 USER MOD Single : A 79 HIS : no HD1:sc=-0.00278 X(o=-0.0028,f=0) USER MOD Single : A 80 GLN : amide:sc= -4.81 K(o=-4.8,f=-8.6!) USER MOD Single : A 101 SXO O33 : rot 102:sc= 0.138 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.192 6.601 -5.791 1.00 2.17 N ATOM 2 CA ALA A 1 10.416 7.081 -4.440 1.00 1.67 C ATOM 3 C ALA A 1 9.468 8.235 -4.189 1.00 1.37 C ATOM 4 O ALA A 1 9.228 9.037 -5.094 1.00 1.65 O ATOM 5 CB ALA A 1 11.856 7.538 -4.270 1.00 2.09 C ATOM 0 H1 ALA A 1 11.029 6.076 -6.116 1.00 2.17 H new ATOM 0 H2 ALA A 1 9.363 5.973 -5.803 1.00 2.17 H new ATOM 0 H3 ALA A 1 10.023 7.409 -6.423 1.00 2.17 H new ATOM 0 HA ALA A 1 10.233 6.279 -3.724 1.00 1.67 H new ATOM 0 HB1 ALA A 1 12.007 7.895 -3.251 1.00 2.09 H new ATOM 0 HB2 ALA A 1 12.528 6.702 -4.465 1.00 2.09 H new ATOM 0 HB3 ALA A 1 12.067 8.345 -4.972 1.00 2.09 H new ATOM 13 N ALA A 2 8.925 8.308 -2.997 1.00 1.12 N ATOM 14 CA ALA A 2 7.975 9.332 -2.612 1.00 0.91 C ATOM 15 C ALA A 2 7.998 9.432 -1.114 1.00 0.87 C ATOM 16 O ALA A 2 8.467 8.522 -0.456 1.00 1.07 O ATOM 17 CB ALA A 2 6.571 8.963 -3.080 1.00 0.92 C ATOM 0 H ALA A 2 9.134 7.645 -2.250 1.00 1.12 H new ATOM 0 HA ALA A 2 8.244 10.284 -3.071 1.00 0.91 H new ATOM 0 HB1 ALA A 2 5.871 9.744 -2.782 1.00 0.92 H new ATOM 0 HB2 ALA A 2 6.564 8.864 -4.165 1.00 0.92 H new ATOM 0 HB3 ALA A 2 6.274 8.017 -2.628 1.00 0.92 H new ATOM 23 N THR A 3 7.534 10.505 -0.572 1.00 0.76 N ATOM 24 CA THR A 3 7.514 10.627 0.856 1.00 0.76 C ATOM 25 C THR A 3 6.169 10.082 1.401 1.00 0.56 C ATOM 26 O THR A 3 5.264 9.865 0.622 1.00 0.48 O ATOM 27 CB THR A 3 7.853 12.075 1.286 1.00 0.97 C ATOM 28 OG1 THR A 3 8.995 12.505 0.517 1.00 1.45 O ATOM 29 CG2 THR A 3 8.231 12.166 2.760 1.00 1.57 C ATOM 0 H THR A 3 7.165 11.306 -1.084 1.00 0.76 H new ATOM 0 HA THR A 3 8.294 10.014 1.307 1.00 0.76 H new ATOM 0 HB THR A 3 6.972 12.695 1.119 1.00 0.97 H new ATOM 0 HG1 THR A 3 9.232 13.422 0.768 1.00 1.45 H new ATOM 0 HG21 THR A 3 8.460 13.201 3.014 1.00 1.57 H new ATOM 0 HG22 THR A 3 7.398 11.818 3.371 1.00 1.57 H new ATOM 0 HG23 THR A 3 9.105 11.544 2.950 1.00 1.57 H new ATOM 37 N GLN A 4 6.054 9.899 2.718 1.00 0.58 N ATOM 38 CA GLN A 4 4.932 9.195 3.371 1.00 0.52 C ATOM 39 C GLN A 4 3.514 9.551 2.853 1.00 0.49 C ATOM 40 O GLN A 4 2.740 8.641 2.521 1.00 0.51 O ATOM 41 CB GLN A 4 5.040 9.326 4.888 1.00 0.65 C ATOM 42 CG GLN A 4 3.965 8.592 5.655 1.00 1.14 C ATOM 43 CD GLN A 4 4.217 8.591 7.139 1.00 1.21 C ATOM 44 OE1 GLN A 4 4.856 7.679 7.674 1.00 1.64 O ATOM 45 NE2 GLN A 4 3.746 9.591 7.812 1.00 1.76 N ATOM 0 H GLN A 4 6.750 10.241 3.381 1.00 0.58 H new ATOM 0 HA GLN A 4 5.043 8.149 3.084 1.00 0.52 H new ATOM 0 HB2 GLN A 4 6.014 8.953 5.204 1.00 0.65 H new ATOM 0 HB3 GLN A 4 5.002 10.383 5.153 1.00 0.65 H new ATOM 0 HG2 GLN A 4 2.999 9.055 5.454 1.00 1.14 H new ATOM 0 HG3 GLN A 4 3.906 7.564 5.299 1.00 1.14 H new ATOM 0 HE21 GLN A 4 3.223 10.326 7.335 1.00 1.76 H new ATOM 0 HE22 GLN A 4 3.898 9.645 8.819 1.00 1.76 H new ATOM 54 N GLU A 5 3.190 10.833 2.763 1.00 0.53 N ATOM 55 CA GLU A 5 1.868 11.258 2.275 1.00 0.58 C ATOM 56 C GLU A 5 1.706 10.826 0.808 1.00 0.53 C ATOM 57 O GLU A 5 0.714 10.194 0.435 1.00 0.60 O ATOM 58 CB GLU A 5 1.722 12.784 2.395 1.00 0.72 C ATOM 59 CG GLU A 5 0.327 13.332 2.101 1.00 1.48 C ATOM 60 CD GLU A 5 -0.691 12.965 3.161 1.00 2.18 C ATOM 61 OE1 GLU A 5 -0.790 13.653 4.190 1.00 2.49 O ATOM 62 OE2 GLU A 5 -1.407 11.943 2.987 1.00 3.05 O ATOM 0 H GLU A 5 3.814 11.599 3.017 1.00 0.53 H new ATOM 0 HA GLU A 5 1.092 10.788 2.880 1.00 0.58 H new ATOM 0 HB2 GLU A 5 2.006 13.081 3.405 1.00 0.72 H new ATOM 0 HB3 GLU A 5 2.430 13.255 1.713 1.00 0.72 H new ATOM 0 HG2 GLU A 5 0.380 14.417 2.017 1.00 1.48 H new ATOM 0 HG3 GLU A 5 -0.010 12.953 1.136 1.00 1.48 H new ATOM 69 N GLU A 6 2.720 11.120 0.000 1.00 0.50 N ATOM 70 CA GLU A 6 2.722 10.771 -1.415 1.00 0.50 C ATOM 71 C GLU A 6 2.729 9.260 -1.617 1.00 0.42 C ATOM 72 O GLU A 6 2.217 8.772 -2.614 1.00 0.43 O ATOM 73 CB GLU A 6 3.895 11.400 -2.191 1.00 0.59 C ATOM 74 CG GLU A 6 3.952 12.923 -2.184 1.00 1.06 C ATOM 75 CD GLU A 6 4.548 13.500 -0.928 1.00 1.75 C ATOM 76 OE1 GLU A 6 3.802 13.675 0.057 1.00 2.53 O ATOM 77 OE2 GLU A 6 5.765 13.782 -0.890 1.00 2.16 O ATOM 0 H GLU A 6 3.562 11.606 0.308 1.00 0.50 H new ATOM 0 HA GLU A 6 1.799 11.186 -1.819 1.00 0.50 H new ATOM 0 HB2 GLU A 6 4.828 11.018 -1.776 1.00 0.59 H new ATOM 0 HB3 GLU A 6 3.845 11.062 -3.226 1.00 0.59 H new ATOM 0 HG2 GLU A 6 4.536 13.260 -3.041 1.00 1.06 H new ATOM 0 HG3 GLU A 6 2.943 13.316 -2.311 1.00 1.06 H new ATOM 84 N ILE A 7 3.330 8.527 -0.680 1.00 0.36 N ATOM 85 CA ILE A 7 3.307 7.078 -0.718 1.00 0.33 C ATOM 86 C ILE A 7 1.844 6.606 -0.676 1.00 0.30 C ATOM 87 O ILE A 7 1.404 5.859 -1.539 1.00 0.30 O ATOM 88 CB ILE A 7 4.109 6.431 0.464 1.00 0.36 C ATOM 89 CG1 ILE A 7 5.622 6.711 0.338 1.00 0.40 C ATOM 90 CG2 ILE A 7 3.867 4.921 0.526 1.00 0.40 C ATOM 91 CD1 ILE A 7 6.283 6.087 -0.886 1.00 0.45 C ATOM 0 H ILE A 7 3.837 8.920 0.113 1.00 0.36 H new ATOM 0 HA ILE A 7 3.792 6.758 -1.640 1.00 0.33 H new ATOM 0 HB ILE A 7 3.749 6.887 1.386 1.00 0.36 H new ATOM 0 HG12 ILE A 7 5.777 7.789 0.308 1.00 0.40 H new ATOM 0 HG13 ILE A 7 6.122 6.341 1.233 1.00 0.40 H new ATOM 0 HG21 ILE A 7 4.434 4.495 1.354 1.00 0.40 H new ATOM 0 HG22 ILE A 7 2.805 4.729 0.677 1.00 0.40 H new ATOM 0 HG23 ILE A 7 4.190 4.462 -0.409 1.00 0.40 H new ATOM 0 HD11 ILE A 7 7.344 6.336 -0.893 1.00 0.45 H new ATOM 0 HD12 ILE A 7 6.164 5.004 -0.851 1.00 0.45 H new ATOM 0 HD13 ILE A 7 5.814 6.475 -1.790 1.00 0.45 H new ATOM 103 N VAL A 8 1.097 7.078 0.325 1.00 0.31 N ATOM 104 CA VAL A 8 -0.326 6.731 0.469 1.00 0.35 C ATOM 105 C VAL A 8 -1.107 7.183 -0.769 1.00 0.34 C ATOM 106 O VAL A 8 -1.897 6.418 -1.327 1.00 0.36 O ATOM 107 CB VAL A 8 -0.953 7.381 1.732 1.00 0.45 C ATOM 108 CG1 VAL A 8 -2.417 7.024 1.840 1.00 0.57 C ATOM 109 CG2 VAL A 8 -0.244 6.925 2.974 1.00 0.49 C ATOM 0 H VAL A 8 1.451 7.702 1.050 1.00 0.31 H new ATOM 0 HA VAL A 8 -0.387 5.648 0.575 1.00 0.35 H new ATOM 0 HB VAL A 8 -0.848 8.462 1.636 1.00 0.45 H new ATOM 0 HG11 VAL A 8 -2.840 7.488 2.731 1.00 0.57 H new ATOM 0 HG12 VAL A 8 -2.945 7.384 0.957 1.00 0.57 H new ATOM 0 HG13 VAL A 8 -2.523 5.941 1.910 1.00 0.57 H new ATOM 0 HG21 VAL A 8 -0.700 7.393 3.846 1.00 0.49 H new ATOM 0 HG22 VAL A 8 -0.323 5.841 3.061 1.00 0.49 H new ATOM 0 HG23 VAL A 8 0.807 7.209 2.918 1.00 0.49 H new ATOM 119 N ALA A 9 -0.870 8.416 -1.185 1.00 0.37 N ATOM 120 CA ALA A 9 -1.508 8.991 -2.367 1.00 0.41 C ATOM 121 C ALA A 9 -1.257 8.128 -3.604 1.00 0.37 C ATOM 122 O ALA A 9 -2.165 7.891 -4.409 1.00 0.43 O ATOM 123 CB ALA A 9 -0.979 10.384 -2.597 1.00 0.48 C ATOM 0 H ALA A 9 -0.228 9.052 -0.713 1.00 0.37 H new ATOM 0 HA ALA A 9 -2.584 9.029 -2.195 1.00 0.41 H new ATOM 0 HB1 ALA A 9 -1.455 10.813 -3.479 1.00 0.48 H new ATOM 0 HB2 ALA A 9 -1.198 11.005 -1.728 1.00 0.48 H new ATOM 0 HB3 ALA A 9 0.099 10.343 -2.751 1.00 0.48 H new ATOM 129 N GLY A 10 -0.026 7.639 -3.727 1.00 0.33 N ATOM 130 CA GLY A 10 0.344 6.789 -4.823 1.00 0.34 C ATOM 131 C GLY A 10 -0.389 5.483 -4.742 1.00 0.31 C ATOM 132 O GLY A 10 -0.961 5.032 -5.729 1.00 0.37 O ATOM 0 H GLY A 10 0.729 7.827 -3.067 1.00 0.33 H new ATOM 0 HA2 GLY A 10 0.117 7.283 -5.768 1.00 0.34 H new ATOM 0 HA3 GLY A 10 1.419 6.611 -4.807 1.00 0.34 H new ATOM 136 N LEU A 11 -0.406 4.904 -3.539 1.00 0.26 N ATOM 137 CA LEU A 11 -1.108 3.649 -3.249 1.00 0.25 C ATOM 138 C LEU A 11 -2.560 3.752 -3.665 1.00 0.23 C ATOM 139 O LEU A 11 -3.082 2.892 -4.378 1.00 0.24 O ATOM 140 CB LEU A 11 -1.059 3.340 -1.741 1.00 0.28 C ATOM 141 CG LEU A 11 0.300 2.985 -1.143 1.00 0.30 C ATOM 142 CD1 LEU A 11 0.201 2.921 0.375 1.00 0.33 C ATOM 143 CD2 LEU A 11 0.775 1.646 -1.683 1.00 0.32 C ATOM 0 H LEU A 11 0.073 5.297 -2.729 1.00 0.26 H new ATOM 0 HA LEU A 11 -0.614 2.853 -3.807 1.00 0.25 H new ATOM 0 HB2 LEU A 11 -1.447 4.207 -1.206 1.00 0.28 H new ATOM 0 HB3 LEU A 11 -1.741 2.513 -1.544 1.00 0.28 H new ATOM 0 HG LEU A 11 1.018 3.756 -1.422 1.00 0.30 H new ATOM 0 HD11 LEU A 11 1.175 2.667 0.793 1.00 0.33 H new ATOM 0 HD12 LEU A 11 -0.118 3.890 0.760 1.00 0.33 H new ATOM 0 HD13 LEU A 11 -0.526 2.160 0.660 1.00 0.33 H new ATOM 0 HD21 LEU A 11 1.745 1.403 -1.250 1.00 0.32 H new ATOM 0 HD22 LEU A 11 0.055 0.871 -1.419 1.00 0.32 H new ATOM 0 HD23 LEU A 11 0.866 1.703 -2.768 1.00 0.32 H new ATOM 155 N ALA A 12 -3.184 4.836 -3.253 1.00 0.23 N ATOM 156 CA ALA A 12 -4.582 5.096 -3.498 1.00 0.23 C ATOM 157 C ALA A 12 -4.940 5.122 -4.967 1.00 0.21 C ATOM 158 O ALA A 12 -6.061 4.810 -5.312 1.00 0.24 O ATOM 159 CB ALA A 12 -4.999 6.378 -2.854 1.00 0.28 C ATOM 0 H ALA A 12 -2.720 5.576 -2.727 1.00 0.23 H new ATOM 0 HA ALA A 12 -5.125 4.262 -3.053 1.00 0.23 H new ATOM 0 HB1 ALA A 12 -6.056 6.557 -3.050 1.00 0.28 H new ATOM 0 HB2 ALA A 12 -4.835 6.315 -1.778 1.00 0.28 H new ATOM 0 HB3 ALA A 12 -4.410 7.199 -3.263 1.00 0.28 H new ATOM 165 N GLU A 13 -4.005 5.474 -5.837 1.00 0.24 N ATOM 166 CA GLU A 13 -4.312 5.487 -7.253 1.00 0.29 C ATOM 167 C GLU A 13 -4.530 4.079 -7.762 1.00 0.28 C ATOM 168 O GLU A 13 -5.519 3.812 -8.469 1.00 0.37 O ATOM 169 CB GLU A 13 -3.274 6.219 -8.089 1.00 0.42 C ATOM 170 CG GLU A 13 -3.116 7.680 -7.726 1.00 0.94 C ATOM 171 CD GLU A 13 -2.335 8.439 -8.760 1.00 1.53 C ATOM 172 OE1 GLU A 13 -1.148 8.188 -8.919 1.00 1.55 O ATOM 173 OE2 GLU A 13 -2.926 9.276 -9.468 1.00 2.48 O ATOM 0 H GLU A 13 -3.053 5.747 -5.594 1.00 0.24 H new ATOM 0 HA GLU A 13 -5.237 6.052 -7.365 1.00 0.29 H new ATOM 0 HB2 GLU A 13 -2.312 5.720 -7.975 1.00 0.42 H new ATOM 0 HB3 GLU A 13 -3.549 6.143 -9.141 1.00 0.42 H new ATOM 0 HG2 GLU A 13 -4.101 8.133 -7.612 1.00 0.94 H new ATOM 0 HG3 GLU A 13 -2.614 7.761 -6.762 1.00 0.94 H new ATOM 180 N ILE A 14 -3.666 3.160 -7.362 1.00 0.24 N ATOM 181 CA ILE A 14 -3.839 1.794 -7.788 1.00 0.28 C ATOM 182 C ILE A 14 -4.981 1.178 -6.978 1.00 0.25 C ATOM 183 O ILE A 14 -5.749 0.383 -7.482 1.00 0.32 O ATOM 184 CB ILE A 14 -2.566 0.874 -7.682 1.00 0.35 C ATOM 185 CG1 ILE A 14 -1.310 1.492 -8.318 1.00 0.43 C ATOM 186 CG2 ILE A 14 -2.839 -0.463 -8.349 1.00 0.42 C ATOM 187 CD1 ILE A 14 -0.583 2.485 -7.446 1.00 0.44 C ATOM 0 H ILE A 14 -2.861 3.334 -6.760 1.00 0.24 H new ATOM 0 HA ILE A 14 -4.057 1.841 -8.855 1.00 0.28 H new ATOM 0 HB ILE A 14 -2.368 0.751 -6.617 1.00 0.35 H new ATOM 0 HG12 ILE A 14 -0.621 0.690 -8.583 1.00 0.43 H new ATOM 0 HG13 ILE A 14 -1.596 1.986 -9.247 1.00 0.43 H new ATOM 0 HG21 ILE A 14 -1.954 -1.095 -8.272 1.00 0.42 H new ATOM 0 HG22 ILE A 14 -3.678 -0.952 -7.854 1.00 0.42 H new ATOM 0 HG23 ILE A 14 -3.081 -0.303 -9.400 1.00 0.42 H new ATOM 0 HD11 ILE A 14 0.288 2.867 -7.978 1.00 0.44 H new ATOM 0 HD12 ILE A 14 -1.250 3.312 -7.202 1.00 0.44 H new ATOM 0 HD13 ILE A 14 -0.261 1.995 -6.527 1.00 0.44 H new ATOM 199 N VAL A 15 -5.126 1.599 -5.726 1.00 0.22 N ATOM 200 CA VAL A 15 -6.222 1.119 -4.900 1.00 0.22 C ATOM 201 C VAL A 15 -7.590 1.601 -5.464 1.00 0.22 C ATOM 202 O VAL A 15 -8.611 0.927 -5.337 1.00 0.25 O ATOM 203 CB VAL A 15 -6.051 1.466 -3.380 1.00 0.26 C ATOM 204 CG1 VAL A 15 -7.242 1.019 -2.594 1.00 0.30 C ATOM 205 CG2 VAL A 15 -4.841 0.776 -2.792 1.00 0.34 C ATOM 0 H VAL A 15 -4.504 2.265 -5.267 1.00 0.22 H new ATOM 0 HA VAL A 15 -6.202 0.030 -4.949 1.00 0.22 H new ATOM 0 HB VAL A 15 -5.934 2.548 -3.320 1.00 0.26 H new ATOM 0 HG11 VAL A 15 -7.100 1.271 -1.543 1.00 0.30 H new ATOM 0 HG12 VAL A 15 -8.134 1.520 -2.969 1.00 0.30 H new ATOM 0 HG13 VAL A 15 -7.361 -0.060 -2.696 1.00 0.30 H new ATOM 0 HG21 VAL A 15 -4.750 1.037 -1.738 1.00 0.34 H new ATOM 0 HG22 VAL A 15 -4.954 -0.304 -2.890 1.00 0.34 H new ATOM 0 HG23 VAL A 15 -3.945 1.097 -3.324 1.00 0.34 H new ATOM 215 N ASN A 16 -7.585 2.738 -6.125 1.00 0.24 N ATOM 216 CA ASN A 16 -8.772 3.245 -6.812 1.00 0.30 C ATOM 217 C ASN A 16 -9.046 2.409 -8.059 1.00 0.34 C ATOM 218 O ASN A 16 -10.178 2.177 -8.423 1.00 0.43 O ATOM 219 CB ASN A 16 -8.606 4.730 -7.179 1.00 0.37 C ATOM 220 CG ASN A 16 -9.776 5.287 -7.974 1.00 0.50 C ATOM 221 OD1 ASN A 16 -9.775 5.256 -9.208 1.00 0.95 O ATOM 222 ND2 ASN A 16 -10.748 5.820 -7.297 1.00 0.48 N ATOM 0 H ASN A 16 -6.766 3.341 -6.206 1.00 0.24 H new ATOM 0 HA ASN A 16 -9.624 3.164 -6.137 1.00 0.30 H new ATOM 0 HB2 ASN A 16 -8.487 5.312 -6.265 1.00 0.37 H new ATOM 0 HB3 ASN A 16 -7.691 4.854 -7.758 1.00 0.37 H new ATOM 0 HD21 ASN A 16 -11.544 6.231 -7.785 1.00 0.48 H new ATOM 0 HD22 ASN A 16 -10.715 5.828 -6.278 1.00 0.48 H new ATOM 229 N GLU A 17 -7.993 1.936 -8.673 1.00 0.37 N ATOM 230 CA GLU A 17 -8.090 1.072 -9.841 1.00 0.48 C ATOM 231 C GLU A 17 -8.632 -0.308 -9.415 1.00 0.47 C ATOM 232 O GLU A 17 -9.616 -0.810 -9.968 1.00 0.60 O ATOM 233 CB GLU A 17 -6.688 0.938 -10.480 1.00 0.63 C ATOM 234 CG GLU A 17 -6.590 0.009 -11.683 1.00 1.05 C ATOM 235 CD GLU A 17 -7.404 0.467 -12.862 1.00 1.51 C ATOM 236 OE1 GLU A 17 -6.891 1.246 -13.692 1.00 1.70 O ATOM 237 OE2 GLU A 17 -8.541 0.034 -13.007 1.00 2.11 O ATOM 0 H GLU A 17 -7.036 2.135 -8.383 1.00 0.37 H new ATOM 0 HA GLU A 17 -8.775 1.499 -10.574 1.00 0.48 H new ATOM 0 HB2 GLU A 17 -6.352 1.930 -10.783 1.00 0.63 H new ATOM 0 HB3 GLU A 17 -5.994 0.586 -9.716 1.00 0.63 H new ATOM 0 HG2 GLU A 17 -5.546 -0.075 -11.983 1.00 1.05 H new ATOM 0 HG3 GLU A 17 -6.919 -0.988 -11.390 1.00 1.05 H new ATOM 244 N ILE A 18 -8.004 -0.881 -8.403 1.00 0.39 N ATOM 245 CA ILE A 18 -8.346 -2.215 -7.905 1.00 0.43 C ATOM 246 C ILE A 18 -9.700 -2.226 -7.190 1.00 0.44 C ATOM 247 O ILE A 18 -10.579 -3.001 -7.535 1.00 0.53 O ATOM 248 CB ILE A 18 -7.251 -2.703 -6.905 1.00 0.44 C ATOM 249 CG1 ILE A 18 -5.882 -2.749 -7.587 1.00 0.52 C ATOM 250 CG2 ILE A 18 -7.596 -4.063 -6.301 1.00 0.50 C ATOM 251 CD1 ILE A 18 -5.826 -3.648 -8.801 1.00 0.71 C ATOM 0 H ILE A 18 -7.238 -0.437 -7.897 1.00 0.39 H new ATOM 0 HA ILE A 18 -8.403 -2.879 -8.767 1.00 0.43 H new ATOM 0 HB ILE A 18 -7.212 -1.983 -6.087 1.00 0.44 H new ATOM 0 HG12 ILE A 18 -5.602 -1.738 -7.884 1.00 0.52 H new ATOM 0 HG13 ILE A 18 -5.139 -3.086 -6.864 1.00 0.52 H new ATOM 0 HG21 ILE A 18 -6.808 -4.365 -5.611 1.00 0.50 H new ATOM 0 HG22 ILE A 18 -8.542 -3.993 -5.764 1.00 0.50 H new ATOM 0 HG23 ILE A 18 -7.685 -4.803 -7.097 1.00 0.50 H new ATOM 0 HD11 ILE A 18 -4.822 -3.624 -9.225 1.00 0.71 H new ATOM 0 HD12 ILE A 18 -6.073 -4.669 -8.509 1.00 0.71 H new ATOM 0 HD13 ILE A 18 -6.543 -3.300 -9.545 1.00 0.71 H new ATOM 263 N ALA A 19 -9.860 -1.358 -6.225 1.00 0.40 N ATOM 264 CA ALA A 19 -11.053 -1.357 -5.406 1.00 0.46 C ATOM 265 C ALA A 19 -11.998 -0.243 -5.813 1.00 0.45 C ATOM 266 O ALA A 19 -13.179 -0.476 -6.068 1.00 0.68 O ATOM 267 CB ALA A 19 -10.674 -1.247 -3.941 1.00 0.52 C ATOM 0 H ALA A 19 -9.179 -0.639 -5.983 1.00 0.40 H new ATOM 0 HA ALA A 19 -11.580 -2.299 -5.559 1.00 0.46 H new ATOM 0 HB1 ALA A 19 -11.577 -1.247 -3.331 1.00 0.52 H new ATOM 0 HB2 ALA A 19 -10.048 -2.095 -3.663 1.00 0.52 H new ATOM 0 HB3 ALA A 19 -10.124 -0.320 -3.776 1.00 0.52 H new ATOM 273 N GLY A 20 -11.479 0.954 -5.904 1.00 0.44 N ATOM 274 CA GLY A 20 -12.316 2.077 -6.292 1.00 0.46 C ATOM 275 C GLY A 20 -12.629 3.010 -5.149 1.00 0.52 C ATOM 276 O GLY A 20 -13.757 3.473 -5.008 1.00 0.93 O ATOM 0 H GLY A 20 -10.502 1.182 -5.721 1.00 0.44 H new ATOM 0 HA2 GLY A 20 -11.817 2.637 -7.083 1.00 0.46 H new ATOM 0 HA3 GLY A 20 -13.249 1.699 -6.709 1.00 0.46 H new ATOM 280 N ILE A 21 -11.646 3.284 -4.331 1.00 0.38 N ATOM 281 CA ILE A 21 -11.821 4.194 -3.209 1.00 0.39 C ATOM 282 C ILE A 21 -11.479 5.622 -3.594 1.00 0.43 C ATOM 283 O ILE A 21 -10.780 5.837 -4.586 1.00 0.50 O ATOM 284 CB ILE A 21 -10.990 3.759 -1.957 1.00 0.39 C ATOM 285 CG1 ILE A 21 -9.552 3.319 -2.308 1.00 0.41 C ATOM 286 CG2 ILE A 21 -11.703 2.682 -1.172 1.00 0.60 C ATOM 287 CD1 ILE A 21 -8.613 4.406 -2.812 1.00 0.43 C ATOM 0 H ILE A 21 -10.708 2.892 -4.415 1.00 0.38 H new ATOM 0 HA ILE A 21 -12.876 4.149 -2.939 1.00 0.39 H new ATOM 0 HB ILE A 21 -10.902 4.646 -1.330 1.00 0.39 H new ATOM 0 HG12 ILE A 21 -9.107 2.868 -1.421 1.00 0.41 H new ATOM 0 HG13 ILE A 21 -9.610 2.539 -3.067 1.00 0.41 H new ATOM 0 HG21 ILE A 21 -11.100 2.401 -0.308 1.00 0.60 H new ATOM 0 HG22 ILE A 21 -12.669 3.057 -0.834 1.00 0.60 H new ATOM 0 HG23 ILE A 21 -11.855 1.809 -1.807 1.00 0.60 H new ATOM 0 HD11 ILE A 21 -7.635 3.973 -3.024 1.00 0.43 H new ATOM 0 HD12 ILE A 21 -9.020 4.845 -3.723 1.00 0.43 H new ATOM 0 HD13 ILE A 21 -8.510 5.179 -2.051 1.00 0.43 H new ATOM 299 N PRO A 22 -11.981 6.612 -2.855 1.00 0.52 N ATOM 300 CA PRO A 22 -11.595 7.990 -3.059 1.00 0.60 C ATOM 301 C PRO A 22 -10.142 8.177 -2.623 1.00 0.55 C ATOM 302 O PRO A 22 -9.779 7.843 -1.484 1.00 0.52 O ATOM 303 CB PRO A 22 -12.537 8.787 -2.136 1.00 0.74 C ATOM 304 CG PRO A 22 -13.613 7.829 -1.752 1.00 0.75 C ATOM 305 CD PRO A 22 -12.981 6.476 -1.782 1.00 0.63 C ATOM 0 HA PRO A 22 -11.668 8.308 -4.099 1.00 0.60 H new ATOM 0 HB2 PRO A 22 -12.008 9.157 -1.258 1.00 0.74 H new ATOM 0 HB3 PRO A 22 -12.949 9.656 -2.649 1.00 0.74 H new ATOM 0 HG2 PRO A 22 -14.004 8.056 -0.760 1.00 0.75 H new ATOM 0 HG3 PRO A 22 -14.452 7.884 -2.446 1.00 0.75 H new ATOM 0 HD2 PRO A 22 -12.519 6.223 -0.828 1.00 0.63 H new ATOM 0 HD3 PRO A 22 -13.708 5.694 -2.002 1.00 0.63 H new ATOM 313 N VAL A 23 -9.326 8.683 -3.522 1.00 0.62 N ATOM 314 CA VAL A 23 -7.908 8.909 -3.298 1.00 0.65 C ATOM 315 C VAL A 23 -7.640 9.772 -2.035 1.00 0.73 C ATOM 316 O VAL A 23 -6.651 9.587 -1.343 1.00 1.02 O ATOM 317 CB VAL A 23 -7.276 9.562 -4.563 1.00 0.78 C ATOM 318 CG1 VAL A 23 -7.909 10.910 -4.868 1.00 1.48 C ATOM 319 CG2 VAL A 23 -5.774 9.681 -4.442 1.00 1.35 C ATOM 0 H VAL A 23 -9.635 8.957 -4.455 1.00 0.62 H new ATOM 0 HA VAL A 23 -7.439 7.942 -3.117 1.00 0.65 H new ATOM 0 HB VAL A 23 -7.484 8.899 -5.403 1.00 0.78 H new ATOM 0 HG11 VAL A 23 -7.444 11.337 -5.757 1.00 1.48 H new ATOM 0 HG12 VAL A 23 -8.977 10.779 -5.044 1.00 1.48 H new ATOM 0 HG13 VAL A 23 -7.760 11.581 -4.022 1.00 1.48 H new ATOM 0 HG21 VAL A 23 -5.372 10.141 -5.344 1.00 1.35 H new ATOM 0 HG22 VAL A 23 -5.526 10.298 -3.578 1.00 1.35 H new ATOM 0 HG23 VAL A 23 -5.339 8.689 -4.316 1.00 1.35 H new ATOM 329 N GLU A 24 -8.563 10.655 -1.720 1.00 0.66 N ATOM 330 CA GLU A 24 -8.418 11.550 -0.592 1.00 0.76 C ATOM 331 C GLU A 24 -8.967 10.936 0.701 1.00 0.69 C ATOM 332 O GLU A 24 -8.829 11.518 1.782 1.00 0.80 O ATOM 333 CB GLU A 24 -9.109 12.872 -0.899 1.00 0.99 C ATOM 334 CG GLU A 24 -10.566 12.719 -1.289 1.00 1.22 C ATOM 335 CD GLU A 24 -11.194 14.025 -1.653 1.00 1.54 C ATOM 336 OE1 GLU A 24 -11.744 14.692 -0.758 1.00 2.03 O ATOM 337 OE2 GLU A 24 -11.166 14.406 -2.837 1.00 1.89 O ATOM 0 H GLU A 24 -9.434 10.773 -2.238 1.00 0.66 H new ATOM 0 HA GLU A 24 -7.354 11.726 -0.432 1.00 0.76 H new ATOM 0 HB2 GLU A 24 -9.042 13.519 -0.025 1.00 0.99 H new ATOM 0 HB3 GLU A 24 -8.576 13.372 -1.707 1.00 0.99 H new ATOM 0 HG2 GLU A 24 -10.644 12.033 -2.132 1.00 1.22 H new ATOM 0 HG3 GLU A 24 -11.117 12.271 -0.462 1.00 1.22 H new ATOM 344 N ASP A 25 -9.567 9.760 0.604 1.00 0.60 N ATOM 345 CA ASP A 25 -10.137 9.125 1.781 1.00 0.64 C ATOM 346 C ASP A 25 -9.071 8.354 2.506 1.00 0.55 C ATOM 347 O ASP A 25 -8.915 8.472 3.724 1.00 0.58 O ATOM 348 CB ASP A 25 -11.301 8.202 1.434 1.00 0.72 C ATOM 349 CG ASP A 25 -11.967 7.662 2.688 1.00 0.90 C ATOM 350 OD1 ASP A 25 -12.693 8.425 3.370 1.00 1.07 O ATOM 351 OD2 ASP A 25 -11.785 6.483 3.017 1.00 0.98 O ATOM 0 H ASP A 25 -9.671 9.233 -0.263 1.00 0.60 H new ATOM 0 HA ASP A 25 -10.529 9.914 2.423 1.00 0.64 H new ATOM 0 HB2 ASP A 25 -12.033 8.745 0.835 1.00 0.72 H new ATOM 0 HB3 ASP A 25 -10.942 7.373 0.824 1.00 0.72 H new ATOM 356 N VAL A 26 -8.318 7.608 1.754 1.00 0.51 N ATOM 357 CA VAL A 26 -7.232 6.838 2.288 1.00 0.47 C ATOM 358 C VAL A 26 -6.004 7.701 2.503 1.00 0.47 C ATOM 359 O VAL A 26 -5.328 8.126 1.563 1.00 0.51 O ATOM 360 CB VAL A 26 -6.934 5.571 1.431 1.00 0.51 C ATOM 361 CG1 VAL A 26 -6.919 5.877 -0.037 1.00 0.73 C ATOM 362 CG2 VAL A 26 -5.628 4.894 1.851 1.00 0.70 C ATOM 0 H VAL A 26 -8.440 7.515 0.746 1.00 0.51 H new ATOM 0 HA VAL A 26 -7.538 6.470 3.267 1.00 0.47 H new ATOM 0 HB VAL A 26 -7.750 4.874 1.618 1.00 0.51 H new ATOM 0 HG11 VAL A 26 -6.708 4.966 -0.596 1.00 0.73 H new ATOM 0 HG12 VAL A 26 -7.891 6.270 -0.337 1.00 0.73 H new ATOM 0 HG13 VAL A 26 -6.148 6.618 -0.246 1.00 0.73 H new ATOM 0 HG21 VAL A 26 -5.457 4.015 1.229 1.00 0.70 H new ATOM 0 HG22 VAL A 26 -4.800 5.592 1.728 1.00 0.70 H new ATOM 0 HG23 VAL A 26 -5.695 4.591 2.896 1.00 0.70 H new ATOM 372 N LYS A 27 -5.820 8.052 3.735 1.00 0.49 N ATOM 373 CA LYS A 27 -4.683 8.788 4.183 1.00 0.54 C ATOM 374 C LYS A 27 -3.934 7.920 5.183 1.00 0.47 C ATOM 375 O LYS A 27 -4.203 6.723 5.249 1.00 0.51 O ATOM 376 CB LYS A 27 -5.136 10.115 4.783 1.00 0.65 C ATOM 377 CG LYS A 27 -5.650 11.093 3.743 1.00 0.83 C ATOM 378 CD LYS A 27 -6.107 12.385 4.371 1.00 1.53 C ATOM 379 CE LYS A 27 -6.421 13.433 3.313 1.00 2.02 C ATOM 380 NZ LYS A 27 -5.208 13.851 2.569 1.00 2.83 N ATOM 0 H LYS A 27 -6.479 7.827 4.481 1.00 0.49 H new ATOM 0 HA LYS A 27 -4.011 9.030 3.360 1.00 0.54 H new ATOM 0 HB2 LYS A 27 -5.921 9.927 5.516 1.00 0.65 H new ATOM 0 HB3 LYS A 27 -4.302 10.568 5.319 1.00 0.65 H new ATOM 0 HG2 LYS A 27 -4.863 11.299 3.017 1.00 0.83 H new ATOM 0 HG3 LYS A 27 -6.478 10.641 3.196 1.00 0.83 H new ATOM 0 HD2 LYS A 27 -6.993 12.203 4.980 1.00 1.53 H new ATOM 0 HD3 LYS A 27 -5.333 12.761 5.040 1.00 1.53 H new ATOM 0 HE2 LYS A 27 -7.156 13.034 2.614 1.00 2.02 H new ATOM 0 HE3 LYS A 27 -6.873 14.304 3.788 1.00 2.02 H new ATOM 0 HZ1 LYS A 27 -5.385 14.763 2.101 1.00 2.83 H new ATOM 0 HZ2 LYS A 27 -4.412 13.950 3.231 1.00 2.83 H new ATOM 0 HZ3 LYS A 27 -4.976 13.134 1.852 1.00 2.83 H new ATOM 394 N LEU A 28 -3.017 8.492 5.950 1.00 0.49 N ATOM 395 CA LEU A 28 -2.215 7.715 6.917 1.00 0.47 C ATOM 396 C LEU A 28 -3.029 6.908 7.936 1.00 0.50 C ATOM 397 O LEU A 28 -2.554 5.881 8.432 1.00 0.56 O ATOM 398 CB LEU A 28 -1.138 8.559 7.618 1.00 0.54 C ATOM 399 CG LEU A 28 0.243 8.612 6.939 1.00 0.53 C ATOM 400 CD1 LEU A 28 0.814 7.208 6.799 1.00 1.07 C ATOM 401 CD2 LEU A 28 0.192 9.306 5.590 1.00 0.99 C ATOM 0 H LEU A 28 -2.801 9.489 5.930 1.00 0.49 H new ATOM 0 HA LEU A 28 -1.713 6.977 6.291 1.00 0.47 H new ATOM 0 HB2 LEU A 28 -1.511 9.579 7.712 1.00 0.54 H new ATOM 0 HB3 LEU A 28 -1.007 8.173 8.629 1.00 0.54 H new ATOM 0 HG LEU A 28 0.900 9.203 7.577 1.00 0.53 H new ATOM 0 HD11 LEU A 28 1.791 7.259 6.318 1.00 1.07 H new ATOM 0 HD12 LEU A 28 0.919 6.758 7.786 1.00 1.07 H new ATOM 0 HD13 LEU A 28 0.142 6.601 6.193 1.00 1.07 H new ATOM 0 HD21 LEU A 28 1.189 9.319 5.150 1.00 0.99 H new ATOM 0 HD22 LEU A 28 -0.489 8.769 4.930 1.00 0.99 H new ATOM 0 HD23 LEU A 28 -0.160 10.329 5.720 1.00 0.99 H new ATOM 413 N ASP A 29 -4.230 7.333 8.239 1.00 0.56 N ATOM 414 CA ASP A 29 -5.066 6.589 9.181 1.00 0.65 C ATOM 415 C ASP A 29 -5.960 5.621 8.436 1.00 0.61 C ATOM 416 O ASP A 29 -7.174 5.813 8.352 1.00 1.03 O ATOM 417 CB ASP A 29 -5.907 7.508 10.074 1.00 0.87 C ATOM 418 CG ASP A 29 -5.073 8.422 10.919 1.00 1.73 C ATOM 419 OD1 ASP A 29 -4.663 8.016 12.027 1.00 2.34 O ATOM 420 OD2 ASP A 29 -4.812 9.576 10.495 1.00 2.47 O ATOM 0 H ASP A 29 -4.657 8.178 7.859 1.00 0.56 H new ATOM 0 HA ASP A 29 -4.394 6.034 9.836 1.00 0.65 H new ATOM 0 HB2 ASP A 29 -6.572 8.105 9.449 1.00 0.87 H new ATOM 0 HB3 ASP A 29 -6.539 6.899 10.721 1.00 0.87 H new ATOM 425 N LYS A 30 -5.330 4.666 7.786 1.00 0.43 N ATOM 426 CA LYS A 30 -5.993 3.628 7.030 1.00 0.39 C ATOM 427 C LYS A 30 -5.265 2.313 7.124 1.00 0.38 C ATOM 428 O LYS A 30 -4.087 2.251 7.445 1.00 0.57 O ATOM 429 CB LYS A 30 -6.074 4.020 5.555 1.00 0.44 C ATOM 430 CG LYS A 30 -7.076 5.081 5.281 1.00 0.51 C ATOM 431 CD LYS A 30 -8.472 4.486 5.230 1.00 0.75 C ATOM 432 CE LYS A 30 -9.562 5.535 5.104 1.00 0.98 C ATOM 433 NZ LYS A 30 -9.711 6.327 6.338 1.00 1.06 N ATOM 0 H LYS A 30 -4.313 4.589 7.769 1.00 0.43 H new ATOM 0 HA LYS A 30 -6.990 3.514 7.456 1.00 0.39 H new ATOM 0 HB2 LYS A 30 -5.094 4.362 5.223 1.00 0.44 H new ATOM 0 HB3 LYS A 30 -6.320 3.137 4.965 1.00 0.44 H new ATOM 0 HG2 LYS A 30 -7.027 5.846 6.056 1.00 0.51 H new ATOM 0 HG3 LYS A 30 -6.847 5.571 4.335 1.00 0.51 H new ATOM 0 HD2 LYS A 30 -8.537 3.800 4.386 1.00 0.75 H new ATOM 0 HD3 LYS A 30 -8.644 3.899 6.132 1.00 0.75 H new ATOM 0 HE2 LYS A 30 -9.331 6.200 4.272 1.00 0.98 H new ATOM 0 HE3 LYS A 30 -10.508 5.048 4.869 1.00 0.98 H new ATOM 0 HZ1 LYS A 30 -10.560 6.924 6.267 1.00 1.06 H new ATOM 0 HZ2 LYS A 30 -9.805 5.687 7.152 1.00 1.06 H new ATOM 0 HZ3 LYS A 30 -8.873 6.930 6.467 1.00 1.06 H new ATOM 447 N SER A 31 -5.982 1.292 6.818 1.00 0.46 N ATOM 448 CA SER A 31 -5.504 -0.035 6.675 1.00 0.44 C ATOM 449 C SER A 31 -6.258 -0.577 5.491 1.00 0.45 C ATOM 450 O SER A 31 -7.414 -0.180 5.277 1.00 0.57 O ATOM 451 CB SER A 31 -5.732 -0.852 7.952 1.00 0.49 C ATOM 452 OG SER A 31 -5.406 -2.218 7.768 1.00 1.31 O ATOM 0 H SER A 31 -6.985 1.367 6.650 1.00 0.46 H new ATOM 0 HA SER A 31 -4.427 -0.082 6.515 1.00 0.44 H new ATOM 0 HB2 SER A 31 -5.128 -0.440 8.760 1.00 0.49 H new ATOM 0 HB3 SER A 31 -6.775 -0.765 8.258 1.00 0.49 H new ATOM 0 HG SER A 31 -4.443 -2.345 7.898 1.00 1.31 H new ATOM 458 N PHE A 32 -5.662 -1.475 4.769 1.00 0.41 N ATOM 459 CA PHE A 32 -6.143 -1.854 3.454 1.00 0.46 C ATOM 460 C PHE A 32 -7.472 -2.562 3.468 1.00 0.55 C ATOM 461 O PHE A 32 -8.371 -2.202 2.722 1.00 1.03 O ATOM 462 CB PHE A 32 -5.078 -2.634 2.713 1.00 0.51 C ATOM 463 CG PHE A 32 -3.837 -1.816 2.461 1.00 0.50 C ATOM 464 CD1 PHE A 32 -2.811 -1.793 3.393 1.00 0.52 C ATOM 465 CD2 PHE A 32 -3.691 -1.077 1.288 1.00 0.55 C ATOM 466 CE1 PHE A 32 -1.671 -1.050 3.171 1.00 0.58 C ATOM 467 CE2 PHE A 32 -2.550 -0.335 1.065 1.00 0.59 C ATOM 468 CZ PHE A 32 -1.560 -0.295 1.985 1.00 0.60 C ATOM 0 H PHE A 32 -4.824 -1.974 5.066 1.00 0.41 H new ATOM 0 HA PHE A 32 -6.338 -0.930 2.910 1.00 0.46 H new ATOM 0 HB2 PHE A 32 -4.814 -3.521 3.289 1.00 0.51 H new ATOM 0 HB3 PHE A 32 -5.481 -2.980 1.761 1.00 0.51 H new ATOM 0 HD1 PHE A 32 -2.906 -2.364 4.305 1.00 0.52 H new ATOM 0 HD2 PHE A 32 -4.478 -1.086 0.548 1.00 0.55 H new ATOM 0 HE1 PHE A 32 -0.872 -1.046 3.897 1.00 0.58 H new ATOM 0 HE2 PHE A 32 -2.446 0.221 0.145 1.00 0.59 H new ATOM 0 HZ PHE A 32 -0.685 0.314 1.812 1.00 0.60 H new ATOM 478 N THR A 33 -7.635 -3.501 4.319 1.00 0.47 N ATOM 479 CA THR A 33 -8.875 -4.192 4.348 1.00 0.50 C ATOM 480 C THR A 33 -9.534 -4.044 5.710 1.00 0.60 C ATOM 481 O THR A 33 -10.480 -4.749 6.061 1.00 1.13 O ATOM 482 CB THR A 33 -8.687 -5.667 3.932 1.00 0.65 C ATOM 483 OG1 THR A 33 -9.951 -6.298 3.674 1.00 1.37 O ATOM 484 CG2 THR A 33 -7.904 -6.450 4.973 1.00 1.21 C ATOM 0 H THR A 33 -6.940 -3.810 4.998 1.00 0.47 H new ATOM 0 HA THR A 33 -9.551 -3.745 3.619 1.00 0.50 H new ATOM 0 HB THR A 33 -8.107 -5.668 3.009 1.00 0.65 H new ATOM 0 HG1 THR A 33 -10.359 -5.899 2.877 1.00 1.37 H new ATOM 0 HG21 THR A 33 -7.793 -7.483 4.644 1.00 1.21 H new ATOM 0 HG22 THR A 33 -6.919 -6.002 5.100 1.00 1.21 H new ATOM 0 HG23 THR A 33 -8.438 -6.427 5.923 1.00 1.21 H new ATOM 492 N ASP A 34 -9.096 -3.056 6.433 1.00 0.55 N ATOM 493 CA ASP A 34 -9.636 -2.824 7.750 1.00 0.60 C ATOM 494 C ASP A 34 -10.241 -1.444 7.867 1.00 0.58 C ATOM 495 O ASP A 34 -11.319 -1.291 8.415 1.00 0.75 O ATOM 496 CB ASP A 34 -8.589 -3.069 8.828 1.00 0.72 C ATOM 497 CG ASP A 34 -9.124 -2.846 10.223 1.00 1.46 C ATOM 498 OD1 ASP A 34 -10.068 -3.547 10.629 1.00 1.58 O ATOM 499 OD2 ASP A 34 -8.580 -2.005 10.942 1.00 2.31 O ATOM 0 H ASP A 34 -8.372 -2.400 6.141 1.00 0.55 H new ATOM 0 HA ASP A 34 -10.440 -3.543 7.905 1.00 0.60 H new ATOM 0 HB2 ASP A 34 -8.220 -4.091 8.744 1.00 0.72 H new ATOM 0 HB3 ASP A 34 -7.739 -2.408 8.660 1.00 0.72 H new ATOM 504 N ASP A 35 -9.561 -0.443 7.340 1.00 0.48 N ATOM 505 CA ASP A 35 -10.090 0.932 7.395 1.00 0.50 C ATOM 506 C ASP A 35 -10.619 1.296 5.999 1.00 0.56 C ATOM 507 O ASP A 35 -11.479 2.155 5.836 1.00 0.86 O ATOM 508 CB ASP A 35 -8.977 1.914 7.820 1.00 0.47 C ATOM 509 CG ASP A 35 -9.468 3.183 8.532 1.00 0.99 C ATOM 510 OD1 ASP A 35 -10.012 4.104 7.891 1.00 1.67 O ATOM 511 OD2 ASP A 35 -9.281 3.284 9.762 1.00 1.47 O ATOM 0 H ASP A 35 -8.658 -0.539 6.875 1.00 0.48 H new ATOM 0 HA ASP A 35 -10.894 0.997 8.128 1.00 0.50 H new ATOM 0 HB2 ASP A 35 -8.284 1.391 8.479 1.00 0.47 H new ATOM 0 HB3 ASP A 35 -8.414 2.207 6.934 1.00 0.47 H new ATOM 516 N LEU A 36 -10.089 0.604 4.986 1.00 0.44 N ATOM 517 CA LEU A 36 -10.494 0.792 3.603 1.00 0.49 C ATOM 518 C LEU A 36 -11.504 -0.258 3.207 1.00 0.53 C ATOM 519 O LEU A 36 -11.829 -1.145 3.991 1.00 0.64 O ATOM 520 CB LEU A 36 -9.293 0.713 2.658 1.00 0.51 C ATOM 521 CG LEU A 36 -8.391 1.926 2.561 1.00 0.59 C ATOM 522 CD1 LEU A 36 -7.145 1.574 1.768 1.00 0.65 C ATOM 523 CD2 LEU A 36 -9.141 3.048 1.866 1.00 0.69 C ATOM 0 H LEU A 36 -9.365 -0.103 5.110 1.00 0.44 H new ATOM 0 HA LEU A 36 -10.940 1.783 3.522 1.00 0.49 H new ATOM 0 HB2 LEU A 36 -8.681 -0.136 2.964 1.00 0.51 H new ATOM 0 HB3 LEU A 36 -9.667 0.493 1.658 1.00 0.51 H new ATOM 0 HG LEU A 36 -8.098 2.246 3.561 1.00 0.59 H new ATOM 0 HD11 LEU A 36 -6.498 2.449 1.700 1.00 0.65 H new ATOM 0 HD12 LEU A 36 -6.611 0.766 2.268 1.00 0.65 H new ATOM 0 HD13 LEU A 36 -7.430 1.254 0.766 1.00 0.65 H new ATOM 0 HD21 LEU A 36 -8.498 3.925 1.793 1.00 0.69 H new ATOM 0 HD22 LEU A 36 -9.432 2.726 0.866 1.00 0.69 H new ATOM 0 HD23 LEU A 36 -10.033 3.299 2.440 1.00 0.69 H new ATOM 535 N ASP A 37 -11.952 -0.185 1.974 1.00 0.63 N ATOM 536 CA ASP A 37 -12.970 -1.099 1.449 1.00 0.76 C ATOM 537 C ASP A 37 -12.347 -2.057 0.470 1.00 0.78 C ATOM 538 O ASP A 37 -13.021 -2.643 -0.378 1.00 1.33 O ATOM 539 CB ASP A 37 -14.120 -0.327 0.774 1.00 1.14 C ATOM 540 CG ASP A 37 -15.033 0.363 1.760 1.00 1.49 C ATOM 541 OD1 ASP A 37 -15.953 -0.292 2.286 1.00 1.96 O ATOM 542 OD2 ASP A 37 -14.858 1.569 2.023 1.00 2.15 O ATOM 0 H ASP A 37 -11.628 0.506 1.298 1.00 0.63 H new ATOM 0 HA ASP A 37 -13.386 -1.659 2.287 1.00 0.76 H new ATOM 0 HB2 ASP A 37 -13.701 0.416 0.095 1.00 1.14 H new ATOM 0 HB3 ASP A 37 -14.706 -1.018 0.168 1.00 1.14 H new ATOM 547 N VAL A 38 -11.071 -2.239 0.610 1.00 0.65 N ATOM 548 CA VAL A 38 -10.323 -3.107 -0.249 1.00 0.96 C ATOM 549 C VAL A 38 -10.373 -4.483 0.348 1.00 0.89 C ATOM 550 O VAL A 38 -10.162 -4.642 1.538 1.00 1.43 O ATOM 551 CB VAL A 38 -8.847 -2.656 -0.313 1.00 1.60 C ATOM 552 CG1 VAL A 38 -8.063 -3.449 -1.353 1.00 2.23 C ATOM 553 CG2 VAL A 38 -8.755 -1.175 -0.578 1.00 2.14 C ATOM 0 H VAL A 38 -10.512 -1.784 1.332 1.00 0.65 H new ATOM 0 HA VAL A 38 -10.743 -3.087 -1.254 1.00 0.96 H new ATOM 0 HB VAL A 38 -8.395 -2.859 0.658 1.00 1.60 H new ATOM 0 HG11 VAL A 38 -7.029 -3.104 -1.370 1.00 2.23 H new ATOM 0 HG12 VAL A 38 -8.088 -4.508 -1.098 1.00 2.23 H new ATOM 0 HG13 VAL A 38 -8.511 -3.302 -2.336 1.00 2.23 H new ATOM 0 HG21 VAL A 38 -7.707 -0.877 -0.619 1.00 2.14 H new ATOM 0 HG22 VAL A 38 -9.235 -0.945 -1.529 1.00 2.14 H new ATOM 0 HG23 VAL A 38 -9.256 -0.630 0.223 1.00 2.14 H new ATOM 563 N ASP A 39 -10.734 -5.447 -0.435 1.00 0.82 N ATOM 564 CA ASP A 39 -10.729 -6.816 0.026 1.00 1.15 C ATOM 565 C ASP A 39 -9.291 -7.248 0.197 1.00 1.18 C ATOM 566 O ASP A 39 -8.421 -6.837 -0.578 1.00 2.04 O ATOM 567 CB ASP A 39 -11.439 -7.757 -0.957 1.00 1.60 C ATOM 568 CG ASP A 39 -12.889 -7.421 -1.180 1.00 2.37 C ATOM 569 OD1 ASP A 39 -13.719 -7.621 -0.243 1.00 2.78 O ATOM 570 OD2 ASP A 39 -13.238 -6.916 -2.266 1.00 2.96 O ATOM 0 H ASP A 39 -11.038 -5.322 -1.400 1.00 0.82 H new ATOM 0 HA ASP A 39 -11.271 -6.870 0.970 1.00 1.15 H new ATOM 0 HB2 ASP A 39 -10.918 -7.728 -1.914 1.00 1.60 H new ATOM 0 HB3 ASP A 39 -11.366 -8.779 -0.585 1.00 1.60 H new ATOM 575 N SER A 40 -9.025 -8.050 1.179 1.00 0.85 N ATOM 576 CA SER A 40 -7.671 -8.467 1.454 1.00 0.86 C ATOM 577 C SER A 40 -7.126 -9.358 0.349 1.00 0.74 C ATOM 578 O SER A 40 -5.986 -9.224 -0.075 1.00 0.81 O ATOM 579 CB SER A 40 -7.616 -9.139 2.791 1.00 1.19 C ATOM 580 OG SER A 40 -8.584 -10.221 2.846 1.00 1.18 O ATOM 0 H SER A 40 -9.726 -8.435 1.812 1.00 0.85 H new ATOM 0 HA SER A 40 -7.030 -7.586 1.483 1.00 0.86 H new ATOM 0 HB2 SER A 40 -6.614 -9.528 2.970 1.00 1.19 H new ATOM 0 HB3 SER A 40 -7.823 -8.415 3.579 1.00 1.19 H new ATOM 585 N LEU A 41 -7.962 -10.220 -0.166 1.00 0.71 N ATOM 586 CA LEU A 41 -7.552 -11.077 -1.257 1.00 0.70 C ATOM 587 C LEU A 41 -7.398 -10.243 -2.551 1.00 0.65 C ATOM 588 O LEU A 41 -6.788 -10.678 -3.532 1.00 0.71 O ATOM 589 CB LEU A 41 -8.541 -12.245 -1.465 1.00 0.83 C ATOM 590 CG LEU A 41 -8.490 -13.421 -0.449 1.00 1.01 C ATOM 591 CD1 LEU A 41 -8.776 -12.988 0.977 1.00 1.29 C ATOM 592 CD2 LEU A 41 -9.458 -14.502 -0.859 1.00 1.34 C ATOM 0 H LEU A 41 -8.924 -10.350 0.146 1.00 0.71 H new ATOM 0 HA LEU A 41 -6.587 -11.516 -1.003 1.00 0.70 H new ATOM 0 HB2 LEU A 41 -9.551 -11.836 -1.455 1.00 0.83 H new ATOM 0 HB3 LEU A 41 -8.373 -12.654 -2.461 1.00 0.83 H new ATOM 0 HG LEU A 41 -7.470 -13.805 -0.466 1.00 1.01 H new ATOM 0 HD11 LEU A 41 -8.725 -13.854 1.637 1.00 1.29 H new ATOM 0 HD12 LEU A 41 -8.036 -12.250 1.289 1.00 1.29 H new ATOM 0 HD13 LEU A 41 -9.772 -12.548 1.031 1.00 1.29 H new ATOM 0 HD21 LEU A 41 -9.414 -15.321 -0.141 1.00 1.34 H new ATOM 0 HD22 LEU A 41 -10.469 -14.095 -0.884 1.00 1.34 H new ATOM 0 HD23 LEU A 41 -9.191 -14.873 -1.849 1.00 1.34 H new ATOM 604 N SER A 42 -7.959 -9.050 -2.517 1.00 0.65 N ATOM 605 CA SER A 42 -7.934 -8.103 -3.609 1.00 0.66 C ATOM 606 C SER A 42 -6.637 -7.247 -3.589 1.00 0.50 C ATOM 607 O SER A 42 -6.039 -6.997 -4.645 1.00 0.47 O ATOM 608 CB SER A 42 -9.192 -7.228 -3.514 1.00 0.84 C ATOM 609 OG SER A 42 -9.285 -6.255 -4.537 1.00 1.26 O ATOM 0 H SER A 42 -8.461 -8.704 -1.699 1.00 0.65 H new ATOM 0 HA SER A 42 -7.932 -8.636 -4.560 1.00 0.66 H new ATOM 0 HB2 SER A 42 -10.073 -7.868 -3.552 1.00 0.84 H new ATOM 0 HB3 SER A 42 -9.204 -6.727 -2.546 1.00 0.84 H new ATOM 0 HG SER A 42 -10.107 -5.734 -4.420 1.00 1.26 H new ATOM 615 N MET A 43 -6.177 -6.840 -2.376 1.00 0.45 N ATOM 616 CA MET A 43 -4.987 -5.948 -2.217 1.00 0.35 C ATOM 617 C MET A 43 -3.735 -6.548 -2.852 1.00 0.30 C ATOM 618 O MET A 43 -2.792 -5.837 -3.195 1.00 0.27 O ATOM 619 CB MET A 43 -4.670 -5.651 -0.751 1.00 0.39 C ATOM 620 CG MET A 43 -3.614 -4.554 -0.590 1.00 0.47 C ATOM 621 SD MET A 43 -2.767 -4.560 0.990 1.00 0.97 S ATOM 622 CE MET A 43 -1.761 -6.027 0.842 1.00 0.54 C ATOM 0 H MET A 43 -6.609 -7.113 -1.493 1.00 0.45 H new ATOM 0 HA MET A 43 -5.257 -5.022 -2.725 1.00 0.35 H new ATOM 0 HB2 MET A 43 -5.584 -5.349 -0.239 1.00 0.39 H new ATOM 0 HB3 MET A 43 -4.319 -6.562 -0.267 1.00 0.39 H new ATOM 0 HG2 MET A 43 -2.875 -4.660 -1.384 1.00 0.47 H new ATOM 0 HG3 MET A 43 -4.092 -3.584 -0.727 1.00 0.47 H new ATOM 0 HE1 MET A 43 -1.710 -6.532 1.807 1.00 0.54 H new ATOM 0 HE2 MET A 43 -2.202 -6.697 0.104 1.00 0.54 H new ATOM 0 HE3 MET A 43 -0.756 -5.749 0.525 1.00 0.54 H new ATOM 632 N VAL A 44 -3.745 -7.837 -2.996 1.00 0.36 N ATOM 633 CA VAL A 44 -2.657 -8.594 -3.594 1.00 0.39 C ATOM 634 C VAL A 44 -2.250 -8.005 -4.975 1.00 0.37 C ATOM 635 O VAL A 44 -1.065 -7.931 -5.306 1.00 0.42 O ATOM 636 CB VAL A 44 -3.075 -10.077 -3.718 1.00 0.54 C ATOM 637 CG1 VAL A 44 -1.973 -10.920 -4.337 1.00 0.65 C ATOM 638 CG2 VAL A 44 -3.456 -10.616 -2.338 1.00 0.57 C ATOM 0 H VAL A 44 -4.526 -8.420 -2.697 1.00 0.36 H new ATOM 0 HA VAL A 44 -1.781 -8.524 -2.950 1.00 0.39 H new ATOM 0 HB VAL A 44 -3.937 -10.137 -4.382 1.00 0.54 H new ATOM 0 HG11 VAL A 44 -2.304 -11.956 -4.408 1.00 0.65 H new ATOM 0 HG12 VAL A 44 -1.743 -10.544 -5.334 1.00 0.65 H new ATOM 0 HG13 VAL A 44 -1.080 -10.866 -3.714 1.00 0.65 H new ATOM 0 HG21 VAL A 44 -3.751 -11.662 -2.425 1.00 0.57 H new ATOM 0 HG22 VAL A 44 -2.601 -10.534 -1.667 1.00 0.57 H new ATOM 0 HG23 VAL A 44 -4.288 -10.036 -1.938 1.00 0.57 H new ATOM 648 N GLU A 45 -3.226 -7.525 -5.726 1.00 0.37 N ATOM 649 CA GLU A 45 -2.959 -6.926 -7.020 1.00 0.38 C ATOM 650 C GLU A 45 -2.293 -5.549 -6.879 1.00 0.31 C ATOM 651 O GLU A 45 -1.335 -5.242 -7.572 1.00 0.37 O ATOM 652 CB GLU A 45 -4.236 -6.823 -7.844 1.00 0.46 C ATOM 653 CG GLU A 45 -4.860 -8.166 -8.176 1.00 0.64 C ATOM 654 CD GLU A 45 -3.915 -9.068 -8.932 1.00 1.21 C ATOM 655 OE1 GLU A 45 -3.613 -8.781 -10.109 1.00 1.31 O ATOM 656 OE2 GLU A 45 -3.434 -10.063 -8.351 1.00 2.06 O ATOM 0 H GLU A 45 -4.211 -7.539 -5.461 1.00 0.37 H new ATOM 0 HA GLU A 45 -2.261 -7.579 -7.545 1.00 0.38 H new ATOM 0 HB2 GLU A 45 -4.962 -6.220 -7.298 1.00 0.46 H new ATOM 0 HB3 GLU A 45 -4.017 -6.295 -8.772 1.00 0.46 H new ATOM 0 HG2 GLU A 45 -5.168 -8.658 -7.254 1.00 0.64 H new ATOM 0 HG3 GLU A 45 -5.761 -8.008 -8.770 1.00 0.64 H new ATOM 663 N VAL A 46 -2.769 -4.737 -5.946 1.00 0.30 N ATOM 664 CA VAL A 46 -2.216 -3.409 -5.776 1.00 0.30 C ATOM 665 C VAL A 46 -0.840 -3.435 -5.108 1.00 0.29 C ATOM 666 O VAL A 46 0.020 -2.621 -5.434 1.00 0.39 O ATOM 667 CB VAL A 46 -3.204 -2.404 -5.067 1.00 0.51 C ATOM 668 CG1 VAL A 46 -3.707 -2.927 -3.750 1.00 0.91 C ATOM 669 CG2 VAL A 46 -2.573 -1.035 -4.867 1.00 1.43 C ATOM 0 H VAL A 46 -3.526 -4.973 -5.305 1.00 0.30 H new ATOM 0 HA VAL A 46 -2.074 -3.020 -6.784 1.00 0.30 H new ATOM 0 HB VAL A 46 -4.056 -2.302 -5.739 1.00 0.51 H new ATOM 0 HG11 VAL A 46 -4.383 -2.198 -3.303 1.00 0.91 H new ATOM 0 HG12 VAL A 46 -4.239 -3.865 -3.910 1.00 0.91 H new ATOM 0 HG13 VAL A 46 -2.864 -3.098 -3.081 1.00 0.91 H new ATOM 0 HG21 VAL A 46 -3.287 -0.374 -4.376 1.00 1.43 H new ATOM 0 HG22 VAL A 46 -1.682 -1.132 -4.247 1.00 1.43 H new ATOM 0 HG23 VAL A 46 -2.297 -0.617 -5.835 1.00 1.43 H new ATOM 679 N VAL A 47 -0.598 -4.409 -4.242 1.00 0.28 N ATOM 680 CA VAL A 47 0.691 -4.475 -3.559 1.00 0.33 C ATOM 681 C VAL A 47 1.840 -4.810 -4.533 1.00 0.31 C ATOM 682 O VAL A 47 2.941 -4.280 -4.404 1.00 0.35 O ATOM 683 CB VAL A 47 0.695 -5.414 -2.301 1.00 0.41 C ATOM 684 CG1 VAL A 47 0.467 -6.872 -2.659 1.00 0.39 C ATOM 685 CG2 VAL A 47 1.976 -5.245 -1.495 1.00 0.53 C ATOM 0 H VAL A 47 -1.257 -5.148 -3.998 1.00 0.28 H new ATOM 0 HA VAL A 47 0.868 -3.472 -3.171 1.00 0.33 H new ATOM 0 HB VAL A 47 -0.147 -5.107 -1.680 1.00 0.41 H new ATOM 0 HG11 VAL A 47 0.480 -7.476 -1.752 1.00 0.39 H new ATOM 0 HG12 VAL A 47 -0.499 -6.979 -3.152 1.00 0.39 H new ATOM 0 HG13 VAL A 47 1.257 -7.210 -3.330 1.00 0.39 H new ATOM 0 HG21 VAL A 47 1.951 -5.907 -0.630 1.00 0.53 H new ATOM 0 HG22 VAL A 47 2.834 -5.495 -2.119 1.00 0.53 H new ATOM 0 HG23 VAL A 47 2.061 -4.212 -1.159 1.00 0.53 H new ATOM 695 N VAL A 48 1.556 -5.614 -5.555 1.00 0.29 N ATOM 696 CA VAL A 48 2.582 -5.958 -6.533 1.00 0.31 C ATOM 697 C VAL A 48 2.797 -4.787 -7.513 1.00 0.29 C ATOM 698 O VAL A 48 3.887 -4.586 -8.050 1.00 0.35 O ATOM 699 CB VAL A 48 2.276 -7.304 -7.291 1.00 0.37 C ATOM 700 CG1 VAL A 48 1.023 -7.222 -8.148 1.00 0.61 C ATOM 701 CG2 VAL A 48 3.467 -7.768 -8.119 1.00 0.65 C ATOM 0 H VAL A 48 0.641 -6.032 -5.725 1.00 0.29 H new ATOM 0 HA VAL A 48 3.510 -6.130 -5.987 1.00 0.31 H new ATOM 0 HB VAL A 48 2.088 -8.049 -6.518 1.00 0.37 H new ATOM 0 HG11 VAL A 48 0.860 -8.177 -8.647 1.00 0.61 H new ATOM 0 HG12 VAL A 48 0.165 -6.992 -7.517 1.00 0.61 H new ATOM 0 HG13 VAL A 48 1.144 -6.438 -8.896 1.00 0.61 H new ATOM 0 HG21 VAL A 48 3.216 -8.699 -8.627 1.00 0.65 H new ATOM 0 HG22 VAL A 48 3.714 -7.007 -8.859 1.00 0.65 H new ATOM 0 HG23 VAL A 48 4.324 -7.930 -7.465 1.00 0.65 H new ATOM 711 N ALA A 49 1.773 -3.969 -7.669 1.00 0.28 N ATOM 712 CA ALA A 49 1.848 -2.811 -8.541 1.00 0.28 C ATOM 713 C ALA A 49 2.497 -1.632 -7.814 1.00 0.27 C ATOM 714 O ALA A 49 2.986 -0.686 -8.436 1.00 0.32 O ATOM 715 CB ALA A 49 0.459 -2.434 -9.034 1.00 0.32 C ATOM 0 H ALA A 49 0.875 -4.086 -7.200 1.00 0.28 H new ATOM 0 HA ALA A 49 2.467 -3.064 -9.402 1.00 0.28 H new ATOM 0 HB1 ALA A 49 0.528 -1.564 -9.687 1.00 0.32 H new ATOM 0 HB2 ALA A 49 0.030 -3.270 -9.587 1.00 0.32 H new ATOM 0 HB3 ALA A 49 -0.178 -2.198 -8.182 1.00 0.32 H new ATOM 721 N ALA A 50 2.511 -1.700 -6.500 1.00 0.27 N ATOM 722 CA ALA A 50 3.077 -0.653 -5.673 1.00 0.30 C ATOM 723 C ALA A 50 4.592 -0.700 -5.680 1.00 0.29 C ATOM 724 O ALA A 50 5.252 0.324 -5.494 1.00 0.32 O ATOM 725 CB ALA A 50 2.539 -0.748 -4.256 1.00 0.36 C ATOM 0 H ALA A 50 2.129 -2.485 -5.972 1.00 0.27 H new ATOM 0 HA ALA A 50 2.777 0.307 -6.094 1.00 0.30 H new ATOM 0 HB1 ALA A 50 2.974 0.045 -3.648 1.00 0.36 H new ATOM 0 HB2 ALA A 50 1.454 -0.641 -4.271 1.00 0.36 H new ATOM 0 HB3 ALA A 50 2.802 -1.717 -3.831 1.00 0.36 H new ATOM 731 N GLU A 51 5.136 -1.874 -5.934 1.00 0.32 N ATOM 732 CA GLU A 51 6.576 -2.072 -5.957 1.00 0.39 C ATOM 733 C GLU A 51 7.219 -1.184 -7.020 1.00 0.39 C ATOM 734 O GLU A 51 8.033 -0.310 -6.705 1.00 0.47 O ATOM 735 CB GLU A 51 6.906 -3.535 -6.226 1.00 0.49 C ATOM 736 CG GLU A 51 6.229 -4.497 -5.275 1.00 0.36 C ATOM 737 CD GLU A 51 6.643 -5.919 -5.514 1.00 0.44 C ATOM 738 OE1 GLU A 51 6.383 -6.446 -6.609 1.00 0.70 O ATOM 739 OE2 GLU A 51 7.201 -6.551 -4.616 1.00 0.78 O ATOM 0 H GLU A 51 4.596 -2.717 -6.130 1.00 0.32 H new ATOM 0 HA GLU A 51 6.978 -1.796 -4.982 1.00 0.39 H new ATOM 0 HB2 GLU A 51 6.615 -3.782 -7.247 1.00 0.49 H new ATOM 0 HB3 GLU A 51 7.985 -3.673 -6.160 1.00 0.49 H new ATOM 0 HG2 GLU A 51 6.468 -4.219 -4.249 1.00 0.36 H new ATOM 0 HG3 GLU A 51 5.148 -4.412 -5.384 1.00 0.36 H new ATOM 746 N GLU A 52 6.789 -1.364 -8.262 1.00 0.36 N ATOM 747 CA GLU A 52 7.308 -0.597 -9.400 1.00 0.41 C ATOM 748 C GLU A 52 6.992 0.897 -9.242 1.00 0.38 C ATOM 749 O GLU A 52 7.762 1.766 -9.638 1.00 0.47 O ATOM 750 CB GLU A 52 6.669 -1.095 -10.701 1.00 0.49 C ATOM 751 CG GLU A 52 5.157 -0.889 -10.758 1.00 0.53 C ATOM 752 CD GLU A 52 4.584 -1.157 -12.109 1.00 0.73 C ATOM 753 OE1 GLU A 52 4.226 -2.318 -12.379 1.00 0.96 O ATOM 754 OE2 GLU A 52 4.470 -0.234 -12.924 1.00 0.94 O ATOM 0 H GLU A 52 6.072 -2.044 -8.515 1.00 0.36 H new ATOM 0 HA GLU A 52 8.389 -0.736 -9.433 1.00 0.41 H new ATOM 0 HB2 GLU A 52 7.130 -0.578 -11.543 1.00 0.49 H new ATOM 0 HB3 GLU A 52 6.887 -2.156 -10.820 1.00 0.49 H new ATOM 0 HG2 GLU A 52 4.679 -1.544 -10.030 1.00 0.53 H new ATOM 0 HG3 GLU A 52 4.924 0.135 -10.467 1.00 0.53 H new ATOM 761 N ARG A 53 5.858 1.161 -8.638 1.00 0.32 N ATOM 762 CA ARG A 53 5.332 2.486 -8.470 1.00 0.36 C ATOM 763 C ARG A 53 6.209 3.321 -7.548 1.00 0.35 C ATOM 764 O ARG A 53 6.502 4.492 -7.831 1.00 0.48 O ATOM 765 CB ARG A 53 3.910 2.372 -7.917 1.00 0.46 C ATOM 766 CG ARG A 53 3.241 3.675 -7.583 1.00 1.11 C ATOM 767 CD ARG A 53 3.014 4.549 -8.800 1.00 1.21 C ATOM 768 NE ARG A 53 2.661 5.903 -8.394 1.00 2.17 N ATOM 769 CZ ARG A 53 1.492 6.510 -8.572 1.00 2.78 C ATOM 770 NH1 ARG A 53 0.485 5.916 -9.205 1.00 2.79 N ATOM 771 NH2 ARG A 53 1.328 7.738 -8.112 1.00 3.85 N ATOM 0 H ARG A 53 5.262 0.436 -8.240 1.00 0.32 H new ATOM 0 HA ARG A 53 5.317 2.995 -9.434 1.00 0.36 H new ATOM 0 HB2 ARG A 53 3.296 1.845 -8.647 1.00 0.46 H new ATOM 0 HB3 ARG A 53 3.936 1.756 -7.018 1.00 0.46 H new ATOM 0 HG2 ARG A 53 2.284 3.474 -7.103 1.00 1.11 H new ATOM 0 HG3 ARG A 53 3.852 4.217 -6.861 1.00 1.11 H new ATOM 0 HD2 ARG A 53 3.914 4.570 -9.414 1.00 1.21 H new ATOM 0 HD3 ARG A 53 2.219 4.128 -9.415 1.00 1.21 H new ATOM 0 HE ARG A 53 3.388 6.442 -7.923 1.00 2.17 H new ATOM 0 HH11 ARG A 53 0.598 4.970 -9.569 1.00 2.79 H new ATOM 0 HH12 ARG A 53 -0.401 6.406 -9.327 1.00 2.79 H new ATOM 0 HH21 ARG A 53 2.093 8.208 -7.628 1.00 3.85 H new ATOM 0 HH22 ARG A 53 0.436 8.216 -8.241 1.00 3.85 H new ATOM 785 N PHE A 54 6.635 2.728 -6.467 1.00 0.29 N ATOM 786 CA PHE A 54 7.406 3.454 -5.494 1.00 0.30 C ATOM 787 C PHE A 54 8.877 3.132 -5.560 1.00 0.33 C ATOM 788 O PHE A 54 9.647 3.584 -4.707 1.00 0.40 O ATOM 789 CB PHE A 54 6.854 3.230 -4.100 1.00 0.31 C ATOM 790 CG PHE A 54 5.445 3.689 -3.984 1.00 0.30 C ATOM 791 CD1 PHE A 54 5.138 5.034 -4.070 1.00 0.35 C ATOM 792 CD2 PHE A 54 4.424 2.784 -3.834 1.00 0.35 C ATOM 793 CE1 PHE A 54 3.841 5.459 -4.001 1.00 0.39 C ATOM 794 CE2 PHE A 54 3.127 3.201 -3.772 1.00 0.38 C ATOM 795 CZ PHE A 54 2.836 4.538 -3.853 1.00 0.37 C ATOM 0 H PHE A 54 6.463 1.749 -6.237 1.00 0.29 H new ATOM 0 HA PHE A 54 7.314 4.512 -5.737 1.00 0.30 H new ATOM 0 HB2 PHE A 54 6.913 2.170 -3.852 1.00 0.31 H new ATOM 0 HB3 PHE A 54 7.470 3.762 -3.375 1.00 0.31 H new ATOM 0 HD1 PHE A 54 5.931 5.756 -4.193 1.00 0.35 H new ATOM 0 HD2 PHE A 54 4.650 1.730 -3.764 1.00 0.35 H new ATOM 0 HE1 PHE A 54 3.609 6.512 -4.063 1.00 0.39 H new ATOM 0 HE2 PHE A 54 2.331 2.480 -3.659 1.00 0.38 H new ATOM 0 HZ PHE A 54 1.809 4.868 -3.800 1.00 0.37 H new ATOM 805 N ASP A 55 9.266 2.371 -6.591 1.00 0.36 N ATOM 806 CA ASP A 55 10.679 1.975 -6.826 1.00 0.44 C ATOM 807 C ASP A 55 11.172 1.084 -5.712 1.00 0.46 C ATOM 808 O ASP A 55 12.358 1.069 -5.377 1.00 0.77 O ATOM 809 CB ASP A 55 11.594 3.205 -6.948 1.00 0.53 C ATOM 810 CG ASP A 55 11.296 4.044 -8.151 1.00 1.14 C ATOM 811 OD1 ASP A 55 11.691 3.654 -9.260 1.00 1.23 O ATOM 812 OD2 ASP A 55 10.652 5.102 -8.018 1.00 1.95 O ATOM 0 H ASP A 55 8.618 2.008 -7.290 1.00 0.36 H new ATOM 0 HA ASP A 55 10.713 1.427 -7.767 1.00 0.44 H new ATOM 0 HB2 ASP A 55 11.491 3.817 -6.052 1.00 0.53 H new ATOM 0 HB3 ASP A 55 12.632 2.875 -6.991 1.00 0.53 H new ATOM 817 N VAL A 56 10.285 0.297 -5.192 1.00 0.35 N ATOM 818 CA VAL A 56 10.576 -0.541 -4.069 1.00 0.40 C ATOM 819 C VAL A 56 10.301 -2.013 -4.467 1.00 0.52 C ATOM 820 O VAL A 56 10.081 -2.299 -5.644 1.00 1.14 O ATOM 821 CB VAL A 56 9.722 -0.079 -2.822 1.00 0.55 C ATOM 822 CG1 VAL A 56 8.228 -0.341 -3.005 1.00 1.00 C ATOM 823 CG2 VAL A 56 10.244 -0.625 -1.489 1.00 1.37 C ATOM 0 H VAL A 56 9.329 0.216 -5.537 1.00 0.35 H new ATOM 0 HA VAL A 56 11.624 -0.459 -3.782 1.00 0.40 H new ATOM 0 HB VAL A 56 9.850 1.002 -2.771 1.00 0.55 H new ATOM 0 HG11 VAL A 56 7.689 -0.005 -2.119 1.00 1.00 H new ATOM 0 HG12 VAL A 56 7.867 0.203 -3.878 1.00 1.00 H new ATOM 0 HG13 VAL A 56 8.061 -1.408 -3.148 1.00 1.00 H new ATOM 0 HG21 VAL A 56 9.611 -0.268 -0.677 1.00 1.37 H new ATOM 0 HG22 VAL A 56 10.227 -1.715 -1.511 1.00 1.37 H new ATOM 0 HG23 VAL A 56 11.266 -0.281 -1.330 1.00 1.37 H new ATOM 833 N LYS A 57 10.315 -2.904 -3.514 1.00 0.41 N ATOM 834 CA LYS A 57 10.010 -4.293 -3.706 1.00 0.40 C ATOM 835 C LYS A 57 9.445 -4.741 -2.377 1.00 0.45 C ATOM 836 O LYS A 57 10.047 -4.447 -1.336 1.00 0.67 O ATOM 837 CB LYS A 57 11.288 -5.080 -4.054 1.00 0.57 C ATOM 838 CG LYS A 57 11.032 -6.503 -4.514 1.00 1.30 C ATOM 839 CD LYS A 57 10.272 -6.529 -5.834 1.00 1.77 C ATOM 840 CE LYS A 57 9.854 -7.940 -6.223 1.00 2.45 C ATOM 841 NZ LYS A 57 8.915 -8.517 -5.241 1.00 3.34 N ATOM 0 H LYS A 57 10.548 -2.673 -2.548 1.00 0.41 H new ATOM 0 HA LYS A 57 9.313 -4.461 -4.527 1.00 0.40 H new ATOM 0 HB2 LYS A 57 11.828 -4.548 -4.837 1.00 0.57 H new ATOM 0 HB3 LYS A 57 11.937 -5.103 -3.179 1.00 0.57 H new ATOM 0 HG2 LYS A 57 11.981 -7.027 -4.628 1.00 1.30 H new ATOM 0 HG3 LYS A 57 10.462 -7.037 -3.753 1.00 1.30 H new ATOM 0 HD2 LYS A 57 9.387 -5.897 -5.755 1.00 1.77 H new ATOM 0 HD3 LYS A 57 10.897 -6.106 -6.621 1.00 1.77 H new ATOM 0 HE2 LYS A 57 9.387 -7.924 -7.208 1.00 2.45 H new ATOM 0 HE3 LYS A 57 10.737 -8.574 -6.299 1.00 2.45 H new ATOM 0 HZ1 LYS A 57 8.257 -9.160 -5.726 1.00 3.34 H new ATOM 0 HZ2 LYS A 57 9.447 -9.045 -4.520 1.00 3.34 H new ATOM 0 HZ3 LYS A 57 8.378 -7.753 -4.784 1.00 3.34 H new ATOM 855 N ILE A 58 8.308 -5.385 -2.375 1.00 0.36 N ATOM 856 CA ILE A 58 7.629 -5.695 -1.133 1.00 0.42 C ATOM 857 C ILE A 58 7.317 -7.189 -1.059 1.00 0.46 C ATOM 858 O ILE A 58 6.386 -7.664 -1.710 1.00 0.52 O ATOM 859 CB ILE A 58 6.305 -4.879 -1.012 1.00 0.47 C ATOM 860 CG1 ILE A 58 6.573 -3.387 -1.289 1.00 0.48 C ATOM 861 CG2 ILE A 58 5.705 -5.052 0.387 1.00 0.55 C ATOM 862 CD1 ILE A 58 5.331 -2.535 -1.406 1.00 0.57 C ATOM 0 H ILE A 58 7.828 -5.707 -3.216 1.00 0.36 H new ATOM 0 HA ILE A 58 8.288 -5.424 -0.308 1.00 0.42 H new ATOM 0 HB ILE A 58 5.595 -5.253 -1.750 1.00 0.47 H new ATOM 0 HG12 ILE A 58 7.196 -2.989 -0.488 1.00 0.48 H new ATOM 0 HG13 ILE A 58 7.146 -3.300 -2.212 1.00 0.48 H new ATOM 0 HG21 ILE A 58 4.781 -4.478 0.460 1.00 0.55 H new ATOM 0 HG22 ILE A 58 5.492 -6.106 0.564 1.00 0.55 H new ATOM 0 HG23 ILE A 58 6.414 -4.695 1.134 1.00 0.55 H new ATOM 0 HD11 ILE A 58 5.616 -1.501 -1.601 1.00 0.57 H new ATOM 0 HD12 ILE A 58 4.714 -2.902 -2.226 1.00 0.57 H new ATOM 0 HD13 ILE A 58 4.766 -2.586 -0.475 1.00 0.57 H new ATOM 874 N PRO A 59 8.103 -7.950 -0.287 1.00 0.47 N ATOM 875 CA PRO A 59 7.917 -9.395 -0.143 1.00 0.53 C ATOM 876 C PRO A 59 6.601 -9.727 0.554 1.00 0.53 C ATOM 877 O PRO A 59 6.194 -9.021 1.485 1.00 0.46 O ATOM 878 CB PRO A 59 9.098 -9.833 0.734 1.00 0.59 C ATOM 879 CG PRO A 59 10.052 -8.694 0.706 1.00 0.63 C ATOM 880 CD PRO A 59 9.224 -7.467 0.518 1.00 0.50 C ATOM 0 HA PRO A 59 7.882 -9.898 -1.109 1.00 0.53 H new ATOM 0 HB2 PRO A 59 8.773 -10.049 1.752 1.00 0.59 H new ATOM 0 HB3 PRO A 59 9.559 -10.742 0.347 1.00 0.59 H new ATOM 0 HG2 PRO A 59 10.623 -8.641 1.633 1.00 0.63 H new ATOM 0 HG3 PRO A 59 10.771 -8.807 -0.105 1.00 0.63 H new ATOM 0 HD2 PRO A 59 8.890 -7.055 1.470 1.00 0.50 H new ATOM 0 HD3 PRO A 59 9.779 -6.680 0.007 1.00 0.50 H new ATOM 888 N ASP A 60 5.974 -10.819 0.137 1.00 0.68 N ATOM 889 CA ASP A 60 4.663 -11.248 0.656 1.00 0.77 C ATOM 890 C ASP A 60 4.663 -11.434 2.169 1.00 0.70 C ATOM 891 O ASP A 60 3.706 -11.050 2.855 1.00 0.69 O ATOM 892 CB ASP A 60 4.194 -12.535 -0.021 1.00 1.08 C ATOM 893 CG ASP A 60 2.949 -13.096 0.632 1.00 1.50 C ATOM 894 OD1 ASP A 60 1.833 -12.588 0.349 1.00 1.84 O ATOM 895 OD2 ASP A 60 3.043 -14.069 1.413 1.00 2.30 O ATOM 0 H ASP A 60 6.355 -11.442 -0.575 1.00 0.68 H new ATOM 0 HA ASP A 60 3.967 -10.443 0.420 1.00 0.77 H new ATOM 0 HB2 ASP A 60 3.994 -12.339 -1.074 1.00 1.08 H new ATOM 0 HB3 ASP A 60 4.991 -13.278 0.019 1.00 1.08 H new ATOM 900 N ASP A 61 5.743 -11.983 2.696 1.00 0.75 N ATOM 901 CA ASP A 61 5.842 -12.203 4.141 1.00 0.85 C ATOM 902 C ASP A 61 5.819 -10.881 4.894 1.00 0.71 C ATOM 903 O ASP A 61 5.198 -10.775 5.944 1.00 0.79 O ATOM 904 CB ASP A 61 7.081 -13.012 4.513 1.00 1.13 C ATOM 905 CG ASP A 61 7.187 -13.259 6.010 1.00 1.80 C ATOM 906 OD1 ASP A 61 6.431 -14.084 6.545 1.00 2.31 O ATOM 907 OD2 ASP A 61 8.026 -12.625 6.674 1.00 2.38 O ATOM 0 H ASP A 61 6.557 -12.283 2.160 1.00 0.75 H new ATOM 0 HA ASP A 61 4.971 -12.787 4.437 1.00 0.85 H new ATOM 0 HB2 ASP A 61 7.057 -13.969 3.991 1.00 1.13 H new ATOM 0 HB3 ASP A 61 7.972 -12.485 4.171 1.00 1.13 H new ATOM 912 N ASP A 62 6.442 -9.861 4.319 1.00 0.60 N ATOM 913 CA ASP A 62 6.442 -8.529 4.919 1.00 0.62 C ATOM 914 C ASP A 62 5.098 -7.868 4.744 1.00 0.51 C ATOM 915 O ASP A 62 4.682 -7.087 5.577 1.00 0.61 O ATOM 916 CB ASP A 62 7.569 -7.634 4.392 1.00 0.74 C ATOM 917 CG ASP A 62 8.911 -7.984 4.983 1.00 0.82 C ATOM 918 OD1 ASP A 62 9.597 -8.884 4.466 1.00 1.52 O ATOM 919 OD2 ASP A 62 9.314 -7.366 5.985 1.00 1.17 O ATOM 0 H ASP A 62 6.954 -9.928 3.439 1.00 0.60 H new ATOM 0 HA ASP A 62 6.633 -8.664 5.984 1.00 0.62 H new ATOM 0 HB2 ASP A 62 7.620 -7.721 3.307 1.00 0.74 H new ATOM 0 HB3 ASP A 62 7.337 -6.593 4.617 1.00 0.74 H new ATOM 924 N VAL A 63 4.418 -8.203 3.655 1.00 0.43 N ATOM 925 CA VAL A 63 3.044 -7.754 3.417 1.00 0.46 C ATOM 926 C VAL A 63 2.174 -8.246 4.571 1.00 0.46 C ATOM 927 O VAL A 63 1.571 -7.455 5.282 1.00 0.55 O ATOM 928 CB VAL A 63 2.490 -8.320 2.076 1.00 0.53 C ATOM 929 CG1 VAL A 63 1.033 -7.940 1.880 1.00 0.79 C ATOM 930 CG2 VAL A 63 3.309 -7.819 0.903 1.00 0.73 C ATOM 0 H VAL A 63 4.797 -8.791 2.913 1.00 0.43 H new ATOM 0 HA VAL A 63 3.030 -6.666 3.354 1.00 0.46 H new ATOM 0 HB VAL A 63 2.563 -9.406 2.124 1.00 0.53 H new ATOM 0 HG11 VAL A 63 0.674 -8.349 0.936 1.00 0.79 H new ATOM 0 HG12 VAL A 63 0.438 -8.343 2.700 1.00 0.79 H new ATOM 0 HG13 VAL A 63 0.939 -6.854 1.864 1.00 0.79 H new ATOM 0 HG21 VAL A 63 2.905 -8.227 -0.024 1.00 0.73 H new ATOM 0 HG22 VAL A 63 3.268 -6.730 0.869 1.00 0.73 H new ATOM 0 HG23 VAL A 63 4.344 -8.139 1.019 1.00 0.73 H new ATOM 940 N LYS A 64 2.157 -9.564 4.767 1.00 0.46 N ATOM 941 CA LYS A 64 1.394 -10.197 5.854 1.00 0.55 C ATOM 942 C LYS A 64 1.880 -9.718 7.241 1.00 0.54 C ATOM 943 O LYS A 64 1.153 -9.800 8.234 1.00 0.63 O ATOM 944 CB LYS A 64 1.507 -11.728 5.774 1.00 0.68 C ATOM 945 CG LYS A 64 0.817 -12.379 4.575 1.00 0.77 C ATOM 946 CD LYS A 64 1.042 -13.890 4.593 1.00 0.99 C ATOM 947 CE LYS A 64 0.225 -14.627 3.532 1.00 1.17 C ATOM 948 NZ LYS A 64 0.529 -14.196 2.159 1.00 1.24 N ATOM 0 H LYS A 64 2.668 -10.225 4.182 1.00 0.46 H new ATOM 0 HA LYS A 64 0.352 -9.903 5.732 1.00 0.55 H new ATOM 0 HB2 LYS A 64 2.563 -11.996 5.752 1.00 0.68 H new ATOM 0 HB3 LYS A 64 1.089 -12.154 6.686 1.00 0.68 H new ATOM 0 HG2 LYS A 64 -0.251 -12.163 4.599 1.00 0.77 H new ATOM 0 HG3 LYS A 64 1.207 -11.957 3.649 1.00 0.77 H new ATOM 0 HD2 LYS A 64 2.101 -14.096 4.437 1.00 0.99 H new ATOM 0 HD3 LYS A 64 0.784 -14.279 5.578 1.00 0.99 H new ATOM 0 HE2 LYS A 64 0.411 -15.697 3.619 1.00 1.17 H new ATOM 0 HE3 LYS A 64 -0.836 -14.471 3.728 1.00 1.17 H new ATOM 0 HZ1 LYS A 64 -0.070 -14.721 1.490 1.00 1.24 H new ATOM 0 HZ2 LYS A 64 0.342 -13.177 2.065 1.00 1.24 H new ATOM 0 HZ3 LYS A 64 1.530 -14.385 1.950 1.00 1.24 H new ATOM 962 N ASN A 65 3.101 -9.233 7.285 1.00 0.50 N ATOM 963 CA ASN A 65 3.719 -8.742 8.508 1.00 0.56 C ATOM 964 C ASN A 65 3.261 -7.324 8.861 1.00 0.52 C ATOM 965 O ASN A 65 3.274 -6.940 10.035 1.00 0.65 O ATOM 966 CB ASN A 65 5.257 -8.835 8.398 1.00 0.64 C ATOM 967 CG ASN A 65 6.012 -8.200 9.552 1.00 1.32 C ATOM 968 OD1 ASN A 65 6.416 -7.037 9.479 1.00 1.95 O ATOM 969 ND2 ASN A 65 6.198 -8.933 10.620 1.00 2.07 N ATOM 0 H ASN A 65 3.704 -9.165 6.465 1.00 0.50 H new ATOM 0 HA ASN A 65 3.391 -9.379 9.329 1.00 0.56 H new ATOM 0 HB2 ASN A 65 5.541 -9.885 8.329 1.00 0.64 H new ATOM 0 HB3 ASN A 65 5.571 -8.359 7.469 1.00 0.64 H new ATOM 0 HD21 ASN A 65 6.690 -8.546 11.425 1.00 2.07 H new ATOM 0 HD22 ASN A 65 5.851 -9.892 10.647 1.00 2.07 H new ATOM 976 N LEU A 66 2.809 -6.562 7.874 1.00 0.43 N ATOM 977 CA LEU A 66 2.371 -5.195 8.121 1.00 0.43 C ATOM 978 C LEU A 66 0.908 -5.192 8.564 1.00 0.43 C ATOM 979 O LEU A 66 0.310 -6.259 8.735 1.00 0.47 O ATOM 980 CB LEU A 66 2.569 -4.322 6.870 1.00 0.44 C ATOM 981 CG LEU A 66 4.011 -4.186 6.360 1.00 0.50 C ATOM 982 CD1 LEU A 66 4.062 -3.324 5.122 1.00 0.57 C ATOM 983 CD2 LEU A 66 4.919 -3.616 7.432 1.00 0.60 C ATOM 0 H LEU A 66 2.736 -6.864 6.902 1.00 0.43 H new ATOM 0 HA LEU A 66 2.979 -4.770 8.920 1.00 0.43 H new ATOM 0 HB2 LEU A 66 1.958 -4.732 6.066 1.00 0.44 H new ATOM 0 HB3 LEU A 66 2.186 -3.324 7.084 1.00 0.44 H new ATOM 0 HG LEU A 66 4.367 -5.184 6.105 1.00 0.50 H new ATOM 0 HD11 LEU A 66 5.093 -3.241 4.778 1.00 0.57 H new ATOM 0 HD12 LEU A 66 3.453 -3.776 4.339 1.00 0.57 H new ATOM 0 HD13 LEU A 66 3.676 -2.331 5.354 1.00 0.57 H new ATOM 0 HD21 LEU A 66 5.933 -3.531 7.042 1.00 0.60 H new ATOM 0 HD22 LEU A 66 4.560 -2.630 7.727 1.00 0.60 H new ATOM 0 HD23 LEU A 66 4.918 -4.277 8.299 1.00 0.60 H new ATOM 995 N LYS A 67 0.327 -4.020 8.771 1.00 0.45 N ATOM 996 CA LYS A 67 -1.062 -3.961 9.206 1.00 0.50 C ATOM 997 C LYS A 67 -1.819 -2.752 8.638 1.00 0.43 C ATOM 998 O LYS A 67 -2.878 -2.914 8.052 1.00 0.52 O ATOM 999 CB LYS A 67 -1.188 -4.074 10.753 1.00 0.64 C ATOM 1000 CG LYS A 67 -0.461 -2.991 11.532 1.00 0.85 C ATOM 1001 CD LYS A 67 -0.539 -3.189 13.034 1.00 0.88 C ATOM 1002 CE LYS A 67 0.090 -2.012 13.785 1.00 1.86 C ATOM 1003 NZ LYS A 67 1.532 -1.818 13.473 1.00 2.69 N ATOM 0 H LYS A 67 0.782 -3.115 8.649 1.00 0.45 H new ATOM 0 HA LYS A 67 -1.555 -4.837 8.783 1.00 0.50 H new ATOM 0 HB2 LYS A 67 -2.244 -4.047 11.020 1.00 0.64 H new ATOM 0 HB3 LYS A 67 -0.805 -5.046 11.065 1.00 0.64 H new ATOM 0 HG2 LYS A 67 0.585 -2.972 11.227 1.00 0.85 H new ATOM 0 HG3 LYS A 67 -0.885 -2.020 11.276 1.00 0.85 H new ATOM 0 HD2 LYS A 67 -1.581 -3.300 13.335 1.00 0.88 H new ATOM 0 HD3 LYS A 67 -0.029 -4.112 13.308 1.00 0.88 H new ATOM 0 HE2 LYS A 67 -0.454 -1.100 13.538 1.00 1.86 H new ATOM 0 HE3 LYS A 67 -0.024 -2.171 14.857 1.00 1.86 H new ATOM 0 HZ1 LYS A 67 1.894 -0.997 13.999 1.00 2.69 H new ATOM 0 HZ2 LYS A 67 2.064 -2.668 13.749 1.00 2.69 H new ATOM 0 HZ3 LYS A 67 1.647 -1.653 12.453 1.00 2.69 H new ATOM 1017 N THR A 68 -1.304 -1.548 8.797 1.00 0.37 N ATOM 1018 CA THR A 68 -2.003 -0.393 8.268 1.00 0.35 C ATOM 1019 C THR A 68 -1.214 0.220 7.113 1.00 0.32 C ATOM 1020 O THR A 68 -0.180 -0.328 6.695 1.00 0.33 O ATOM 1021 CB THR A 68 -2.237 0.691 9.352 1.00 0.38 C ATOM 1022 OG1 THR A 68 -0.975 1.207 9.780 1.00 0.36 O ATOM 1023 CG2 THR A 68 -2.987 0.127 10.552 1.00 0.46 C ATOM 0 H THR A 68 -0.426 -1.346 9.276 1.00 0.37 H new ATOM 0 HA THR A 68 -2.974 -0.741 7.916 1.00 0.35 H new ATOM 0 HB THR A 68 -2.844 1.485 8.917 1.00 0.38 H new ATOM 0 HG1 THR A 68 -0.503 0.525 10.303 1.00 0.36 H new ATOM 0 HG21 THR A 68 -3.134 0.914 11.292 1.00 0.46 H new ATOM 0 HG22 THR A 68 -3.956 -0.253 10.229 1.00 0.46 H new ATOM 0 HG23 THR A 68 -2.408 -0.684 10.994 1.00 0.46 H new ATOM 1031 N VAL A 69 -1.646 1.381 6.638 1.00 0.33 N ATOM 1032 CA VAL A 69 -0.919 2.080 5.605 1.00 0.33 C ATOM 1033 C VAL A 69 0.229 2.850 6.233 1.00 0.34 C ATOM 1034 O VAL A 69 1.157 3.270 5.549 1.00 0.36 O ATOM 1035 CB VAL A 69 -1.792 3.033 4.729 1.00 0.39 C ATOM 1036 CG1 VAL A 69 -2.932 2.284 4.061 1.00 0.66 C ATOM 1037 CG2 VAL A 69 -2.325 4.197 5.536 1.00 0.56 C ATOM 0 H VAL A 69 -2.494 1.851 6.955 1.00 0.33 H new ATOM 0 HA VAL A 69 -0.549 1.317 4.920 1.00 0.33 H new ATOM 0 HB VAL A 69 -1.144 3.432 3.949 1.00 0.39 H new ATOM 0 HG11 VAL A 69 -3.520 2.977 3.459 1.00 0.66 H new ATOM 0 HG12 VAL A 69 -2.527 1.501 3.420 1.00 0.66 H new ATOM 0 HG13 VAL A 69 -3.569 1.836 4.823 1.00 0.66 H new ATOM 0 HG21 VAL A 69 -2.928 4.839 4.894 1.00 0.56 H new ATOM 0 HG22 VAL A 69 -2.940 3.821 6.354 1.00 0.56 H new ATOM 0 HG23 VAL A 69 -1.492 4.770 5.942 1.00 0.56 H new ATOM 1047 N GLY A 70 0.181 2.980 7.561 1.00 0.36 N ATOM 1048 CA GLY A 70 1.247 3.612 8.296 1.00 0.38 C ATOM 1049 C GLY A 70 2.418 2.678 8.372 1.00 0.39 C ATOM 1050 O GLY A 70 3.576 3.096 8.420 1.00 0.46 O ATOM 0 H GLY A 70 -0.593 2.651 8.139 1.00 0.36 H new ATOM 0 HA2 GLY A 70 1.540 4.542 7.808 1.00 0.38 H new ATOM 0 HA3 GLY A 70 0.909 3.872 9.299 1.00 0.38 H new ATOM 1054 N ASP A 71 2.112 1.402 8.345 1.00 0.42 N ATOM 1055 CA ASP A 71 3.132 0.367 8.347 1.00 0.50 C ATOM 1056 C ASP A 71 3.682 0.213 6.958 1.00 0.49 C ATOM 1057 O ASP A 71 4.882 0.011 6.766 1.00 0.58 O ATOM 1058 CB ASP A 71 2.546 -0.964 8.797 1.00 0.62 C ATOM 1059 CG ASP A 71 1.996 -0.910 10.178 1.00 0.82 C ATOM 1060 OD1 ASP A 71 0.813 -0.579 10.332 1.00 1.62 O ATOM 1061 OD2 ASP A 71 2.722 -1.216 11.133 1.00 1.00 O ATOM 0 H ASP A 71 1.156 1.048 8.321 1.00 0.42 H new ATOM 0 HA ASP A 71 3.923 0.657 9.039 1.00 0.50 H new ATOM 0 HB2 ASP A 71 1.756 -1.261 8.107 1.00 0.62 H new ATOM 0 HB3 ASP A 71 3.318 -1.732 8.747 1.00 0.62 H new ATOM 1066 N ALA A 72 2.790 0.348 5.989 1.00 0.43 N ATOM 1067 CA ALA A 72 3.121 0.208 4.593 1.00 0.48 C ATOM 1068 C ALA A 72 4.088 1.284 4.181 1.00 0.44 C ATOM 1069 O ALA A 72 5.164 0.990 3.675 1.00 0.47 O ATOM 1070 CB ALA A 72 1.862 0.275 3.747 1.00 0.51 C ATOM 0 H ALA A 72 1.807 0.560 6.159 1.00 0.43 H new ATOM 0 HA ALA A 72 3.592 -0.762 4.437 1.00 0.48 H new ATOM 0 HB1 ALA A 72 2.125 0.168 2.695 1.00 0.51 H new ATOM 0 HB2 ALA A 72 1.186 -0.530 4.036 1.00 0.51 H new ATOM 0 HB3 ALA A 72 1.370 1.235 3.902 1.00 0.51 H new ATOM 1076 N THR A 73 3.712 2.528 4.455 1.00 0.40 N ATOM 1077 CA THR A 73 4.511 3.691 4.127 1.00 0.39 C ATOM 1078 C THR A 73 5.925 3.569 4.655 1.00 0.39 C ATOM 1079 O THR A 73 6.872 3.819 3.924 1.00 0.41 O ATOM 1080 CB THR A 73 3.861 4.961 4.683 1.00 0.37 C ATOM 1081 OG1 THR A 73 3.405 4.729 6.016 1.00 0.36 O ATOM 1082 CG2 THR A 73 2.715 5.403 3.818 1.00 0.46 C ATOM 0 H THR A 73 2.831 2.754 4.917 1.00 0.40 H new ATOM 0 HA THR A 73 4.560 3.754 3.040 1.00 0.39 H new ATOM 0 HB THR A 73 4.609 5.754 4.689 1.00 0.37 H new ATOM 0 HG1 THR A 73 2.524 4.300 5.990 1.00 0.36 H new ATOM 0 HG21 THR A 73 2.271 6.307 4.236 1.00 0.46 H new ATOM 0 HG22 THR A 73 3.078 5.609 2.811 1.00 0.46 H new ATOM 0 HG23 THR A 73 1.963 4.615 3.779 1.00 0.46 H new ATOM 1090 N LYS A 74 6.043 3.172 5.918 1.00 0.47 N ATOM 1091 CA LYS A 74 7.330 2.991 6.574 1.00 0.53 C ATOM 1092 C LYS A 74 8.210 2.039 5.769 1.00 0.48 C ATOM 1093 O LYS A 74 9.314 2.400 5.383 1.00 0.55 O ATOM 1094 CB LYS A 74 7.138 2.414 7.980 1.00 0.65 C ATOM 1095 CG LYS A 74 8.432 2.294 8.782 1.00 1.26 C ATOM 1096 CD LYS A 74 8.245 1.465 10.044 1.00 1.88 C ATOM 1097 CE LYS A 74 7.925 0.018 9.700 1.00 2.66 C ATOM 1098 NZ LYS A 74 7.753 -0.824 10.900 1.00 3.54 N ATOM 0 H LYS A 74 5.243 2.966 6.517 1.00 0.47 H new ATOM 0 HA LYS A 74 7.812 3.966 6.641 1.00 0.53 H new ATOM 0 HB2 LYS A 74 6.439 3.045 8.529 1.00 0.65 H new ATOM 0 HB3 LYS A 74 6.680 1.428 7.898 1.00 0.65 H new ATOM 0 HG2 LYS A 74 9.203 1.839 8.160 1.00 1.26 H new ATOM 0 HG3 LYS A 74 8.786 3.289 9.051 1.00 1.26 H new ATOM 0 HD2 LYS A 74 9.150 1.507 10.649 1.00 1.88 H new ATOM 0 HD3 LYS A 74 7.440 1.887 10.645 1.00 1.88 H new ATOM 0 HE2 LYS A 74 7.014 -0.017 9.102 1.00 2.66 H new ATOM 0 HE3 LYS A 74 8.726 -0.391 9.085 1.00 2.66 H new ATOM 0 HZ1 LYS A 74 7.537 -1.799 10.612 1.00 3.54 H new ATOM 0 HZ2 LYS A 74 8.630 -0.815 11.459 1.00 3.54 H new ATOM 0 HZ3 LYS A 74 6.971 -0.452 11.476 1.00 3.54 H new ATOM 1112 N TYR A 75 7.681 0.852 5.478 1.00 0.45 N ATOM 1113 CA TYR A 75 8.441 -0.181 4.787 1.00 0.44 C ATOM 1114 C TYR A 75 8.839 0.282 3.387 1.00 0.40 C ATOM 1115 O TYR A 75 9.993 0.122 2.964 1.00 0.48 O ATOM 1116 CB TYR A 75 7.640 -1.494 4.707 1.00 0.49 C ATOM 1117 CG TYR A 75 8.451 -2.652 4.156 1.00 0.50 C ATOM 1118 CD1 TYR A 75 9.244 -3.448 4.981 1.00 0.68 C ATOM 1119 CD2 TYR A 75 8.390 -2.967 2.813 1.00 0.52 C ATOM 1120 CE1 TYR A 75 9.941 -4.524 4.470 1.00 0.77 C ATOM 1121 CE2 TYR A 75 9.088 -4.029 2.299 1.00 0.61 C ATOM 1122 CZ TYR A 75 10.004 -4.727 3.176 1.00 0.69 C ATOM 1123 OH TYR A 75 10.529 -5.886 2.605 1.00 0.83 O ATOM 0 H TYR A 75 6.725 0.584 5.712 1.00 0.45 H new ATOM 0 HA TYR A 75 9.349 -0.367 5.361 1.00 0.44 H new ATOM 0 HB2 TYR A 75 7.277 -1.753 5.702 1.00 0.49 H new ATOM 0 HB3 TYR A 75 6.763 -1.340 4.078 1.00 0.49 H new ATOM 0 HD1 TYR A 75 9.314 -3.220 6.034 1.00 0.68 H new ATOM 0 HD2 TYR A 75 7.781 -2.365 2.155 1.00 0.52 H new ATOM 0 HE1 TYR A 75 10.440 -5.206 5.143 1.00 0.77 H new ATOM 0 HE2 TYR A 75 8.958 -4.335 1.272 1.00 0.61 H new ATOM 0 HH TYR A 75 10.607 -6.582 3.290 1.00 0.83 H new ATOM 1133 N ILE A 76 7.891 0.859 2.687 1.00 0.37 N ATOM 1134 CA ILE A 76 8.105 1.349 1.337 1.00 0.43 C ATOM 1135 C ILE A 76 9.170 2.443 1.338 1.00 0.52 C ATOM 1136 O ILE A 76 10.214 2.284 0.718 1.00 0.65 O ATOM 1137 CB ILE A 76 6.788 1.900 0.754 1.00 0.45 C ATOM 1138 CG1 ILE A 76 5.739 0.800 0.694 1.00 0.48 C ATOM 1139 CG2 ILE A 76 7.016 2.466 -0.636 1.00 0.59 C ATOM 1140 CD1 ILE A 76 4.379 1.307 0.319 1.00 0.55 C ATOM 0 H ILE A 76 6.944 1.005 3.035 1.00 0.37 H new ATOM 0 HA ILE A 76 8.447 0.521 0.716 1.00 0.43 H new ATOM 0 HB ILE A 76 6.433 2.699 1.405 1.00 0.45 H new ATOM 0 HG12 ILE A 76 6.052 0.046 -0.029 1.00 0.48 H new ATOM 0 HG13 ILE A 76 5.682 0.307 1.664 1.00 0.48 H new ATOM 0 HG21 ILE A 76 6.076 2.850 -1.031 1.00 0.59 H new ATOM 0 HG22 ILE A 76 7.745 3.275 -0.585 1.00 0.59 H new ATOM 0 HG23 ILE A 76 7.391 1.680 -1.292 1.00 0.59 H new ATOM 0 HD11 ILE A 76 3.675 0.475 0.293 1.00 0.55 H new ATOM 0 HD12 ILE A 76 4.048 2.040 1.055 1.00 0.55 H new ATOM 0 HD13 ILE A 76 4.424 1.775 -0.664 1.00 0.55 H new ATOM 1152 N LEU A 77 8.897 3.525 2.056 1.00 0.52 N ATOM 1153 CA LEU A 77 9.780 4.693 2.141 1.00 0.71 C ATOM 1154 C LEU A 77 11.177 4.326 2.634 1.00 0.78 C ATOM 1155 O LEU A 77 12.171 4.934 2.237 1.00 0.96 O ATOM 1156 CB LEU A 77 9.147 5.737 3.053 1.00 0.86 C ATOM 1157 CG LEU A 77 9.945 7.008 3.366 1.00 0.88 C ATOM 1158 CD1 LEU A 77 10.254 7.790 2.101 1.00 1.74 C ATOM 1159 CD2 LEU A 77 9.175 7.873 4.351 1.00 0.99 C ATOM 0 H LEU A 77 8.044 3.622 2.606 1.00 0.52 H new ATOM 0 HA LEU A 77 9.899 5.102 1.138 1.00 0.71 H new ATOM 0 HB2 LEU A 77 8.201 6.040 2.605 1.00 0.86 H new ATOM 0 HB3 LEU A 77 8.910 5.252 4.000 1.00 0.86 H new ATOM 0 HG LEU A 77 10.894 6.714 3.814 1.00 0.88 H new ATOM 0 HD11 LEU A 77 10.821 8.686 2.356 1.00 1.74 H new ATOM 0 HD12 LEU A 77 10.841 7.170 1.424 1.00 1.74 H new ATOM 0 HD13 LEU A 77 9.322 8.077 1.614 1.00 1.74 H new ATOM 0 HD21 LEU A 77 9.748 8.774 4.569 1.00 0.99 H new ATOM 0 HD22 LEU A 77 8.214 8.150 3.918 1.00 0.99 H new ATOM 0 HD23 LEU A 77 9.011 7.316 5.273 1.00 0.99 H new ATOM 1171 N ASP A 78 11.258 3.322 3.467 1.00 0.71 N ATOM 1172 CA ASP A 78 12.554 2.906 4.010 1.00 0.84 C ATOM 1173 C ASP A 78 13.362 2.113 2.991 1.00 0.94 C ATOM 1174 O ASP A 78 14.559 2.328 2.827 1.00 1.09 O ATOM 1175 CB ASP A 78 12.389 2.087 5.298 1.00 0.91 C ATOM 1176 CG ASP A 78 13.709 1.595 5.855 1.00 1.15 C ATOM 1177 OD1 ASP A 78 14.399 2.367 6.549 1.00 1.32 O ATOM 1178 OD2 ASP A 78 14.081 0.423 5.600 1.00 1.26 O ATOM 0 H ASP A 78 10.461 2.774 3.790 1.00 0.71 H new ATOM 0 HA ASP A 78 13.101 3.819 4.248 1.00 0.84 H new ATOM 0 HB2 ASP A 78 11.888 2.697 6.049 1.00 0.91 H new ATOM 0 HB3 ASP A 78 11.743 1.232 5.099 1.00 0.91 H new ATOM 1183 N HIS A 79 12.691 1.245 2.268 1.00 0.95 N ATOM 1184 CA HIS A 79 13.362 0.323 1.350 1.00 1.20 C ATOM 1185 C HIS A 79 13.435 0.841 -0.082 1.00 1.33 C ATOM 1186 O HIS A 79 13.898 0.132 -0.980 1.00 1.91 O ATOM 1187 CB HIS A 79 12.704 -1.069 1.383 1.00 1.28 C ATOM 1188 CG HIS A 79 12.922 -1.827 2.663 1.00 1.67 C ATOM 1189 ND1 HIS A 79 13.696 -2.957 2.742 1.00 2.09 N ATOM 1190 CD2 HIS A 79 12.442 -1.622 3.912 1.00 2.48 C ATOM 1191 CE1 HIS A 79 13.686 -3.409 3.975 1.00 2.64 C ATOM 1192 NE2 HIS A 79 12.935 -2.618 4.702 1.00 2.89 N ATOM 0 H HIS A 79 11.676 1.150 2.291 1.00 0.95 H new ATOM 0 HA HIS A 79 14.389 0.242 1.706 1.00 1.20 H new ATOM 0 HB2 HIS A 79 11.632 -0.955 1.220 1.00 1.28 H new ATOM 0 HB3 HIS A 79 13.091 -1.661 0.554 1.00 1.28 H new ATOM 0 HD2 HIS A 79 11.790 -0.819 4.224 1.00 2.48 H new ATOM 0 HE1 HIS A 79 14.209 -4.285 4.330 1.00 2.64 H new ATOM 0 HE2 HIS A 79 12.749 -2.730 5.699 1.00 2.89 H new ATOM 1201 N GLN A 80 12.988 2.050 -0.306 1.00 0.98 N ATOM 1202 CA GLN A 80 13.011 2.614 -1.640 1.00 1.13 C ATOM 1203 C GLN A 80 14.133 3.629 -1.785 1.00 1.30 C ATOM 1204 O GLN A 80 14.703 4.098 -0.783 1.00 1.51 O ATOM 1205 CB GLN A 80 11.694 3.298 -1.970 1.00 1.35 C ATOM 1206 CG GLN A 80 11.431 4.537 -1.128 1.00 1.44 C ATOM 1207 CD GLN A 80 10.152 5.231 -1.486 1.00 1.52 C ATOM 1208 OE1 GLN A 80 10.041 6.422 -1.362 1.00 2.23 O ATOM 1209 NE2 GLN A 80 9.188 4.501 -1.944 1.00 1.50 N ATOM 0 H GLN A 80 12.604 2.664 0.412 1.00 0.98 H new ATOM 0 HA GLN A 80 13.174 1.787 -2.331 1.00 1.13 H new ATOM 0 HB2 GLN A 80 11.691 3.576 -3.024 1.00 1.35 H new ATOM 0 HB3 GLN A 80 10.879 2.589 -1.825 1.00 1.35 H new ATOM 0 HG2 GLN A 80 11.402 4.254 -0.076 1.00 1.44 H new ATOM 0 HG3 GLN A 80 12.261 5.233 -1.248 1.00 1.44 H new ATOM 0 HE21 GLN A 80 9.312 3.493 -2.038 1.00 1.50 H new ATOM 0 HE22 GLN A 80 8.304 4.933 -2.211 1.00 1.50 H new ATOM 1218 N ALA A 81 14.417 3.952 -3.022 1.00 1.65 N ATOM 1219 CA ALA A 81 15.383 4.944 -3.423 1.00 2.08 C ATOM 1220 C ALA A 81 15.218 5.140 -4.918 1.00 2.73 C ATOM 1221 O ALA A 81 14.681 6.169 -5.343 1.00 3.38 O ATOM 1222 CB ALA A 81 16.804 4.501 -3.094 1.00 2.49 C ATOM 1223 OXT ALA A 81 15.520 4.185 -5.674 1.00 3.20 O ATOM 0 H ALA A 81 13.957 3.508 -3.817 1.00 1.65 H new ATOM 0 HA ALA A 81 15.215 5.876 -2.884 1.00 2.08 H new ATOM 0 HB1 ALA A 81 17.508 5.272 -3.409 1.00 2.49 H new ATOM 0 HB2 ALA A 81 16.896 4.343 -2.019 1.00 2.49 H new ATOM 0 HB3 ALA A 81 17.026 3.571 -3.618 1.00 2.49 H new TER 1229 ALA A 81 HETATM 1230 P24 SXO A 101 -8.809 -10.964 4.204 1.00 1.38 P HETATM 1231 O26 SXO A 101 -8.424 -10.074 5.355 1.00 1.59 O HETATM 1232 O23 SXO A 101 -10.181 -11.510 4.200 1.00 1.70 O HETATM 1233 O27 SXO A 101 -7.814 -12.206 4.187 1.00 1.28 O HETATM 1234 C28 SXO A 101 -6.343 -11.965 4.088 1.00 1.09 C HETATM 1235 C29 SXO A 101 -5.558 -13.271 4.282 1.00 1.13 C HETATM 1236 C30 SXO A 101 -5.951 -13.799 5.617 1.00 1.57 C HETATM 1237 C31 SXO A 101 -5.931 -14.262 3.195 1.00 1.26 C HETATM 1238 C32 SXO A 101 -3.982 -13.062 4.279 1.00 1.44 C HETATM 1239 O33 SXO A 101 -3.325 -14.271 4.633 1.00 1.99 O HETATM 1240 C34 SXO A 101 -3.414 -12.645 2.936 1.00 1.35 C HETATM 1241 O35 SXO A 101 -2.554 -13.355 2.406 1.00 1.90 O HETATM 1242 N36 SXO A 101 -3.853 -11.549 2.414 1.00 1.15 N HETATM 1243 C37 SXO A 101 -3.417 -10.998 1.142 1.00 1.21 C HETATM 1244 C38 SXO A 101 -2.813 -9.593 1.271 1.00 1.09 C HETATM 1245 C39 SXO A 101 -3.671 -8.611 2.069 1.00 0.89 C HETATM 1246 O40 SXO A 101 -4.308 -7.723 1.530 1.00 1.31 O HETATM 1247 N41 SXO A 101 -3.663 -8.794 3.367 1.00 0.78 N HETATM 1248 C42 SXO A 101 -4.394 -7.975 4.296 1.00 0.93 C HETATM 1249 C43 SXO A 101 -4.211 -8.491 5.688 1.00 1.09 C HETATM 1250 S1 SXO A 101 -2.565 -8.267 6.168 1.00 1.27 S HETATM 1251 C1 SXO A 101 -2.555 -6.523 6.199 1.00 0.99 C HETATM 1252 O1 SXO A 101 -3.559 -5.820 6.410 1.00 1.87 O HETATM 1253 C2 SXO A 101 -1.219 -5.904 5.885 1.00 0.95 C HETATM 1254 C3 SXO A 101 -1.219 -5.186 4.555 1.00 0.75 C HETATM 1255 C4 SXO A 101 0.144 -4.603 4.237 1.00 0.78 C HETATM 1256 C5 SXO A 101 0.132 -3.935 2.888 1.00 0.90 C HETATM 1257 C6 SXO A 101 1.463 -3.327 2.535 1.00 0.83 C HETATM 1258 C7 SXO A 101 1.397 -2.640 1.188 1.00 0.79 C HETATM 1259 C8 SXO A 101 2.724 -2.006 0.884 1.00 0.83 C HETATM 0 HO33 SXO A 101 -2.973 -14.701 3.826 1.00 1.99 H new HETATM 0 HN41 SXO A 101 -3.106 -9.562 3.740 1.00 0.78 H new HETATM 0 HN36 SXO A 101 -4.560 -11.030 2.934 1.00 1.15 H new HETATM 0 H43A SXO A 101 -4.876 -7.966 6.373 1.00 1.09 H new HETATM 0 H42A SXO A 101 -4.048 -6.943 4.234 1.00 0.93 H new HETATM 0 H38A SXO A 101 -1.835 -9.673 1.746 1.00 1.09 H new HETATM 0 H37A SXO A 101 -2.678 -11.665 0.698 1.00 1.21 H new HETATM 0 H31B SXO A 101 -6.999 -14.473 3.246 1.00 1.26 H new HETATM 0 H31A SXO A 101 -5.691 -13.839 2.219 1.00 1.26 H new HETATM 0 H30B SXO A 101 -5.695 -13.070 6.386 1.00 1.57 H new HETATM 0 H30A SXO A 101 -7.025 -13.982 5.634 1.00 1.57 H new HETATM 0 H28A SXO A 101 -6.106 -11.535 3.115 1.00 1.09 H new HETATM 0 H8B SXO A 101 2.962 -1.273 1.654 1.00 0.83 H new HETATM 0 H8A SXO A 101 3.498 -2.774 0.863 1.00 0.83 H new HETATM 0 H8 SXO A 101 2.677 -1.511 -0.086 1.00 0.83 H new HETATM 0 H7A SXO A 101 1.140 -3.361 0.412 1.00 0.79 H new HETATM 0 H7 SXO A 101 0.613 -1.883 1.192 1.00 0.79 H new HETATM 0 H6A SXO A 101 1.755 -2.609 3.301 1.00 0.83 H new HETATM 0 H6 SXO A 101 2.229 -4.102 2.516 1.00 0.83 H new HETATM 0 H5A SXO A 101 -0.144 -4.665 2.127 1.00 0.90 H new HETATM 0 H5 SXO A 101 -0.633 -3.159 2.877 1.00 0.90 H new HETATM 0 H4A SXO A 101 0.425 -3.881 5.004 1.00 0.78 H new HETATM 0 H43 SXO A 101 -4.475 -9.548 5.734 1.00 1.09 H new HETATM 0 H42 SXO A 101 -5.453 -7.973 4.037 1.00 0.93 H new HETATM 0 H4 SXO A 101 0.896 -5.392 4.252 1.00 0.78 H new HETATM 0 H3A SXO A 101 -1.512 -5.879 3.766 1.00 0.75 H new HETATM 0 H38 SXO A 101 -2.650 -9.187 0.273 1.00 1.09 H new HETATM 0 H37 SXO A 101 -4.265 -10.961 0.459 1.00 1.21 H new HETATM 0 H32 SXO A 101 -3.807 -12.261 4.997 1.00 1.44 H new HETATM 0 H31 SXO A 101 -5.371 -15.186 3.338 1.00 1.26 H new HETATM 0 H30 SXO A 101 -5.421 -14.732 5.810 1.00 1.57 H new HETATM 0 H3 SXO A 101 -1.962 -4.389 4.571 1.00 0.75 H new HETATM 0 H2A SXO A 101 -0.952 -5.202 6.675 1.00 0.95 H new HETATM 0 H28 SXO A 101 -6.038 -11.238 4.841 1.00 1.09 H new HETATM 0 H2 SXO A 101 -0.454 -6.680 5.876 1.00 0.95 H new