USER MOD reduce.3.24.130724 H: found=0, std=0, add=642, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 642 hydrogens (31 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -90:sc= 1.15 USER MOD Single : A 4 GLN :FLIP amide:sc= -0.835 F(o=-3.2!,f=-0.83) USER MOD Single : A 16 ASN :FLIP amide:sc= -5.34! C(o=-6.9!,f=-5.3!) USER MOD Single : A 27 LYS NZ :NH3+ -168:sc= 1.31 (180deg=1.06) USER MOD Single : A 30 LYS NZ :NH3+ 164:sc= 0.774 (180deg=0.356) USER MOD Single : A 31 SER OG : rot 180:sc= -0.242 USER MOD Single : A 33 THR OG1 : rot 170:sc= 0.145 USER MOD Single : A 42 SER OG : rot 130:sc= 0 USER MOD Single : A 43 MET CE :methyl 172:sc= -1.12 (180deg=-1.38) USER MOD Single : A 57 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00465) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 ASN : amide:sc= 0.954 K(o=0.95,f=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 THR OG1 : rot 180:sc= -2.19! USER MOD Single : A 73 THR OG1 : rot 91:sc= 1.2 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 HIS : no HD1:sc= 0 X(o=0,f=-0.0034) USER MOD Single : A 80 GLN : amide:sc= 1.19 K(o=1.2,f=-8.3!) USER MOD Single : A 101 SXH O33 : rot 138:sc= -0.487 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.663 -8.823 4.172 1.00 1.43 N ATOM 2 CA ALA A 1 13.067 -8.208 3.003 1.00 0.89 C ATOM 3 C ALA A 1 11.701 -8.787 2.793 1.00 0.84 C ATOM 4 O ALA A 1 11.538 -10.012 2.718 1.00 1.31 O ATOM 5 CB ALA A 1 13.928 -8.420 1.762 1.00 1.02 C ATOM 0 H1 ALA A 1 14.612 -8.427 4.326 1.00 1.43 H new ATOM 0 H2 ALA A 1 13.069 -8.634 5.005 1.00 1.43 H new ATOM 0 H3 ALA A 1 13.736 -9.850 4.025 1.00 1.43 H new ATOM 0 HA ALA A 1 12.994 -7.133 3.169 1.00 0.89 H new ATOM 0 HB1 ALA A 1 13.452 -7.946 0.904 1.00 1.02 H new ATOM 0 HB2 ALA A 1 14.911 -7.978 1.922 1.00 1.02 H new ATOM 0 HB3 ALA A 1 14.037 -9.488 1.573 1.00 1.02 H new ATOM 13 N ALA A 2 10.731 -7.918 2.738 1.00 0.70 N ATOM 14 CA ALA A 2 9.370 -8.267 2.522 1.00 0.62 C ATOM 15 C ALA A 2 9.182 -8.750 1.105 1.00 0.65 C ATOM 16 O ALA A 2 9.821 -8.253 0.174 1.00 0.87 O ATOM 17 CB ALA A 2 8.472 -7.081 2.822 1.00 0.59 C ATOM 0 H ALA A 2 10.880 -6.915 2.847 1.00 0.70 H new ATOM 0 HA ALA A 2 9.094 -9.077 3.197 1.00 0.62 H new ATOM 0 HB1 ALA A 2 7.432 -7.360 2.653 1.00 0.59 H new ATOM 0 HB2 ALA A 2 8.603 -6.779 3.861 1.00 0.59 H new ATOM 0 HB3 ALA A 2 8.736 -6.250 2.167 1.00 0.59 H new ATOM 23 N THR A 3 8.315 -9.694 0.937 1.00 0.51 N ATOM 24 CA THR A 3 8.099 -10.295 -0.331 1.00 0.54 C ATOM 25 C THR A 3 6.774 -9.831 -0.865 1.00 0.42 C ATOM 26 O THR A 3 6.182 -8.910 -0.296 1.00 0.37 O ATOM 27 CB THR A 3 8.099 -11.825 -0.192 1.00 0.64 C ATOM 28 OG1 THR A 3 7.228 -12.193 0.895 1.00 0.63 O ATOM 29 CG2 THR A 3 9.492 -12.348 0.080 1.00 0.82 C ATOM 0 H THR A 3 7.733 -10.071 1.685 1.00 0.51 H new ATOM 0 HA THR A 3 8.896 -10.007 -1.017 1.00 0.54 H new ATOM 0 HB THR A 3 7.748 -12.262 -1.127 1.00 0.64 H new ATOM 0 HG1 THR A 3 7.743 -12.231 1.728 1.00 0.63 H new ATOM 0 HG21 THR A 3 9.461 -13.434 0.174 1.00 0.82 H new ATOM 0 HG22 THR A 3 10.151 -12.073 -0.744 1.00 0.82 H new ATOM 0 HG23 THR A 3 9.869 -11.914 1.006 1.00 0.82 H new ATOM 37 N GLN A 4 6.286 -10.477 -1.906 1.00 0.44 N ATOM 38 CA GLN A 4 4.976 -10.195 -2.434 1.00 0.42 C ATOM 39 C GLN A 4 3.977 -10.412 -1.328 1.00 0.38 C ATOM 40 O GLN A 4 3.243 -9.522 -0.975 1.00 0.38 O ATOM 41 CB GLN A 4 4.702 -11.109 -3.670 1.00 0.52 C ATOM 42 CG GLN A 4 3.335 -10.958 -4.394 1.00 0.66 C ATOM 43 CD GLN A 4 2.160 -11.663 -3.704 1.00 0.76 C ATOM 44 OE1 GLN A 4 1.445 -10.963 -2.866 1.00 1.24 O flip ATOM 45 NE2 GLN A 4 1.893 -12.833 -3.956 1.00 0.63 N flip ATOM 0 H GLN A 4 6.790 -11.210 -2.405 1.00 0.44 H new ATOM 0 HA GLN A 4 4.897 -9.164 -2.779 1.00 0.42 H new ATOM 0 HB2 GLN A 4 5.490 -10.929 -4.401 1.00 0.52 H new ATOM 0 HB3 GLN A 4 4.798 -12.146 -3.348 1.00 0.52 H new ATOM 0 HG2 GLN A 4 3.102 -9.897 -4.483 1.00 0.66 H new ATOM 0 HG3 GLN A 4 3.431 -11.349 -5.407 1.00 0.66 H new ATOM 0 HE21 GLN A 4 2.469 -13.357 -4.615 1.00 0.63 H new ATOM 0 HE22 GLN A 4 1.095 -13.282 -3.507 1.00 0.63 H new ATOM 54 N GLU A 5 4.056 -11.568 -0.726 1.00 0.40 N ATOM 55 CA GLU A 5 3.128 -11.995 0.299 1.00 0.46 C ATOM 56 C GLU A 5 3.212 -11.077 1.534 1.00 0.37 C ATOM 57 O GLU A 5 2.193 -10.652 2.087 1.00 0.37 O ATOM 58 CB GLU A 5 3.458 -13.446 0.671 1.00 0.63 C ATOM 59 CG GLU A 5 3.552 -14.362 -0.551 1.00 1.35 C ATOM 60 CD GLU A 5 3.889 -15.792 -0.213 1.00 1.79 C ATOM 61 OE1 GLU A 5 5.063 -16.082 0.062 1.00 2.43 O ATOM 62 OE2 GLU A 5 2.976 -16.652 -0.180 1.00 2.08 O ATOM 0 H GLU A 5 4.779 -12.256 -0.935 1.00 0.40 H new ATOM 0 HA GLU A 5 2.107 -11.933 -0.077 1.00 0.46 H new ATOM 0 HB2 GLU A 5 4.403 -13.472 1.213 1.00 0.63 H new ATOM 0 HB3 GLU A 5 2.692 -13.827 1.347 1.00 0.63 H new ATOM 0 HG2 GLU A 5 2.602 -14.339 -1.085 1.00 1.35 H new ATOM 0 HG3 GLU A 5 4.309 -13.970 -1.230 1.00 1.35 H new ATOM 69 N GLU A 6 4.423 -10.716 1.896 1.00 0.36 N ATOM 70 CA GLU A 6 4.668 -9.931 3.100 1.00 0.37 C ATOM 71 C GLU A 6 4.292 -8.463 2.959 1.00 0.29 C ATOM 72 O GLU A 6 3.613 -7.929 3.840 1.00 0.31 O ATOM 73 CB GLU A 6 6.090 -10.091 3.555 1.00 0.46 C ATOM 74 CG GLU A 6 6.409 -11.507 3.950 1.00 0.67 C ATOM 75 CD GLU A 6 7.850 -11.704 4.224 1.00 1.38 C ATOM 76 OE1 GLU A 6 8.306 -11.347 5.320 1.00 1.91 O ATOM 77 OE2 GLU A 6 8.552 -12.244 3.337 1.00 2.07 O ATOM 0 H GLU A 6 5.265 -10.953 1.372 1.00 0.36 H new ATOM 0 HA GLU A 6 4.005 -10.330 3.868 1.00 0.37 H new ATOM 0 HB2 GLU A 6 6.762 -9.779 2.755 1.00 0.46 H new ATOM 0 HB3 GLU A 6 6.274 -9.430 4.402 1.00 0.46 H new ATOM 0 HG2 GLU A 6 5.833 -11.773 4.837 1.00 0.67 H new ATOM 0 HG3 GLU A 6 6.097 -12.183 3.154 1.00 0.67 H new ATOM 84 N ILE A 7 4.734 -7.794 1.869 1.00 0.24 N ATOM 85 CA ILE A 7 4.343 -6.404 1.643 1.00 0.19 C ATOM 86 C ILE A 7 2.832 -6.296 1.631 1.00 0.17 C ATOM 87 O ILE A 7 2.263 -5.423 2.289 1.00 0.20 O ATOM 88 CB ILE A 7 4.902 -5.882 0.313 1.00 0.18 C ATOM 89 CG1 ILE A 7 6.411 -5.933 0.353 1.00 0.23 C ATOM 90 CG2 ILE A 7 4.426 -4.453 0.047 1.00 0.19 C ATOM 91 CD1 ILE A 7 7.054 -5.633 -0.950 1.00 0.25 C ATOM 0 H ILE A 7 5.345 -8.191 1.155 1.00 0.24 H new ATOM 0 HA ILE A 7 4.753 -5.799 2.451 1.00 0.19 H new ATOM 0 HB ILE A 7 4.538 -6.513 -0.497 1.00 0.18 H new ATOM 0 HG12 ILE A 7 6.770 -5.222 1.097 1.00 0.23 H new ATOM 0 HG13 ILE A 7 6.723 -6.924 0.682 1.00 0.23 H new ATOM 0 HG21 ILE A 7 4.835 -4.104 -0.901 1.00 0.19 H new ATOM 0 HG22 ILE A 7 3.337 -4.435 0.001 1.00 0.19 H new ATOM 0 HG23 ILE A 7 4.766 -3.801 0.851 1.00 0.19 H new ATOM 0 HD11 ILE A 7 8.137 -5.689 -0.843 1.00 0.25 H new ATOM 0 HD12 ILE A 7 6.725 -6.359 -1.694 1.00 0.25 H new ATOM 0 HD13 ILE A 7 6.773 -4.631 -1.272 1.00 0.25 H new ATOM 103 N VAL A 8 2.204 -7.222 0.929 1.00 0.15 N ATOM 104 CA VAL A 8 0.740 -7.263 0.812 1.00 0.15 C ATOM 105 C VAL A 8 0.069 -7.280 2.182 1.00 0.17 C ATOM 106 O VAL A 8 -0.709 -6.384 2.491 1.00 0.19 O ATOM 107 CB VAL A 8 0.267 -8.472 -0.038 1.00 0.16 C ATOM 108 CG1 VAL A 8 -1.243 -8.667 0.059 1.00 0.20 C ATOM 109 CG2 VAL A 8 0.641 -8.230 -1.477 1.00 0.18 C ATOM 0 H VAL A 8 2.683 -7.967 0.423 1.00 0.15 H new ATOM 0 HA VAL A 8 0.439 -6.351 0.297 1.00 0.15 H new ATOM 0 HB VAL A 8 0.751 -9.371 0.343 1.00 0.16 H new ATOM 0 HG11 VAL A 8 -1.539 -9.522 -0.549 1.00 0.20 H new ATOM 0 HG12 VAL A 8 -1.521 -8.846 1.098 1.00 0.20 H new ATOM 0 HG13 VAL A 8 -1.749 -7.772 -0.303 1.00 0.20 H new ATOM 0 HG21 VAL A 8 0.314 -9.073 -2.085 1.00 0.18 H new ATOM 0 HG22 VAL A 8 0.158 -7.319 -1.830 1.00 0.18 H new ATOM 0 HG23 VAL A 8 1.723 -8.122 -1.559 1.00 0.18 H new ATOM 119 N ALA A 9 0.394 -8.270 3.000 1.00 0.19 N ATOM 120 CA ALA A 9 -0.206 -8.422 4.325 1.00 0.22 C ATOM 121 C ALA A 9 0.037 -7.190 5.207 1.00 0.18 C ATOM 122 O ALA A 9 -0.835 -6.797 5.986 1.00 0.20 O ATOM 123 CB ALA A 9 0.335 -9.670 4.997 1.00 0.28 C ATOM 0 H ALA A 9 1.078 -8.990 2.769 1.00 0.19 H new ATOM 0 HA ALA A 9 -1.284 -8.520 4.195 1.00 0.22 H new ATOM 0 HB1 ALA A 9 -0.116 -9.777 5.983 1.00 0.28 H new ATOM 0 HB2 ALA A 9 0.094 -10.543 4.391 1.00 0.28 H new ATOM 0 HB3 ALA A 9 1.417 -9.588 5.100 1.00 0.28 H new ATOM 129 N GLY A 10 1.183 -6.558 5.022 1.00 0.17 N ATOM 130 CA GLY A 10 1.557 -5.418 5.794 1.00 0.17 C ATOM 131 C GLY A 10 0.759 -4.222 5.398 1.00 0.15 C ATOM 132 O GLY A 10 0.307 -3.480 6.234 1.00 0.18 O ATOM 0 H GLY A 10 1.874 -6.834 4.325 1.00 0.17 H new ATOM 0 HA2 GLY A 10 1.407 -5.626 6.853 1.00 0.17 H new ATOM 0 HA3 GLY A 10 2.619 -5.213 5.657 1.00 0.17 H new ATOM 136 N LEU A 11 0.569 -4.044 4.109 1.00 0.14 N ATOM 137 CA LEU A 11 -0.249 -2.955 3.608 1.00 0.14 C ATOM 138 C LEU A 11 -1.684 -3.208 3.979 1.00 0.13 C ATOM 139 O LEU A 11 -2.372 -2.322 4.480 1.00 0.15 O ATOM 140 CB LEU A 11 -0.149 -2.847 2.084 1.00 0.14 C ATOM 141 CG LEU A 11 1.237 -2.631 1.494 1.00 0.18 C ATOM 142 CD1 LEU A 11 1.156 -2.521 -0.019 1.00 0.17 C ATOM 143 CD2 LEU A 11 1.887 -1.404 2.090 1.00 0.26 C ATOM 0 H LEU A 11 0.970 -4.640 3.385 1.00 0.14 H new ATOM 0 HA LEU A 11 0.108 -2.025 4.050 1.00 0.14 H new ATOM 0 HB2 LEU A 11 -0.562 -3.759 1.652 1.00 0.14 H new ATOM 0 HB3 LEU A 11 -0.786 -2.024 1.761 1.00 0.14 H new ATOM 0 HG LEU A 11 1.857 -3.493 1.742 1.00 0.18 H new ATOM 0 HD11 LEU A 11 2.155 -2.367 -0.427 1.00 0.17 H new ATOM 0 HD12 LEU A 11 0.735 -3.439 -0.429 1.00 0.17 H new ATOM 0 HD13 LEU A 11 0.520 -1.678 -0.289 1.00 0.17 H new ATOM 0 HD21 LEU A 11 2.877 -1.269 1.654 1.00 0.26 H new ATOM 0 HD22 LEU A 11 1.274 -0.528 1.878 1.00 0.26 H new ATOM 0 HD23 LEU A 11 1.980 -1.529 3.169 1.00 0.26 H new ATOM 155 N ALA A 12 -2.112 -4.441 3.762 1.00 0.12 N ATOM 156 CA ALA A 12 -3.462 -4.852 4.007 1.00 0.13 C ATOM 157 C ALA A 12 -3.883 -4.614 5.422 1.00 0.13 C ATOM 158 O ALA A 12 -4.939 -4.069 5.633 1.00 0.15 O ATOM 159 CB ALA A 12 -3.677 -6.290 3.651 1.00 0.14 C ATOM 0 H ALA A 12 -1.514 -5.186 3.406 1.00 0.12 H new ATOM 0 HA ALA A 12 -4.084 -4.233 3.361 1.00 0.13 H new ATOM 0 HB1 ALA A 12 -4.713 -6.563 3.851 1.00 0.14 H new ATOM 0 HB2 ALA A 12 -3.460 -6.439 2.593 1.00 0.14 H new ATOM 0 HB3 ALA A 12 -3.015 -6.916 4.249 1.00 0.14 H new ATOM 165 N GLU A 13 -3.061 -5.004 6.403 1.00 0.13 N ATOM 166 CA GLU A 13 -3.429 -4.799 7.810 1.00 0.18 C ATOM 167 C GLU A 13 -3.675 -3.334 8.110 1.00 0.18 C ATOM 168 O GLU A 13 -4.572 -2.995 8.864 1.00 0.27 O ATOM 169 CB GLU A 13 -2.421 -5.393 8.797 1.00 0.27 C ATOM 170 CG GLU A 13 -1.017 -4.888 8.616 1.00 0.28 C ATOM 171 CD GLU A 13 -0.147 -5.129 9.803 1.00 0.55 C ATOM 172 OE1 GLU A 13 0.414 -6.236 9.909 1.00 0.76 O ATOM 173 OE2 GLU A 13 -0.034 -4.256 10.686 1.00 0.66 O ATOM 0 H GLU A 13 -2.157 -5.453 6.256 1.00 0.13 H new ATOM 0 HA GLU A 13 -4.360 -5.347 7.954 1.00 0.18 H new ATOM 0 HB2 GLU A 13 -2.748 -5.170 9.813 1.00 0.27 H new ATOM 0 HB3 GLU A 13 -2.422 -6.478 8.693 1.00 0.27 H new ATOM 0 HG2 GLU A 13 -0.574 -5.371 7.745 1.00 0.28 H new ATOM 0 HG3 GLU A 13 -1.047 -3.819 8.407 1.00 0.28 H new ATOM 180 N ILE A 14 -2.919 -2.482 7.471 1.00 0.13 N ATOM 181 CA ILE A 14 -3.097 -1.046 7.634 1.00 0.13 C ATOM 182 C ILE A 14 -4.453 -0.628 7.004 1.00 0.13 C ATOM 183 O ILE A 14 -5.274 0.048 7.641 1.00 0.17 O ATOM 184 CB ILE A 14 -1.947 -0.294 6.959 1.00 0.15 C ATOM 185 CG1 ILE A 14 -0.619 -0.815 7.491 1.00 0.19 C ATOM 186 CG2 ILE A 14 -2.071 1.184 7.280 1.00 0.17 C ATOM 187 CD1 ILE A 14 0.562 -0.406 6.658 1.00 0.25 C ATOM 0 H ILE A 14 -2.171 -2.748 6.830 1.00 0.13 H new ATOM 0 HA ILE A 14 -3.097 -0.796 8.695 1.00 0.13 H new ATOM 0 HB ILE A 14 -1.989 -0.445 5.880 1.00 0.15 H new ATOM 0 HG12 ILE A 14 -0.478 -0.454 8.510 1.00 0.19 H new ATOM 0 HG13 ILE A 14 -0.659 -1.903 7.542 1.00 0.19 H new ATOM 0 HG21 ILE A 14 -1.256 1.729 6.804 1.00 0.17 H new ATOM 0 HG22 ILE A 14 -3.025 1.558 6.908 1.00 0.17 H new ATOM 0 HG23 ILE A 14 -2.021 1.327 8.359 1.00 0.17 H new ATOM 0 HD11 ILE A 14 1.474 -0.812 7.096 1.00 0.25 H new ATOM 0 HD12 ILE A 14 0.443 -0.790 5.645 1.00 0.25 H new ATOM 0 HD13 ILE A 14 0.627 0.682 6.628 1.00 0.25 H new ATOM 199 N VAL A 15 -4.666 -1.041 5.752 1.00 0.10 N ATOM 200 CA VAL A 15 -5.920 -0.825 5.018 1.00 0.11 C ATOM 201 C VAL A 15 -7.112 -1.344 5.830 1.00 0.12 C ATOM 202 O VAL A 15 -8.146 -0.703 5.883 1.00 0.17 O ATOM 203 CB VAL A 15 -5.869 -1.545 3.650 1.00 0.12 C ATOM 204 CG1 VAL A 15 -7.136 -1.309 2.835 1.00 0.20 C ATOM 205 CG2 VAL A 15 -4.671 -1.068 2.882 1.00 0.15 C ATOM 0 H VAL A 15 -3.963 -1.543 5.210 1.00 0.10 H new ATOM 0 HA VAL A 15 -6.043 0.246 4.855 1.00 0.11 H new ATOM 0 HB VAL A 15 -5.794 -2.617 3.835 1.00 0.12 H new ATOM 0 HG11 VAL A 15 -7.058 -1.832 1.882 1.00 0.20 H new ATOM 0 HG12 VAL A 15 -7.998 -1.685 3.386 1.00 0.20 H new ATOM 0 HG13 VAL A 15 -7.258 -0.241 2.654 1.00 0.20 H new ATOM 0 HG21 VAL A 15 -4.632 -1.574 1.917 1.00 0.15 H new ATOM 0 HG22 VAL A 15 -4.744 0.008 2.725 1.00 0.15 H new ATOM 0 HG23 VAL A 15 -3.765 -1.291 3.445 1.00 0.15 H new ATOM 215 N ASN A 16 -6.933 -2.493 6.450 1.00 0.11 N ATOM 216 CA ASN A 16 -7.928 -3.121 7.342 1.00 0.15 C ATOM 217 C ASN A 16 -8.343 -2.201 8.463 1.00 0.19 C ATOM 218 O ASN A 16 -9.516 -2.139 8.819 1.00 0.27 O ATOM 219 CB ASN A 16 -7.369 -4.416 7.955 1.00 0.18 C ATOM 220 CG ASN A 16 -7.627 -5.643 7.152 1.00 0.32 C ATOM 221 OD1 ASN A 16 -6.824 -5.881 6.182 1.00 0.85 O flip ATOM 222 ND2 ASN A 16 -8.591 -6.349 7.377 1.00 0.15 N flip ATOM 0 H ASN A 16 -6.078 -3.040 6.356 1.00 0.11 H new ATOM 0 HA ASN A 16 -8.800 -3.342 6.727 1.00 0.15 H new ATOM 0 HB2 ASN A 16 -6.293 -4.304 8.088 1.00 0.18 H new ATOM 0 HB3 ASN A 16 -7.801 -4.549 8.947 1.00 0.18 H new ATOM 0 HD21 ASN A 16 -9.211 -6.132 8.157 1.00 0.15 H new ATOM 0 HD22 ASN A 16 -8.780 -7.158 6.785 1.00 0.15 H new ATOM 229 N GLU A 17 -7.399 -1.480 9.014 1.00 0.21 N ATOM 230 CA GLU A 17 -7.680 -0.625 10.143 1.00 0.29 C ATOM 231 C GLU A 17 -8.394 0.656 9.733 1.00 0.27 C ATOM 232 O GLU A 17 -9.377 1.040 10.358 1.00 0.39 O ATOM 233 CB GLU A 17 -6.402 -0.298 10.919 1.00 0.40 C ATOM 234 CG GLU A 17 -5.656 -1.523 11.429 1.00 0.51 C ATOM 235 CD GLU A 17 -6.501 -2.410 12.311 1.00 1.42 C ATOM 236 OE1 GLU A 17 -7.190 -3.310 11.793 1.00 2.35 O ATOM 237 OE2 GLU A 17 -6.476 -2.239 13.541 1.00 1.56 O ATOM 0 H GLU A 17 -6.429 -1.467 8.700 1.00 0.21 H new ATOM 0 HA GLU A 17 -8.353 -1.180 10.796 1.00 0.29 H new ATOM 0 HB2 GLU A 17 -5.737 0.278 10.276 1.00 0.40 H new ATOM 0 HB3 GLU A 17 -6.657 0.338 11.766 1.00 0.40 H new ATOM 0 HG2 GLU A 17 -5.298 -2.103 10.578 1.00 0.51 H new ATOM 0 HG3 GLU A 17 -4.777 -1.199 11.986 1.00 0.51 H new ATOM 244 N ILE A 18 -7.934 1.298 8.673 1.00 0.21 N ATOM 245 CA ILE A 18 -8.513 2.594 8.327 1.00 0.22 C ATOM 246 C ILE A 18 -9.694 2.428 7.354 1.00 0.23 C ATOM 247 O ILE A 18 -10.800 2.892 7.637 1.00 0.28 O ATOM 248 CB ILE A 18 -7.482 3.486 7.628 1.00 0.21 C ATOM 249 CG1 ILE A 18 -6.100 3.376 8.265 1.00 0.24 C ATOM 250 CG2 ILE A 18 -7.951 4.941 7.701 1.00 0.28 C ATOM 251 CD1 ILE A 18 -5.041 4.072 7.464 1.00 0.27 C ATOM 0 H ILE A 18 -7.193 0.965 8.057 1.00 0.21 H new ATOM 0 HA ILE A 18 -8.844 3.047 9.261 1.00 0.22 H new ATOM 0 HB ILE A 18 -7.399 3.153 6.593 1.00 0.21 H new ATOM 0 HG12 ILE A 18 -6.131 3.802 9.268 1.00 0.24 H new ATOM 0 HG13 ILE A 18 -5.836 2.324 8.373 1.00 0.24 H new ATOM 0 HG21 ILE A 18 -7.223 5.583 7.206 1.00 0.28 H new ATOM 0 HG22 ILE A 18 -8.917 5.037 7.205 1.00 0.28 H new ATOM 0 HG23 ILE A 18 -8.048 5.240 8.745 1.00 0.28 H new ATOM 0 HD11 ILE A 18 -4.078 3.963 7.962 1.00 0.27 H new ATOM 0 HD12 ILE A 18 -4.988 3.630 6.469 1.00 0.27 H new ATOM 0 HD13 ILE A 18 -5.287 5.130 7.378 1.00 0.27 H new ATOM 263 N ALA A 19 -9.468 1.764 6.213 1.00 0.21 N ATOM 264 CA ALA A 19 -10.562 1.548 5.254 1.00 0.26 C ATOM 265 C ALA A 19 -11.449 0.404 5.696 1.00 0.26 C ATOM 266 O ALA A 19 -12.661 0.562 5.847 1.00 0.44 O ATOM 267 CB ALA A 19 -10.040 1.282 3.844 1.00 0.28 C ATOM 0 H ALA A 19 -8.566 1.377 5.935 1.00 0.21 H new ATOM 0 HA ALA A 19 -11.148 2.467 5.230 1.00 0.26 H new ATOM 0 HB1 ALA A 19 -10.881 1.128 3.168 1.00 0.28 H new ATOM 0 HB2 ALA A 19 -9.454 2.137 3.506 1.00 0.28 H new ATOM 0 HB3 ALA A 19 -9.412 0.391 3.851 1.00 0.28 H new ATOM 273 N GLY A 20 -10.838 -0.731 5.924 1.00 0.18 N ATOM 274 CA GLY A 20 -11.574 -1.899 6.303 1.00 0.22 C ATOM 275 C GLY A 20 -11.503 -2.993 5.265 1.00 0.18 C ATOM 276 O GLY A 20 -12.229 -3.976 5.361 1.00 0.27 O ATOM 0 H GLY A 20 -9.830 -0.866 5.852 1.00 0.18 H new ATOM 0 HA2 GLY A 20 -11.187 -2.276 7.250 1.00 0.22 H new ATOM 0 HA3 GLY A 20 -12.617 -1.629 6.470 1.00 0.22 H new ATOM 280 N ILE A 21 -10.630 -2.833 4.261 1.00 0.14 N ATOM 281 CA ILE A 21 -10.472 -3.861 3.259 1.00 0.15 C ATOM 282 C ILE A 21 -9.714 -4.986 3.887 1.00 0.16 C ATOM 283 O ILE A 21 -8.593 -4.768 4.325 1.00 0.17 O ATOM 284 CB ILE A 21 -9.682 -3.359 2.036 1.00 0.17 C ATOM 285 CG1 ILE A 21 -10.418 -2.196 1.395 1.00 0.21 C ATOM 286 CG2 ILE A 21 -9.481 -4.490 1.033 1.00 0.22 C ATOM 287 CD1 ILE A 21 -11.835 -2.540 1.021 1.00 0.25 C ATOM 0 H ILE A 21 -10.038 -2.012 4.133 1.00 0.14 H new ATOM 0 HA ILE A 21 -11.458 -4.170 2.913 1.00 0.15 H new ATOM 0 HB ILE A 21 -8.699 -3.017 2.360 1.00 0.17 H new ATOM 0 HG12 ILE A 21 -10.423 -1.351 2.084 1.00 0.21 H new ATOM 0 HG13 ILE A 21 -9.878 -1.877 0.503 1.00 0.21 H new ATOM 0 HG21 ILE A 21 -8.921 -4.120 0.174 1.00 0.22 H new ATOM 0 HG22 ILE A 21 -8.927 -5.301 1.505 1.00 0.22 H new ATOM 0 HG23 ILE A 21 -10.452 -4.859 0.701 1.00 0.22 H new ATOM 0 HD11 ILE A 21 -12.313 -1.672 0.567 1.00 0.25 H new ATOM 0 HD12 ILE A 21 -11.833 -3.366 0.310 1.00 0.25 H new ATOM 0 HD13 ILE A 21 -12.387 -2.832 1.915 1.00 0.25 H new ATOM 299 N PRO A 22 -10.305 -6.189 3.953 1.00 0.21 N ATOM 300 CA PRO A 22 -9.711 -7.316 4.646 1.00 0.24 C ATOM 301 C PRO A 22 -8.367 -7.706 4.102 1.00 0.21 C ATOM 302 O PRO A 22 -8.036 -7.459 2.928 1.00 0.21 O ATOM 303 CB PRO A 22 -10.715 -8.444 4.500 1.00 0.33 C ATOM 304 CG PRO A 22 -11.980 -7.785 4.112 1.00 0.33 C ATOM 305 CD PRO A 22 -11.595 -6.552 3.349 1.00 0.25 C ATOM 0 HA PRO A 22 -9.515 -7.064 5.688 1.00 0.24 H new ATOM 0 HB2 PRO A 22 -10.396 -9.161 3.743 1.00 0.33 H new ATOM 0 HB3 PRO A 22 -10.828 -8.995 5.434 1.00 0.33 H new ATOM 0 HG2 PRO A 22 -12.591 -8.447 3.499 1.00 0.33 H new ATOM 0 HG3 PRO A 22 -12.571 -7.529 4.991 1.00 0.33 H new ATOM 0 HD2 PRO A 22 -11.501 -6.749 2.281 1.00 0.25 H new ATOM 0 HD3 PRO A 22 -12.333 -5.758 3.463 1.00 0.25 H new ATOM 313 N VAL A 23 -7.618 -8.373 4.954 1.00 0.24 N ATOM 314 CA VAL A 23 -6.232 -8.683 4.718 1.00 0.29 C ATOM 315 C VAL A 23 -6.055 -9.684 3.557 1.00 0.35 C ATOM 316 O VAL A 23 -4.960 -9.870 3.035 1.00 0.51 O ATOM 317 CB VAL A 23 -5.556 -9.201 6.027 1.00 0.37 C ATOM 318 CG1 VAL A 23 -6.015 -10.605 6.393 1.00 0.84 C ATOM 319 CG2 VAL A 23 -4.041 -9.073 5.992 1.00 0.90 C ATOM 0 H VAL A 23 -7.967 -8.720 5.847 1.00 0.24 H new ATOM 0 HA VAL A 23 -5.732 -7.762 4.417 1.00 0.29 H new ATOM 0 HB VAL A 23 -5.894 -8.546 6.830 1.00 0.37 H new ATOM 0 HG11 VAL A 23 -5.518 -10.923 7.310 1.00 0.84 H new ATOM 0 HG12 VAL A 23 -7.094 -10.607 6.546 1.00 0.84 H new ATOM 0 HG13 VAL A 23 -5.762 -11.293 5.586 1.00 0.84 H new ATOM 0 HG21 VAL A 23 -3.623 -9.447 6.926 1.00 0.90 H new ATOM 0 HG22 VAL A 23 -3.646 -9.654 5.159 1.00 0.90 H new ATOM 0 HG23 VAL A 23 -3.767 -8.026 5.866 1.00 0.90 H new ATOM 329 N GLU A 24 -7.151 -10.292 3.145 1.00 0.37 N ATOM 330 CA GLU A 24 -7.124 -11.225 2.055 1.00 0.54 C ATOM 331 C GLU A 24 -7.762 -10.652 0.811 1.00 0.40 C ATOM 332 O GLU A 24 -7.598 -11.204 -0.265 1.00 0.46 O ATOM 333 CB GLU A 24 -7.806 -12.534 2.422 1.00 0.87 C ATOM 334 CG GLU A 24 -7.172 -13.260 3.580 1.00 1.32 C ATOM 335 CD GLU A 24 -5.690 -13.510 3.374 1.00 2.07 C ATOM 336 OE1 GLU A 24 -5.265 -13.849 2.256 1.00 2.34 O ATOM 337 OE2 GLU A 24 -4.925 -13.393 4.340 1.00 2.99 O ATOM 0 H GLU A 24 -8.073 -10.149 3.557 1.00 0.37 H new ATOM 0 HA GLU A 24 -6.073 -11.424 1.845 1.00 0.54 H new ATOM 0 HB2 GLU A 24 -8.850 -12.331 2.663 1.00 0.87 H new ATOM 0 HB3 GLU A 24 -7.801 -13.189 1.551 1.00 0.87 H new ATOM 0 HG2 GLU A 24 -7.315 -12.678 4.490 1.00 1.32 H new ATOM 0 HG3 GLU A 24 -7.680 -14.213 3.728 1.00 1.32 H new ATOM 344 N ASP A 25 -8.493 -9.545 0.936 1.00 0.30 N ATOM 345 CA ASP A 25 -9.141 -8.971 -0.242 1.00 0.25 C ATOM 346 C ASP A 25 -8.051 -8.251 -1.014 1.00 0.20 C ATOM 347 O ASP A 25 -7.998 -8.281 -2.243 1.00 0.20 O ATOM 348 CB ASP A 25 -10.271 -8.006 0.152 1.00 0.31 C ATOM 349 CG ASP A 25 -11.355 -7.871 -0.923 1.00 0.42 C ATOM 350 OD1 ASP A 25 -11.088 -7.380 -2.022 1.00 0.53 O ATOM 351 OD2 ASP A 25 -12.504 -8.286 -0.665 1.00 0.71 O ATOM 0 H ASP A 25 -8.648 -9.042 1.810 1.00 0.30 H new ATOM 0 HA ASP A 25 -9.608 -9.748 -0.848 1.00 0.25 H new ATOM 0 HB2 ASP A 25 -10.729 -8.353 1.078 1.00 0.31 H new ATOM 0 HB3 ASP A 25 -9.846 -7.023 0.355 1.00 0.31 H new ATOM 356 N VAL A 26 -7.149 -7.640 -0.243 1.00 0.18 N ATOM 357 CA VAL A 26 -5.928 -7.053 -0.723 1.00 0.16 C ATOM 358 C VAL A 26 -5.045 -8.184 -1.220 1.00 0.16 C ATOM 359 O VAL A 26 -4.460 -8.927 -0.433 1.00 0.19 O ATOM 360 CB VAL A 26 -5.205 -6.310 0.437 1.00 0.15 C ATOM 361 CG1 VAL A 26 -3.844 -5.786 0.006 1.00 0.16 C ATOM 362 CG2 VAL A 26 -6.061 -5.170 0.953 1.00 0.18 C ATOM 0 H VAL A 26 -7.267 -7.545 0.766 1.00 0.18 H new ATOM 0 HA VAL A 26 -6.136 -6.338 -1.519 1.00 0.16 H new ATOM 0 HB VAL A 26 -5.048 -7.031 1.239 1.00 0.15 H new ATOM 0 HG11 VAL A 26 -3.370 -5.273 0.843 1.00 0.16 H new ATOM 0 HG12 VAL A 26 -3.217 -6.619 -0.311 1.00 0.16 H new ATOM 0 HG13 VAL A 26 -3.968 -5.089 -0.823 1.00 0.16 H new ATOM 0 HG21 VAL A 26 -5.540 -4.662 1.764 1.00 0.18 H new ATOM 0 HG22 VAL A 26 -6.252 -4.464 0.145 1.00 0.18 H new ATOM 0 HG23 VAL A 26 -7.008 -5.564 1.321 1.00 0.18 H new ATOM 372 N LYS A 27 -5.084 -8.396 -2.497 1.00 0.21 N ATOM 373 CA LYS A 27 -4.299 -9.426 -3.107 1.00 0.25 C ATOM 374 C LYS A 27 -3.090 -8.809 -3.780 1.00 0.44 C ATOM 375 O LYS A 27 -2.119 -8.519 -3.124 1.00 1.20 O ATOM 376 CB LYS A 27 -5.169 -10.256 -4.042 1.00 0.26 C ATOM 377 CG LYS A 27 -6.378 -10.851 -3.336 1.00 0.36 C ATOM 378 CD LYS A 27 -7.245 -11.673 -4.259 1.00 1.43 C ATOM 379 CE LYS A 27 -8.617 -11.930 -3.644 1.00 1.66 C ATOM 380 NZ LYS A 27 -8.545 -12.601 -2.332 1.00 2.03 N ATOM 0 H LYS A 27 -5.660 -7.861 -3.147 1.00 0.21 H new ATOM 0 HA LYS A 27 -3.917 -10.117 -2.356 1.00 0.25 H new ATOM 0 HB2 LYS A 27 -5.506 -9.632 -4.870 1.00 0.26 H new ATOM 0 HB3 LYS A 27 -4.571 -11.060 -4.472 1.00 0.26 H new ATOM 0 HG2 LYS A 27 -6.040 -11.476 -2.509 1.00 0.36 H new ATOM 0 HG3 LYS A 27 -6.974 -10.047 -2.905 1.00 0.36 H new ATOM 0 HD2 LYS A 27 -7.362 -11.154 -5.211 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -6.755 -12.623 -4.472 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -9.142 -10.981 -3.532 1.00 1.66 H new ATOM 0 HE3 LYS A 27 -9.206 -12.542 -4.327 1.00 1.66 H new ATOM 0 HZ1 LYS A 27 -9.493 -12.931 -2.058 1.00 2.03 H new ATOM 0 HZ2 LYS A 27 -7.900 -13.414 -2.393 1.00 2.03 H new ATOM 0 HZ3 LYS A 27 -8.192 -11.932 -1.619 1.00 2.03 H new ATOM 394 N LEU A 28 -3.155 -8.562 -5.059 1.00 0.34 N ATOM 395 CA LEU A 28 -2.068 -7.823 -5.702 1.00 0.34 C ATOM 396 C LEU A 28 -2.568 -7.055 -6.919 1.00 0.32 C ATOM 397 O LEU A 28 -2.284 -5.883 -7.085 1.00 0.46 O ATOM 398 CB LEU A 28 -0.825 -8.731 -5.995 1.00 0.56 C ATOM 399 CG LEU A 28 -0.750 -9.530 -7.302 1.00 0.58 C ATOM 400 CD1 LEU A 28 -0.190 -8.666 -8.430 1.00 1.20 C ATOM 401 CD2 LEU A 28 0.101 -10.775 -7.112 1.00 1.12 C ATOM 0 H LEU A 28 -3.918 -8.845 -5.674 1.00 0.34 H new ATOM 0 HA LEU A 28 -1.709 -7.074 -4.996 1.00 0.34 H new ATOM 0 HB2 LEU A 28 0.059 -8.094 -5.953 1.00 0.56 H new ATOM 0 HB3 LEU A 28 -0.743 -9.444 -5.174 1.00 0.56 H new ATOM 0 HG LEU A 28 -1.759 -9.838 -7.576 1.00 0.58 H new ATOM 0 HD11 LEU A 28 -0.145 -9.251 -9.348 1.00 1.20 H new ATOM 0 HD12 LEU A 28 -0.837 -7.802 -8.582 1.00 1.20 H new ATOM 0 HD13 LEU A 28 0.812 -8.327 -8.166 1.00 1.20 H new ATOM 0 HD21 LEU A 28 0.145 -11.332 -8.048 1.00 1.12 H new ATOM 0 HD22 LEU A 28 1.109 -10.485 -6.815 1.00 1.12 H new ATOM 0 HD23 LEU A 28 -0.340 -11.402 -6.337 1.00 1.12 H new ATOM 413 N ASP A 29 -3.421 -7.665 -7.689 1.00 0.34 N ATOM 414 CA ASP A 29 -3.944 -7.065 -8.920 1.00 0.46 C ATOM 415 C ASP A 29 -5.163 -6.258 -8.563 1.00 0.34 C ATOM 416 O ASP A 29 -5.993 -5.936 -9.395 1.00 0.56 O ATOM 417 CB ASP A 29 -4.353 -8.162 -9.903 1.00 0.79 C ATOM 418 CG ASP A 29 -3.238 -9.092 -10.305 1.00 1.41 C ATOM 419 OD1 ASP A 29 -2.484 -8.786 -11.260 1.00 1.85 O ATOM 420 OD2 ASP A 29 -3.116 -10.180 -9.692 1.00 2.12 O ATOM 0 H ASP A 29 -3.786 -8.598 -7.495 1.00 0.34 H new ATOM 0 HA ASP A 29 -3.180 -6.439 -9.380 1.00 0.46 H new ATOM 0 HB2 ASP A 29 -5.156 -8.750 -9.458 1.00 0.79 H new ATOM 0 HB3 ASP A 29 -4.760 -7.695 -10.800 1.00 0.79 H new ATOM 425 N LYS A 30 -5.219 -5.894 -7.320 1.00 0.26 N ATOM 426 CA LYS A 30 -6.311 -5.255 -6.745 1.00 0.21 C ATOM 427 C LYS A 30 -5.999 -3.820 -6.576 1.00 0.22 C ATOM 428 O LYS A 30 -5.124 -3.442 -5.800 1.00 0.32 O ATOM 429 CB LYS A 30 -6.672 -5.917 -5.405 1.00 0.23 C ATOM 430 CG LYS A 30 -7.649 -7.093 -5.504 1.00 0.43 C ATOM 431 CD LYS A 30 -7.220 -8.180 -6.472 1.00 0.61 C ATOM 432 CE LYS A 30 -8.291 -9.259 -6.608 1.00 0.66 C ATOM 433 NZ LYS A 30 -9.522 -8.754 -7.261 1.00 1.38 N ATOM 0 H LYS A 30 -4.454 -6.053 -6.664 1.00 0.26 H new ATOM 0 HA LYS A 30 -7.180 -5.347 -7.397 1.00 0.21 H new ATOM 0 HB2 LYS A 30 -5.755 -6.266 -4.931 1.00 0.23 H new ATOM 0 HB3 LYS A 30 -7.103 -5.161 -4.748 1.00 0.23 H new ATOM 0 HG2 LYS A 30 -7.773 -7.532 -4.514 1.00 0.43 H new ATOM 0 HG3 LYS A 30 -8.625 -6.715 -5.809 1.00 0.43 H new ATOM 0 HD2 LYS A 30 -7.018 -7.740 -7.449 1.00 0.61 H new ATOM 0 HD3 LYS A 30 -6.289 -8.630 -6.127 1.00 0.61 H new ATOM 0 HE2 LYS A 30 -7.892 -10.092 -7.186 1.00 0.66 H new ATOM 0 HE3 LYS A 30 -8.540 -9.647 -5.620 1.00 0.66 H new ATOM 0 HZ1 LYS A 30 -10.103 -9.557 -7.575 1.00 1.38 H new ATOM 0 HZ2 LYS A 30 -10.063 -8.179 -6.584 1.00 1.38 H new ATOM 0 HZ3 LYS A 30 -9.265 -8.171 -8.083 1.00 1.38 H new ATOM 447 N SER A 31 -6.613 -3.056 -7.380 1.00 0.20 N ATOM 448 CA SER A 31 -6.534 -1.635 -7.298 1.00 0.21 C ATOM 449 C SER A 31 -7.244 -1.214 -6.016 1.00 0.19 C ATOM 450 O SER A 31 -8.452 -1.389 -5.902 1.00 0.21 O ATOM 451 CB SER A 31 -7.239 -1.027 -8.515 1.00 0.26 C ATOM 452 OG SER A 31 -6.817 -1.665 -9.718 1.00 1.23 O ATOM 0 H SER A 31 -7.204 -3.395 -8.139 1.00 0.20 H new ATOM 0 HA SER A 31 -5.499 -1.293 -7.286 1.00 0.21 H new ATOM 0 HB2 SER A 31 -8.318 -1.129 -8.404 1.00 0.26 H new ATOM 0 HB3 SER A 31 -7.024 0.040 -8.570 1.00 0.26 H new ATOM 0 HG SER A 31 -7.281 -1.263 -10.482 1.00 1.23 H new ATOM 458 N PHE A 32 -6.489 -0.785 -5.034 1.00 0.21 N ATOM 459 CA PHE A 32 -7.042 -0.319 -3.758 1.00 0.20 C ATOM 460 C PHE A 32 -8.298 0.585 -3.918 1.00 0.23 C ATOM 461 O PHE A 32 -9.396 0.212 -3.459 1.00 0.28 O ATOM 462 CB PHE A 32 -5.985 0.378 -2.926 1.00 0.21 C ATOM 463 CG PHE A 32 -5.084 -0.542 -2.166 1.00 0.18 C ATOM 464 CD1 PHE A 32 -5.513 -1.111 -0.977 1.00 0.22 C ATOM 465 CD2 PHE A 32 -3.816 -0.828 -2.618 1.00 0.17 C ATOM 466 CE1 PHE A 32 -4.696 -1.952 -0.260 1.00 0.22 C ATOM 467 CE2 PHE A 32 -2.988 -1.665 -1.905 1.00 0.18 C ATOM 468 CZ PHE A 32 -3.424 -2.228 -0.725 1.00 0.18 C ATOM 0 H PHE A 32 -5.471 -0.744 -5.084 1.00 0.21 H new ATOM 0 HA PHE A 32 -7.373 -1.215 -3.233 1.00 0.20 H new ATOM 0 HB2 PHE A 32 -5.377 1.000 -3.582 1.00 0.21 H new ATOM 0 HB3 PHE A 32 -6.479 1.046 -2.221 1.00 0.21 H new ATOM 0 HD1 PHE A 32 -6.504 -0.890 -0.609 1.00 0.22 H new ATOM 0 HD2 PHE A 32 -3.467 -0.391 -3.542 1.00 0.17 H new ATOM 0 HE1 PHE A 32 -5.046 -2.394 0.661 1.00 0.22 H new ATOM 0 HE2 PHE A 32 -1.995 -1.881 -2.271 1.00 0.18 H new ATOM 0 HZ PHE A 32 -2.773 -2.883 -0.165 1.00 0.18 H new ATOM 478 N THR A 33 -8.145 1.741 -4.546 1.00 0.25 N ATOM 479 CA THR A 33 -9.235 2.662 -4.843 1.00 0.37 C ATOM 480 C THR A 33 -10.124 2.214 -6.036 1.00 0.37 C ATOM 481 O THR A 33 -10.594 3.039 -6.813 1.00 0.59 O ATOM 482 CB THR A 33 -8.617 4.025 -5.154 1.00 0.56 C ATOM 483 OG1 THR A 33 -7.348 3.797 -5.813 1.00 1.39 O ATOM 484 CG2 THR A 33 -8.401 4.825 -3.887 1.00 0.88 C ATOM 0 H THR A 33 -7.238 2.074 -4.872 1.00 0.25 H new ATOM 0 HA THR A 33 -9.892 2.694 -3.974 1.00 0.37 H new ATOM 0 HB THR A 33 -9.290 4.595 -5.795 1.00 0.56 H new ATOM 0 HG1 THR A 33 -7.006 4.645 -6.167 1.00 1.39 H new ATOM 0 HG21 THR A 33 -7.960 5.790 -4.137 1.00 0.88 H new ATOM 0 HG22 THR A 33 -9.357 4.981 -3.388 1.00 0.88 H new ATOM 0 HG23 THR A 33 -7.730 4.281 -3.223 1.00 0.88 H new ATOM 492 N ASP A 34 -10.414 0.924 -6.134 1.00 0.27 N ATOM 493 CA ASP A 34 -11.262 0.411 -7.220 1.00 0.29 C ATOM 494 C ASP A 34 -11.762 -0.988 -6.923 1.00 0.30 C ATOM 495 O ASP A 34 -12.942 -1.193 -6.660 1.00 0.46 O ATOM 496 CB ASP A 34 -10.513 0.425 -8.570 1.00 0.34 C ATOM 497 CG ASP A 34 -11.320 -0.175 -9.710 1.00 0.44 C ATOM 498 OD1 ASP A 34 -12.135 0.531 -10.318 1.00 0.59 O ATOM 499 OD2 ASP A 34 -11.134 -1.362 -10.030 1.00 0.54 O ATOM 0 H ASP A 34 -10.081 0.212 -5.484 1.00 0.27 H new ATOM 0 HA ASP A 34 -12.123 1.076 -7.291 1.00 0.29 H new ATOM 0 HB2 ASP A 34 -10.250 1.453 -8.821 1.00 0.34 H new ATOM 0 HB3 ASP A 34 -9.579 -0.127 -8.465 1.00 0.34 H new ATOM 504 N ASP A 35 -10.845 -1.922 -6.904 1.00 0.22 N ATOM 505 CA ASP A 35 -11.137 -3.348 -6.736 1.00 0.25 C ATOM 506 C ASP A 35 -11.653 -3.590 -5.372 1.00 0.28 C ATOM 507 O ASP A 35 -12.699 -4.192 -5.180 1.00 0.47 O ATOM 508 CB ASP A 35 -9.863 -4.152 -6.836 1.00 0.29 C ATOM 509 CG ASP A 35 -10.107 -5.612 -7.131 1.00 0.88 C ATOM 510 OD1 ASP A 35 -10.639 -6.343 -6.276 1.00 1.28 O ATOM 511 OD2 ASP A 35 -9.735 -6.061 -8.225 1.00 1.31 O ATOM 0 H ASP A 35 -9.850 -1.722 -7.006 1.00 0.22 H new ATOM 0 HA ASP A 35 -11.855 -3.635 -7.504 1.00 0.25 H new ATOM 0 HB2 ASP A 35 -9.234 -3.729 -7.619 1.00 0.29 H new ATOM 0 HB3 ASP A 35 -9.310 -4.064 -5.901 1.00 0.29 H new ATOM 516 N LEU A 36 -10.900 -3.087 -4.436 1.00 0.19 N ATOM 517 CA LEU A 36 -11.144 -3.274 -3.056 1.00 0.18 C ATOM 518 C LEU A 36 -12.230 -2.324 -2.605 1.00 0.22 C ATOM 519 O LEU A 36 -13.409 -2.654 -2.676 1.00 0.41 O ATOM 520 CB LEU A 36 -9.827 -3.034 -2.294 1.00 0.16 C ATOM 521 CG LEU A 36 -8.642 -3.882 -2.738 1.00 0.17 C ATOM 522 CD1 LEU A 36 -7.444 -3.600 -1.905 1.00 0.21 C ATOM 523 CD2 LEU A 36 -8.978 -5.329 -2.693 1.00 0.21 C ATOM 0 H LEU A 36 -10.076 -2.519 -4.631 1.00 0.19 H new ATOM 0 HA LEU A 36 -11.486 -4.289 -2.853 1.00 0.18 H new ATOM 0 HB2 LEU A 36 -9.556 -1.983 -2.396 1.00 0.16 H new ATOM 0 HB3 LEU A 36 -10.004 -3.216 -1.234 1.00 0.16 H new ATOM 0 HG LEU A 36 -8.411 -3.616 -3.770 1.00 0.17 H new ATOM 0 HD11 LEU A 36 -6.612 -4.218 -2.243 1.00 0.21 H new ATOM 0 HD12 LEU A 36 -7.175 -2.548 -1.999 1.00 0.21 H new ATOM 0 HD13 LEU A 36 -7.665 -3.827 -0.862 1.00 0.21 H new ATOM 0 HD21 LEU A 36 -8.116 -5.913 -3.015 1.00 0.21 H new ATOM 0 HD22 LEU A 36 -9.246 -5.609 -1.674 1.00 0.21 H new ATOM 0 HD23 LEU A 36 -9.819 -5.528 -3.357 1.00 0.21 H new ATOM 535 N ASP A 37 -11.782 -1.139 -2.227 1.00 0.21 N ATOM 536 CA ASP A 37 -12.578 0.040 -1.781 1.00 0.31 C ATOM 537 C ASP A 37 -11.839 0.696 -0.653 1.00 0.32 C ATOM 538 O ASP A 37 -12.298 0.728 0.491 1.00 0.65 O ATOM 539 CB ASP A 37 -14.021 -0.248 -1.292 1.00 0.49 C ATOM 540 CG ASP A 37 -14.820 1.036 -1.041 1.00 0.82 C ATOM 541 OD1 ASP A 37 -14.993 1.834 -1.992 1.00 1.24 O ATOM 542 OD2 ASP A 37 -15.305 1.270 0.105 1.00 1.05 O ATOM 0 H ASP A 37 -10.782 -0.939 -2.215 1.00 0.21 H new ATOM 0 HA ASP A 37 -12.689 0.663 -2.669 1.00 0.31 H new ATOM 0 HB2 ASP A 37 -14.539 -0.856 -2.034 1.00 0.49 H new ATOM 0 HB3 ASP A 37 -13.980 -0.833 -0.373 1.00 0.49 H new ATOM 547 N VAL A 38 -10.640 1.108 -0.909 1.00 0.30 N ATOM 548 CA VAL A 38 -9.958 1.832 0.098 1.00 0.32 C ATOM 549 C VAL A 38 -10.385 3.252 -0.090 1.00 0.38 C ATOM 550 O VAL A 38 -10.708 3.656 -1.219 1.00 0.52 O ATOM 551 CB VAL A 38 -8.390 1.721 -0.002 1.00 0.37 C ATOM 552 CG1 VAL A 38 -7.826 2.550 -1.139 1.00 0.65 C ATOM 553 CG2 VAL A 38 -7.714 2.093 1.309 1.00 0.79 C ATOM 0 H VAL A 38 -10.130 0.959 -1.780 1.00 0.30 H new ATOM 0 HA VAL A 38 -10.207 1.431 1.080 1.00 0.32 H new ATOM 0 HB VAL A 38 -8.173 0.674 -0.215 1.00 0.37 H new ATOM 0 HG11 VAL A 38 -6.742 2.440 -1.166 1.00 0.65 H new ATOM 0 HG12 VAL A 38 -8.249 2.208 -2.083 1.00 0.65 H new ATOM 0 HG13 VAL A 38 -8.081 3.599 -0.986 1.00 0.65 H new ATOM 0 HG21 VAL A 38 -6.633 2.004 1.199 1.00 0.79 H new ATOM 0 HG22 VAL A 38 -7.969 3.120 1.571 1.00 0.79 H new ATOM 0 HG23 VAL A 38 -8.055 1.422 2.097 1.00 0.79 H new ATOM 563 N ASP A 39 -10.445 3.989 0.944 1.00 0.47 N ATOM 564 CA ASP A 39 -10.715 5.323 0.810 1.00 0.61 C ATOM 565 C ASP A 39 -9.368 5.892 0.770 1.00 0.60 C ATOM 566 O ASP A 39 -8.613 5.679 1.693 1.00 1.08 O ATOM 567 CB ASP A 39 -11.496 5.815 2.010 1.00 0.82 C ATOM 568 CG ASP A 39 -11.967 7.223 1.855 1.00 1.49 C ATOM 569 OD1 ASP A 39 -12.884 7.463 1.076 1.00 1.92 O ATOM 570 OD2 ASP A 39 -11.375 8.128 2.487 1.00 2.28 O ATOM 0 H ASP A 39 -10.305 3.666 1.901 1.00 0.47 H new ATOM 0 HA ASP A 39 -11.320 5.586 -0.058 1.00 0.61 H new ATOM 0 HB2 ASP A 39 -12.356 5.164 2.170 1.00 0.82 H new ATOM 0 HB3 ASP A 39 -10.871 5.742 2.900 1.00 0.82 H new ATOM 575 N SER A 40 -8.998 6.452 -0.341 1.00 0.38 N ATOM 576 CA SER A 40 -7.672 7.012 -0.575 1.00 0.37 C ATOM 577 C SER A 40 -7.109 7.913 0.581 1.00 0.32 C ATOM 578 O SER A 40 -5.940 8.214 0.604 1.00 0.37 O ATOM 579 CB SER A 40 -7.686 7.760 -1.895 1.00 0.56 C ATOM 580 OG SER A 40 -8.546 8.944 -1.806 1.00 0.75 O ATOM 0 H SER A 40 -9.619 6.542 -1.145 1.00 0.38 H new ATOM 0 HA SER A 40 -6.981 6.170 -0.608 1.00 0.37 H new ATOM 0 HB2 SER A 40 -6.672 8.059 -2.161 1.00 0.56 H new ATOM 0 HB3 SER A 40 -8.043 7.103 -2.688 1.00 0.56 H new ATOM 585 N LEU A 41 -7.922 8.252 1.557 1.00 0.31 N ATOM 586 CA LEU A 41 -7.499 9.100 2.644 1.00 0.32 C ATOM 587 C LEU A 41 -6.879 8.229 3.712 1.00 0.26 C ATOM 588 O LEU A 41 -6.082 8.677 4.542 1.00 0.36 O ATOM 589 CB LEU A 41 -8.679 9.884 3.170 1.00 0.39 C ATOM 590 CG LEU A 41 -9.462 10.629 2.093 1.00 0.49 C ATOM 591 CD1 LEU A 41 -10.601 11.409 2.711 1.00 0.86 C ATOM 592 CD2 LEU A 41 -8.559 11.560 1.296 1.00 0.77 C ATOM 0 H LEU A 41 -8.893 7.947 1.617 1.00 0.31 H new ATOM 0 HA LEU A 41 -6.756 9.823 2.307 1.00 0.32 H new ATOM 0 HB2 LEU A 41 -9.353 9.202 3.688 1.00 0.39 H new ATOM 0 HB3 LEU A 41 -8.324 10.603 3.909 1.00 0.39 H new ATOM 0 HG LEU A 41 -9.872 9.887 1.407 1.00 0.49 H new ATOM 0 HD11 LEU A 41 -11.149 11.934 1.929 1.00 0.86 H new ATOM 0 HD12 LEU A 41 -11.273 10.724 3.227 1.00 0.86 H new ATOM 0 HD13 LEU A 41 -10.203 12.132 3.423 1.00 0.86 H new ATOM 0 HD21 LEU A 41 -9.147 12.076 0.537 1.00 0.77 H new ATOM 0 HD22 LEU A 41 -8.109 12.293 1.966 1.00 0.77 H new ATOM 0 HD23 LEU A 41 -7.773 10.979 0.813 1.00 0.77 H new ATOM 604 N SER A 42 -7.229 6.948 3.649 1.00 0.16 N ATOM 605 CA SER A 42 -6.654 5.946 4.463 1.00 0.19 C ATOM 606 C SER A 42 -5.262 5.772 3.977 1.00 0.15 C ATOM 607 O SER A 42 -4.348 5.607 4.745 1.00 0.15 O ATOM 608 CB SER A 42 -7.388 4.615 4.237 1.00 0.30 C ATOM 609 OG SER A 42 -8.771 4.704 4.536 1.00 0.71 O ATOM 0 H SER A 42 -7.939 6.596 3.007 1.00 0.16 H new ATOM 0 HA SER A 42 -6.707 6.221 5.516 1.00 0.19 H new ATOM 0 HB2 SER A 42 -7.262 4.305 3.199 1.00 0.30 H new ATOM 0 HB3 SER A 42 -6.934 3.843 4.857 1.00 0.30 H new ATOM 0 HG SER A 42 -9.291 4.341 3.789 1.00 0.71 H new ATOM 615 N MET A 43 -5.119 5.919 2.665 1.00 0.18 N ATOM 616 CA MET A 43 -3.900 5.653 1.968 1.00 0.21 C ATOM 617 C MET A 43 -2.789 6.538 2.456 1.00 0.18 C ATOM 618 O MET A 43 -1.668 6.120 2.504 1.00 0.21 O ATOM 619 CB MET A 43 -4.098 5.807 0.468 1.00 0.28 C ATOM 620 CG MET A 43 -2.958 5.266 -0.330 1.00 0.39 C ATOM 621 SD MET A 43 -2.686 3.537 0.056 1.00 0.42 S ATOM 622 CE MET A 43 -4.228 2.819 -0.485 1.00 0.34 C ATOM 0 H MET A 43 -5.874 6.235 2.057 1.00 0.18 H new ATOM 0 HA MET A 43 -3.614 4.621 2.172 1.00 0.21 H new ATOM 0 HB2 MET A 43 -5.015 5.296 0.174 1.00 0.28 H new ATOM 0 HB3 MET A 43 -4.231 6.863 0.231 1.00 0.28 H new ATOM 0 HG2 MET A 43 -3.165 5.379 -1.394 1.00 0.39 H new ATOM 0 HG3 MET A 43 -2.055 5.838 -0.119 1.00 0.39 H new ATOM 0 HE1 MET A 43 -4.158 1.732 -0.442 1.00 0.34 H new ATOM 0 HE2 MET A 43 -5.035 3.157 0.166 1.00 0.34 H new ATOM 0 HE3 MET A 43 -4.434 3.129 -1.509 1.00 0.34 H new ATOM 632 N VAL A 44 -3.129 7.740 2.877 1.00 0.19 N ATOM 633 CA VAL A 44 -2.152 8.664 3.420 1.00 0.22 C ATOM 634 C VAL A 44 -1.500 8.037 4.661 1.00 0.20 C ATOM 635 O VAL A 44 -0.273 7.960 4.774 1.00 0.35 O ATOM 636 CB VAL A 44 -2.809 10.008 3.802 1.00 0.34 C ATOM 637 CG1 VAL A 44 -1.763 10.999 4.279 1.00 0.45 C ATOM 638 CG2 VAL A 44 -3.576 10.577 2.626 1.00 0.49 C ATOM 0 H VAL A 44 -4.082 8.102 2.853 1.00 0.19 H new ATOM 0 HA VAL A 44 -1.397 8.860 2.658 1.00 0.22 H new ATOM 0 HB VAL A 44 -3.509 9.826 4.618 1.00 0.34 H new ATOM 0 HG11 VAL A 44 -2.247 11.939 4.543 1.00 0.45 H new ATOM 0 HG12 VAL A 44 -1.252 10.596 5.153 1.00 0.45 H new ATOM 0 HG13 VAL A 44 -1.039 11.174 3.484 1.00 0.45 H new ATOM 0 HG21 VAL A 44 -4.032 11.524 2.913 1.00 0.49 H new ATOM 0 HG22 VAL A 44 -2.894 10.741 1.792 1.00 0.49 H new ATOM 0 HG23 VAL A 44 -4.354 9.876 2.326 1.00 0.49 H new ATOM 648 N GLU A 45 -2.332 7.553 5.557 1.00 0.13 N ATOM 649 CA GLU A 45 -1.866 6.916 6.756 1.00 0.14 C ATOM 650 C GLU A 45 -1.282 5.530 6.441 1.00 0.16 C ATOM 651 O GLU A 45 -0.325 5.106 7.076 1.00 0.25 O ATOM 652 CB GLU A 45 -3.001 6.827 7.762 1.00 0.20 C ATOM 653 CG GLU A 45 -3.519 8.181 8.215 1.00 0.31 C ATOM 654 CD GLU A 45 -2.491 8.945 9.006 1.00 1.00 C ATOM 655 OE1 GLU A 45 -2.333 8.666 10.210 1.00 1.07 O ATOM 656 OE2 GLU A 45 -1.807 9.830 8.452 1.00 1.85 O ATOM 0 H GLU A 45 -3.347 7.593 5.470 1.00 0.13 H new ATOM 0 HA GLU A 45 -1.066 7.514 7.193 1.00 0.14 H new ATOM 0 HB2 GLU A 45 -3.822 6.262 7.322 1.00 0.20 H new ATOM 0 HB3 GLU A 45 -2.660 6.268 8.633 1.00 0.20 H new ATOM 0 HG2 GLU A 45 -3.813 8.766 7.344 1.00 0.31 H new ATOM 0 HG3 GLU A 45 -4.413 8.042 8.823 1.00 0.31 H new ATOM 663 N VAL A 46 -1.838 4.853 5.416 1.00 0.15 N ATOM 664 CA VAL A 46 -1.332 3.538 4.986 1.00 0.20 C ATOM 665 C VAL A 46 0.108 3.701 4.490 1.00 0.24 C ATOM 666 O VAL A 46 0.966 2.871 4.748 1.00 0.30 O ATOM 667 CB VAL A 46 -2.236 2.861 3.870 1.00 0.21 C ATOM 668 CG1 VAL A 46 -1.688 1.513 3.444 1.00 0.22 C ATOM 669 CG2 VAL A 46 -3.657 2.650 4.359 1.00 0.22 C ATOM 0 H VAL A 46 -2.632 5.194 4.875 1.00 0.15 H new ATOM 0 HA VAL A 46 -1.364 2.868 5.845 1.00 0.20 H new ATOM 0 HB VAL A 46 -2.230 3.546 3.022 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -2.335 1.082 2.679 1.00 0.22 H new ATOM 0 HG12 VAL A 46 -0.683 1.640 3.040 1.00 0.22 H new ATOM 0 HG13 VAL A 46 -1.651 0.846 4.306 1.00 0.22 H new ATOM 0 HG21 VAL A 46 -4.248 2.185 3.570 1.00 0.22 H new ATOM 0 HG22 VAL A 46 -3.648 2.002 5.235 1.00 0.22 H new ATOM 0 HG23 VAL A 46 -4.097 3.611 4.623 1.00 0.22 H new ATOM 679 N VAL A 47 0.345 4.824 3.845 1.00 0.30 N ATOM 680 CA VAL A 47 1.639 5.242 3.345 1.00 0.51 C ATOM 681 C VAL A 47 2.597 5.406 4.478 1.00 0.37 C ATOM 682 O VAL A 47 3.576 4.695 4.539 1.00 0.31 O ATOM 683 CB VAL A 47 1.480 6.565 2.523 1.00 0.91 C ATOM 684 CG1 VAL A 47 2.747 7.395 2.487 1.00 1.49 C ATOM 685 CG2 VAL A 47 1.060 6.233 1.108 1.00 0.96 C ATOM 0 H VAL A 47 -0.392 5.501 3.646 1.00 0.30 H new ATOM 0 HA VAL A 47 2.044 4.478 2.681 1.00 0.51 H new ATOM 0 HB VAL A 47 0.718 7.162 3.024 1.00 0.91 H new ATOM 0 HG11 VAL A 47 2.573 8.299 1.903 1.00 1.49 H new ATOM 0 HG12 VAL A 47 3.032 7.669 3.503 1.00 1.49 H new ATOM 0 HG13 VAL A 47 3.549 6.815 2.029 1.00 1.49 H new ATOM 0 HG21 VAL A 47 0.949 7.154 0.536 1.00 0.96 H new ATOM 0 HG22 VAL A 47 1.819 5.605 0.641 1.00 0.96 H new ATOM 0 HG23 VAL A 47 0.109 5.701 1.126 1.00 0.96 H new ATOM 695 N VAL A 48 2.300 6.312 5.385 1.00 0.39 N ATOM 696 CA VAL A 48 3.186 6.596 6.502 1.00 0.39 C ATOM 697 C VAL A 48 3.462 5.346 7.323 1.00 0.30 C ATOM 698 O VAL A 48 4.575 5.138 7.811 1.00 0.37 O ATOM 699 CB VAL A 48 2.628 7.733 7.369 1.00 0.48 C ATOM 700 CG1 VAL A 48 3.546 8.043 8.541 1.00 0.84 C ATOM 701 CG2 VAL A 48 2.459 8.954 6.503 1.00 0.76 C ATOM 0 H VAL A 48 1.446 6.870 5.373 1.00 0.39 H new ATOM 0 HA VAL A 48 4.141 6.930 6.096 1.00 0.39 H new ATOM 0 HB VAL A 48 1.668 7.426 7.783 1.00 0.48 H new ATOM 0 HG11 VAL A 48 3.119 8.853 9.133 1.00 0.84 H new ATOM 0 HG12 VAL A 48 3.653 7.155 9.164 1.00 0.84 H new ATOM 0 HG13 VAL A 48 4.525 8.344 8.167 1.00 0.84 H new ATOM 0 HG21 VAL A 48 2.063 9.773 7.103 1.00 0.76 H new ATOM 0 HG22 VAL A 48 3.425 9.242 6.088 1.00 0.76 H new ATOM 0 HG23 VAL A 48 1.767 8.731 5.691 1.00 0.76 H new ATOM 711 N ALA A 49 2.481 4.483 7.389 1.00 0.20 N ATOM 712 CA ALA A 49 2.625 3.241 8.093 1.00 0.19 C ATOM 713 C ALA A 49 3.568 2.321 7.315 1.00 0.18 C ATOM 714 O ALA A 49 4.514 1.772 7.872 1.00 0.25 O ATOM 715 CB ALA A 49 1.268 2.595 8.302 1.00 0.22 C ATOM 0 H ALA A 49 1.567 4.622 6.958 1.00 0.20 H new ATOM 0 HA ALA A 49 3.057 3.425 9.077 1.00 0.19 H new ATOM 0 HB1 ALA A 49 1.392 1.654 8.837 1.00 0.22 H new ATOM 0 HB2 ALA A 49 0.633 3.263 8.884 1.00 0.22 H new ATOM 0 HB3 ALA A 49 0.803 2.404 7.335 1.00 0.22 H new ATOM 721 N ALA A 50 3.345 2.220 6.008 1.00 0.15 N ATOM 722 CA ALA A 50 4.158 1.395 5.121 1.00 0.18 C ATOM 723 C ALA A 50 5.590 1.902 5.050 1.00 0.18 C ATOM 724 O ALA A 50 6.529 1.111 5.076 1.00 0.20 O ATOM 725 CB ALA A 50 3.561 1.345 3.727 1.00 0.21 C ATOM 0 H ALA A 50 2.589 2.712 5.531 1.00 0.15 H new ATOM 0 HA ALA A 50 4.169 0.388 5.537 1.00 0.18 H new ATOM 0 HB1 ALA A 50 4.186 0.724 3.086 1.00 0.21 H new ATOM 0 HB2 ALA A 50 2.558 0.922 3.776 1.00 0.21 H new ATOM 0 HB3 ALA A 50 3.510 2.354 3.317 1.00 0.21 H new ATOM 731 N GLU A 51 5.754 3.217 4.984 1.00 0.20 N ATOM 732 CA GLU A 51 7.075 3.840 4.940 1.00 0.23 C ATOM 733 C GLU A 51 7.844 3.431 6.166 1.00 0.24 C ATOM 734 O GLU A 51 8.994 3.006 6.094 1.00 0.29 O ATOM 735 CB GLU A 51 6.995 5.367 4.974 1.00 0.23 C ATOM 736 CG GLU A 51 6.223 6.048 3.853 1.00 0.29 C ATOM 737 CD GLU A 51 6.063 7.547 4.115 1.00 0.36 C ATOM 738 OE1 GLU A 51 5.637 7.943 5.225 1.00 0.59 O ATOM 739 OE2 GLU A 51 6.364 8.352 3.210 1.00 0.73 O ATOM 0 H GLU A 51 4.980 3.881 4.959 1.00 0.20 H new ATOM 0 HA GLU A 51 7.550 3.519 4.013 1.00 0.23 H new ATOM 0 HB2 GLU A 51 6.544 5.661 5.922 1.00 0.23 H new ATOM 0 HB3 GLU A 51 8.012 5.759 4.970 1.00 0.23 H new ATOM 0 HG2 GLU A 51 6.743 5.896 2.907 1.00 0.29 H new ATOM 0 HG3 GLU A 51 5.240 5.587 3.754 1.00 0.29 H new ATOM 746 N GLU A 52 7.147 3.483 7.273 1.00 0.24 N ATOM 747 CA GLU A 52 7.722 3.280 8.583 1.00 0.30 C ATOM 748 C GLU A 52 8.113 1.825 8.785 1.00 0.28 C ATOM 749 O GLU A 52 9.212 1.519 9.241 1.00 0.41 O ATOM 750 CB GLU A 52 6.695 3.701 9.635 1.00 0.41 C ATOM 751 CG GLU A 52 7.175 3.664 11.069 1.00 1.14 C ATOM 752 CD GLU A 52 8.325 4.599 11.319 1.00 1.75 C ATOM 753 OE1 GLU A 52 8.175 5.819 11.109 1.00 2.26 O ATOM 754 OE2 GLU A 52 9.381 4.146 11.789 1.00 2.46 O ATOM 0 H GLU A 52 6.145 3.671 7.291 1.00 0.24 H new ATOM 0 HA GLU A 52 8.626 3.882 8.678 1.00 0.30 H new ATOM 0 HB2 GLU A 52 6.363 4.714 9.408 1.00 0.41 H new ATOM 0 HB3 GLU A 52 5.823 3.053 9.546 1.00 0.41 H new ATOM 0 HG2 GLU A 52 6.349 3.925 11.731 1.00 1.14 H new ATOM 0 HG3 GLU A 52 7.477 2.647 11.321 1.00 1.14 H new ATOM 761 N ARG A 53 7.231 0.943 8.395 1.00 0.21 N ATOM 762 CA ARG A 53 7.402 -0.460 8.652 1.00 0.23 C ATOM 763 C ARG A 53 8.275 -1.147 7.602 1.00 0.23 C ATOM 764 O ARG A 53 8.953 -2.120 7.895 1.00 0.32 O ATOM 765 CB ARG A 53 6.037 -1.127 8.731 1.00 0.25 C ATOM 766 CG ARG A 53 5.289 -1.171 7.418 1.00 0.23 C ATOM 767 CD ARG A 53 3.920 -1.771 7.565 1.00 0.34 C ATOM 768 NE ARG A 53 3.951 -3.158 8.038 1.00 0.86 N ATOM 769 CZ ARG A 53 2.981 -3.726 8.763 1.00 0.84 C ATOM 770 NH1 ARG A 53 2.100 -2.962 9.418 1.00 1.08 N ATOM 771 NH2 ARG A 53 2.946 -5.053 8.905 1.00 1.72 N ATOM 0 H ARG A 53 6.376 1.178 7.891 1.00 0.21 H new ATOM 0 HA ARG A 53 7.923 -0.564 9.604 1.00 0.23 H new ATOM 0 HB2 ARG A 53 6.164 -2.146 9.098 1.00 0.25 H new ATOM 0 HB3 ARG A 53 5.429 -0.598 9.465 1.00 0.25 H new ATOM 0 HG2 ARG A 53 5.200 -0.161 7.018 1.00 0.23 H new ATOM 0 HG3 ARG A 53 5.862 -1.751 6.694 1.00 0.23 H new ATOM 0 HD2 ARG A 53 3.338 -1.168 8.262 1.00 0.34 H new ATOM 0 HD3 ARG A 53 3.407 -1.732 6.604 1.00 0.34 H new ATOM 0 HE ARG A 53 4.764 -3.726 7.799 1.00 0.86 H new ATOM 0 HH11 ARG A 53 2.168 -1.946 9.365 1.00 1.08 H new ATOM 0 HH12 ARG A 53 1.361 -3.396 9.971 1.00 1.08 H new ATOM 0 HH21 ARG A 53 3.658 -5.632 8.461 1.00 1.72 H new ATOM 0 HH22 ARG A 53 2.207 -5.487 9.458 1.00 1.72 H new ATOM 785 N PHE A 54 8.274 -0.637 6.391 1.00 0.17 N ATOM 786 CA PHE A 54 8.996 -1.280 5.322 1.00 0.19 C ATOM 787 C PHE A 54 10.319 -0.630 5.065 1.00 0.20 C ATOM 788 O PHE A 54 11.171 -1.212 4.395 1.00 0.28 O ATOM 789 CB PHE A 54 8.160 -1.373 4.036 1.00 0.19 C ATOM 790 CG PHE A 54 6.987 -2.321 4.111 1.00 0.22 C ATOM 791 CD1 PHE A 54 7.182 -3.678 4.299 1.00 0.26 C ATOM 792 CD2 PHE A 54 5.690 -1.849 3.993 1.00 0.27 C ATOM 793 CE1 PHE A 54 6.107 -4.544 4.369 1.00 0.32 C ATOM 794 CE2 PHE A 54 4.613 -2.711 4.062 1.00 0.32 C ATOM 795 CZ PHE A 54 4.834 -4.073 4.249 1.00 0.34 C ATOM 0 H PHE A 54 7.783 0.217 6.125 1.00 0.17 H new ATOM 0 HA PHE A 54 9.196 -2.299 5.654 1.00 0.19 H new ATOM 0 HB2 PHE A 54 7.790 -0.378 3.787 1.00 0.19 H new ATOM 0 HB3 PHE A 54 8.810 -1.685 3.219 1.00 0.19 H new ATOM 0 HD1 PHE A 54 8.186 -4.065 4.392 1.00 0.26 H new ATOM 0 HD2 PHE A 54 5.519 -0.793 3.845 1.00 0.27 H new ATOM 0 HE1 PHE A 54 6.277 -5.600 4.520 1.00 0.32 H new ATOM 0 HE2 PHE A 54 3.606 -2.331 3.972 1.00 0.32 H new ATOM 0 HZ PHE A 54 3.998 -4.755 4.299 1.00 0.34 H new ATOM 805 N ASP A 55 10.487 0.595 5.586 1.00 0.19 N ATOM 806 CA ASP A 55 11.738 1.369 5.435 1.00 0.26 C ATOM 807 C ASP A 55 12.042 1.709 3.990 1.00 0.29 C ATOM 808 O ASP A 55 13.142 2.154 3.659 1.00 0.47 O ATOM 809 CB ASP A 55 12.932 0.657 6.071 1.00 0.36 C ATOM 810 CG ASP A 55 13.199 1.094 7.483 1.00 0.93 C ATOM 811 OD1 ASP A 55 13.913 2.110 7.666 1.00 1.56 O ATOM 812 OD2 ASP A 55 12.704 0.449 8.433 1.00 1.06 O ATOM 0 H ASP A 55 9.766 1.079 6.122 1.00 0.19 H new ATOM 0 HA ASP A 55 11.572 2.305 5.968 1.00 0.26 H new ATOM 0 HB2 ASP A 55 12.754 -0.418 6.058 1.00 0.36 H new ATOM 0 HB3 ASP A 55 13.820 0.841 5.467 1.00 0.36 H new ATOM 817 N VAL A 56 11.044 1.569 3.153 1.00 0.22 N ATOM 818 CA VAL A 56 11.203 1.792 1.730 1.00 0.29 C ATOM 819 C VAL A 56 10.850 3.212 1.394 1.00 0.25 C ATOM 820 O VAL A 56 11.392 3.798 0.459 1.00 0.34 O ATOM 821 CB VAL A 56 10.357 0.787 0.910 1.00 0.42 C ATOM 822 CG1 VAL A 56 10.280 1.144 -0.561 1.00 0.93 C ATOM 823 CG2 VAL A 56 10.958 -0.559 1.060 1.00 1.16 C ATOM 0 H VAL A 56 10.101 1.299 3.433 1.00 0.22 H new ATOM 0 HA VAL A 56 12.246 1.625 1.462 1.00 0.29 H new ATOM 0 HB VAL A 56 9.337 0.814 1.294 1.00 0.42 H new ATOM 0 HG11 VAL A 56 9.674 0.404 -1.084 1.00 0.93 H new ATOM 0 HG12 VAL A 56 9.826 2.129 -0.673 1.00 0.93 H new ATOM 0 HG13 VAL A 56 11.284 1.157 -0.985 1.00 0.93 H new ATOM 0 HG21 VAL A 56 10.376 -1.283 0.489 1.00 1.16 H new ATOM 0 HG22 VAL A 56 11.983 -0.543 0.689 1.00 1.16 H new ATOM 0 HG23 VAL A 56 10.958 -0.842 2.113 1.00 1.16 H new ATOM 833 N LYS A 57 9.984 3.759 2.214 1.00 0.20 N ATOM 834 CA LYS A 57 9.513 5.142 2.092 1.00 0.23 C ATOM 835 C LYS A 57 8.772 5.388 0.760 1.00 0.22 C ATOM 836 O LYS A 57 9.385 5.672 -0.284 1.00 0.31 O ATOM 837 CB LYS A 57 10.680 6.145 2.257 1.00 0.33 C ATOM 838 CG LYS A 57 10.259 7.608 2.285 1.00 0.72 C ATOM 839 CD LYS A 57 9.435 7.940 3.518 1.00 1.20 C ATOM 840 CE LYS A 57 10.190 7.745 4.834 1.00 1.08 C ATOM 841 NZ LYS A 57 11.344 8.654 4.980 1.00 1.48 N ATOM 0 H LYS A 57 9.573 3.258 3.001 1.00 0.20 H new ATOM 0 HA LYS A 57 8.799 5.305 2.899 1.00 0.23 H new ATOM 0 HB2 LYS A 57 11.211 5.916 3.181 1.00 0.33 H new ATOM 0 HB3 LYS A 57 11.386 5.999 1.439 1.00 0.33 H new ATOM 0 HG2 LYS A 57 11.146 8.241 2.261 1.00 0.72 H new ATOM 0 HG3 LYS A 57 9.680 7.836 1.390 1.00 0.72 H new ATOM 0 HD2 LYS A 57 9.100 8.975 3.452 1.00 1.20 H new ATOM 0 HD3 LYS A 57 8.542 7.315 3.526 1.00 1.20 H new ATOM 0 HE2 LYS A 57 9.504 7.902 5.666 1.00 1.08 H new ATOM 0 HE3 LYS A 57 10.537 6.714 4.897 1.00 1.08 H new ATOM 0 HZ1 LYS A 57 11.794 8.498 5.904 1.00 1.48 H new ATOM 0 HZ2 LYS A 57 12.032 8.466 4.223 1.00 1.48 H new ATOM 0 HZ3 LYS A 57 11.020 9.640 4.915 1.00 1.48 H new ATOM 855 N ILE A 58 7.469 5.243 0.788 1.00 0.18 N ATOM 856 CA ILE A 58 6.659 5.508 -0.381 1.00 0.20 C ATOM 857 C ILE A 58 5.626 6.499 0.020 1.00 0.22 C ATOM 858 O ILE A 58 4.605 6.109 0.551 1.00 0.34 O ATOM 859 CB ILE A 58 5.877 4.279 -0.972 1.00 0.22 C ATOM 860 CG1 ILE A 58 6.695 2.980 -0.936 1.00 0.25 C ATOM 861 CG2 ILE A 58 5.397 4.596 -2.398 1.00 0.28 C ATOM 862 CD1 ILE A 58 6.758 2.337 0.437 1.00 0.52 C ATOM 0 H ILE A 58 6.944 4.942 1.609 1.00 0.18 H new ATOM 0 HA ILE A 58 7.355 5.836 -1.153 1.00 0.20 H new ATOM 0 HB ILE A 58 5.010 4.108 -0.334 1.00 0.22 H new ATOM 0 HG12 ILE A 58 6.263 2.269 -1.641 1.00 0.25 H new ATOM 0 HG13 ILE A 58 7.709 3.190 -1.276 1.00 0.25 H new ATOM 0 HG21 ILE A 58 4.856 3.739 -2.799 1.00 0.28 H new ATOM 0 HG22 ILE A 58 4.737 5.463 -2.375 1.00 0.28 H new ATOM 0 HG23 ILE A 58 6.257 4.811 -3.032 1.00 0.28 H new ATOM 0 HD11 ILE A 58 7.352 1.425 0.385 1.00 0.52 H new ATOM 0 HD12 ILE A 58 7.218 3.029 1.142 1.00 0.52 H new ATOM 0 HD13 ILE A 58 5.749 2.094 0.772 1.00 0.52 H new ATOM 874 N PRO A 59 5.910 7.779 -0.142 1.00 0.23 N ATOM 875 CA PRO A 59 4.954 8.839 0.161 1.00 0.25 C ATOM 876 C PRO A 59 3.728 8.719 -0.751 1.00 0.19 C ATOM 877 O PRO A 59 3.823 8.138 -1.844 1.00 0.19 O ATOM 878 CB PRO A 59 5.739 10.116 -0.145 1.00 0.34 C ATOM 879 CG PRO A 59 6.824 9.680 -1.058 1.00 0.41 C ATOM 880 CD PRO A 59 7.185 8.308 -0.630 1.00 0.34 C ATOM 0 HA PRO A 59 4.578 8.808 1.184 1.00 0.25 H new ATOM 0 HB2 PRO A 59 5.105 10.868 -0.614 1.00 0.34 H new ATOM 0 HB3 PRO A 59 6.142 10.561 0.765 1.00 0.34 H new ATOM 0 HG2 PRO A 59 6.490 9.691 -2.095 1.00 0.41 H new ATOM 0 HG3 PRO A 59 7.682 10.349 -0.993 1.00 0.41 H new ATOM 0 HD2 PRO A 59 7.580 7.716 -1.456 1.00 0.34 H new ATOM 0 HD3 PRO A 59 7.946 8.314 0.150 1.00 0.34 H new ATOM 888 N ASP A 60 2.593 9.271 -0.332 1.00 0.21 N ATOM 889 CA ASP A 60 1.338 9.138 -1.095 1.00 0.26 C ATOM 890 C ASP A 60 1.473 9.743 -2.507 1.00 0.25 C ATOM 891 O ASP A 60 0.863 9.267 -3.459 1.00 0.35 O ATOM 892 CB ASP A 60 0.119 9.730 -0.337 1.00 0.36 C ATOM 893 CG ASP A 60 0.095 11.245 -0.302 1.00 0.65 C ATOM 894 OD1 ASP A 60 0.819 11.850 0.514 1.00 0.88 O ATOM 895 OD2 ASP A 60 -0.641 11.861 -1.092 1.00 0.95 O ATOM 0 H ASP A 60 2.508 9.814 0.527 1.00 0.21 H new ATOM 0 HA ASP A 60 1.148 8.070 -1.206 1.00 0.26 H new ATOM 0 HB2 ASP A 60 -0.797 9.373 -0.807 1.00 0.36 H new ATOM 0 HB3 ASP A 60 0.121 9.353 0.686 1.00 0.36 H new ATOM 900 N ASP A 61 2.340 10.733 -2.645 1.00 0.22 N ATOM 901 CA ASP A 61 2.614 11.366 -3.945 1.00 0.26 C ATOM 902 C ASP A 61 3.307 10.384 -4.898 1.00 0.27 C ATOM 903 O ASP A 61 3.178 10.474 -6.093 1.00 0.33 O ATOM 904 CB ASP A 61 3.458 12.635 -3.757 1.00 0.36 C ATOM 905 CG ASP A 61 3.806 13.330 -5.058 1.00 0.75 C ATOM 906 OD1 ASP A 61 2.946 14.023 -5.624 1.00 0.81 O ATOM 907 OD2 ASP A 61 4.939 13.188 -5.538 1.00 1.16 O ATOM 0 H ASP A 61 2.875 11.125 -1.871 1.00 0.22 H new ATOM 0 HA ASP A 61 1.662 11.651 -4.394 1.00 0.26 H new ATOM 0 HB2 ASP A 61 2.915 13.331 -3.117 1.00 0.36 H new ATOM 0 HB3 ASP A 61 4.379 12.375 -3.236 1.00 0.36 H new ATOM 912 N ASP A 62 4.039 9.463 -4.343 1.00 0.25 N ATOM 913 CA ASP A 62 4.683 8.397 -5.138 1.00 0.28 C ATOM 914 C ASP A 62 3.756 7.232 -5.280 1.00 0.26 C ATOM 915 O ASP A 62 3.679 6.589 -6.334 1.00 0.36 O ATOM 916 CB ASP A 62 6.028 7.933 -4.561 1.00 0.33 C ATOM 917 CG ASP A 62 7.158 8.887 -4.853 1.00 0.89 C ATOM 918 OD1 ASP A 62 7.315 9.893 -4.130 1.00 1.58 O ATOM 919 OD2 ASP A 62 7.913 8.657 -5.803 1.00 1.58 O ATOM 0 H ASP A 62 4.220 9.408 -3.341 1.00 0.25 H new ATOM 0 HA ASP A 62 4.898 8.827 -6.116 1.00 0.28 H new ATOM 0 HB2 ASP A 62 5.932 7.813 -3.482 1.00 0.33 H new ATOM 0 HB3 ASP A 62 6.273 6.953 -4.970 1.00 0.33 H new ATOM 924 N VAL A 63 3.022 6.985 -4.207 1.00 0.21 N ATOM 925 CA VAL A 63 2.085 5.883 -4.082 1.00 0.25 C ATOM 926 C VAL A 63 1.001 5.916 -5.155 1.00 0.24 C ATOM 927 O VAL A 63 0.406 4.910 -5.463 1.00 0.26 O ATOM 928 CB VAL A 63 1.488 5.796 -2.643 1.00 0.40 C ATOM 929 CG1 VAL A 63 0.018 6.230 -2.542 1.00 0.51 C ATOM 930 CG2 VAL A 63 1.706 4.428 -2.076 1.00 0.73 C ATOM 0 H VAL A 63 3.065 7.567 -3.371 1.00 0.21 H new ATOM 0 HA VAL A 63 2.651 4.967 -4.250 1.00 0.25 H new ATOM 0 HB VAL A 63 2.030 6.524 -2.039 1.00 0.40 H new ATOM 0 HG11 VAL A 63 -0.318 6.139 -1.509 1.00 0.51 H new ATOM 0 HG12 VAL A 63 -0.078 7.267 -2.865 1.00 0.51 H new ATOM 0 HG13 VAL A 63 -0.594 5.593 -3.180 1.00 0.51 H new ATOM 0 HG21 VAL A 63 1.285 4.379 -1.072 1.00 0.73 H new ATOM 0 HG22 VAL A 63 1.217 3.689 -2.711 1.00 0.73 H new ATOM 0 HG23 VAL A 63 2.775 4.218 -2.032 1.00 0.73 H new ATOM 940 N LYS A 64 0.767 7.092 -5.715 1.00 0.29 N ATOM 941 CA LYS A 64 -0.184 7.273 -6.805 1.00 0.37 C ATOM 942 C LYS A 64 0.110 6.362 -7.984 1.00 0.34 C ATOM 943 O LYS A 64 -0.798 5.893 -8.666 1.00 0.42 O ATOM 944 CB LYS A 64 -0.221 8.719 -7.297 1.00 0.51 C ATOM 945 CG LYS A 64 1.088 9.232 -7.855 1.00 0.58 C ATOM 946 CD LYS A 64 0.971 10.652 -8.384 1.00 0.72 C ATOM 947 CE LYS A 64 0.483 11.631 -7.323 1.00 0.61 C ATOM 948 NZ LYS A 64 0.469 13.018 -7.819 1.00 0.87 N ATOM 0 H LYS A 64 1.232 7.953 -5.427 1.00 0.29 H new ATOM 0 HA LYS A 64 -1.157 7.010 -6.390 1.00 0.37 H new ATOM 0 HB2 LYS A 64 -0.987 8.807 -8.067 1.00 0.51 H new ATOM 0 HB3 LYS A 64 -0.524 9.362 -6.471 1.00 0.51 H new ATOM 0 HG2 LYS A 64 1.851 9.198 -7.077 1.00 0.58 H new ATOM 0 HG3 LYS A 64 1.422 8.574 -8.657 1.00 0.58 H new ATOM 0 HD2 LYS A 64 1.942 10.979 -8.756 1.00 0.72 H new ATOM 0 HD3 LYS A 64 0.284 10.666 -9.230 1.00 0.72 H new ATOM 0 HE2 LYS A 64 -0.521 11.350 -7.004 1.00 0.61 H new ATOM 0 HE3 LYS A 64 1.127 11.566 -6.446 1.00 0.61 H new ATOM 0 HZ1 LYS A 64 0.131 13.652 -7.067 1.00 0.87 H new ATOM 0 HZ2 LYS A 64 1.431 13.296 -8.100 1.00 0.87 H new ATOM 0 HZ3 LYS A 64 -0.165 13.086 -8.641 1.00 0.87 H new ATOM 962 N ASN A 65 1.383 6.097 -8.196 1.00 0.30 N ATOM 963 CA ASN A 65 1.797 5.273 -9.310 1.00 0.36 C ATOM 964 C ASN A 65 1.539 3.827 -8.980 1.00 0.34 C ATOM 965 O ASN A 65 1.479 2.987 -9.860 1.00 0.56 O ATOM 966 CB ASN A 65 3.291 5.467 -9.643 1.00 0.49 C ATOM 967 CG ASN A 65 3.683 6.910 -9.922 1.00 0.64 C ATOM 968 OD1 ASN A 65 3.558 7.411 -11.049 1.00 1.09 O ATOM 969 ND2 ASN A 65 4.196 7.578 -8.920 1.00 0.67 N ATOM 0 H ASN A 65 2.146 6.440 -7.612 1.00 0.30 H new ATOM 0 HA ASN A 65 1.220 5.573 -10.185 1.00 0.36 H new ATOM 0 HB2 ASN A 65 3.889 5.094 -8.812 1.00 0.49 H new ATOM 0 HB3 ASN A 65 3.540 4.859 -10.513 1.00 0.49 H new ATOM 0 HD21 ASN A 65 4.507 8.540 -9.054 1.00 0.67 H new ATOM 0 HD22 ASN A 65 4.285 7.136 -8.005 1.00 0.67 H new ATOM 976 N LEU A 66 1.289 3.572 -7.711 1.00 0.22 N ATOM 977 CA LEU A 66 1.147 2.243 -7.188 1.00 0.23 C ATOM 978 C LEU A 66 -0.276 2.012 -6.800 1.00 0.37 C ATOM 979 O LEU A 66 -0.524 1.365 -5.815 1.00 0.89 O ATOM 980 CB LEU A 66 1.939 2.088 -5.914 1.00 0.25 C ATOM 981 CG LEU A 66 3.383 2.565 -5.881 1.00 0.30 C ATOM 982 CD1 LEU A 66 3.938 2.395 -4.497 1.00 0.41 C ATOM 983 CD2 LEU A 66 4.243 1.839 -6.865 1.00 0.31 C ATOM 0 H LEU A 66 1.178 4.302 -7.007 1.00 0.22 H new ATOM 0 HA LEU A 66 1.488 1.549 -7.956 1.00 0.23 H new ATOM 0 HB2 LEU A 66 1.401 2.614 -5.126 1.00 0.25 H new ATOM 0 HB3 LEU A 66 1.936 1.030 -5.651 1.00 0.25 H new ATOM 0 HG LEU A 66 3.388 3.618 -6.161 1.00 0.30 H new ATOM 0 HD11 LEU A 66 4.973 2.737 -4.475 1.00 0.41 H new ATOM 0 HD12 LEU A 66 3.347 2.981 -3.793 1.00 0.41 H new ATOM 0 HD13 LEU A 66 3.898 1.343 -4.216 1.00 0.41 H new ATOM 0 HD21 LEU A 66 5.264 2.215 -6.803 1.00 0.31 H new ATOM 0 HD22 LEU A 66 4.235 0.773 -6.638 1.00 0.31 H new ATOM 0 HD23 LEU A 66 3.858 1.999 -7.872 1.00 0.31 H new ATOM 995 N LYS A 67 -1.188 2.534 -7.570 1.00 0.26 N ATOM 996 CA LYS A 67 -2.646 2.386 -7.331 1.00 0.30 C ATOM 997 C LYS A 67 -3.115 0.922 -7.034 1.00 0.36 C ATOM 998 O LYS A 67 -4.252 0.700 -6.578 1.00 0.72 O ATOM 999 CB LYS A 67 -3.408 2.901 -8.523 1.00 0.45 C ATOM 1000 CG LYS A 67 -2.982 2.242 -9.820 1.00 1.06 C ATOM 1001 CD LYS A 67 -4.023 2.442 -10.898 1.00 1.55 C ATOM 1002 CE LYS A 67 -4.175 3.905 -11.268 1.00 1.97 C ATOM 1003 NZ LYS A 67 -5.382 4.127 -12.072 1.00 2.81 N ATOM 0 H LYS A 67 -0.966 3.086 -8.398 1.00 0.26 H new ATOM 0 HA LYS A 67 -2.854 2.967 -6.432 1.00 0.30 H new ATOM 0 HB2 LYS A 67 -4.474 2.733 -8.368 1.00 0.45 H new ATOM 0 HB3 LYS A 67 -3.264 3.978 -8.603 1.00 0.45 H new ATOM 0 HG2 LYS A 67 -2.030 2.659 -10.148 1.00 1.06 H new ATOM 0 HG3 LYS A 67 -2.824 1.176 -9.656 1.00 1.06 H new ATOM 0 HD2 LYS A 67 -3.745 1.870 -11.783 1.00 1.55 H new ATOM 0 HD3 LYS A 67 -4.981 2.052 -10.555 1.00 1.55 H new ATOM 0 HE2 LYS A 67 -4.223 4.509 -10.362 1.00 1.97 H new ATOM 0 HE3 LYS A 67 -3.298 4.235 -11.825 1.00 1.97 H new ATOM 0 HZ1 LYS A 67 -5.460 5.136 -12.310 1.00 2.81 H new ATOM 0 HZ2 LYS A 67 -5.324 3.568 -12.947 1.00 2.81 H new ATOM 0 HZ3 LYS A 67 -6.219 3.834 -11.529 1.00 2.81 H new ATOM 1017 N THR A 68 -2.294 -0.062 -7.336 1.00 0.21 N ATOM 1018 CA THR A 68 -2.641 -1.387 -7.009 1.00 0.19 C ATOM 1019 C THR A 68 -1.757 -1.935 -5.927 1.00 0.18 C ATOM 1020 O THR A 68 -0.646 -1.440 -5.694 1.00 0.25 O ATOM 1021 CB THR A 68 -2.615 -2.349 -8.191 1.00 0.22 C ATOM 1022 OG1 THR A 68 -1.326 -2.348 -8.808 1.00 0.34 O ATOM 1023 CG2 THR A 68 -3.673 -2.032 -9.210 1.00 0.22 C ATOM 0 H THR A 68 -1.394 0.051 -7.803 1.00 0.21 H new ATOM 0 HA THR A 68 -3.672 -1.320 -6.662 1.00 0.19 H new ATOM 0 HB THR A 68 -2.828 -3.343 -7.797 1.00 0.22 H new ATOM 0 HG1 THR A 68 -1.325 -2.972 -9.564 1.00 0.34 H new ATOM 0 HG21 THR A 68 -3.612 -2.746 -10.032 1.00 0.22 H new ATOM 0 HG22 THR A 68 -4.657 -2.096 -8.745 1.00 0.22 H new ATOM 0 HG23 THR A 68 -3.518 -1.023 -9.593 1.00 0.22 H new ATOM 1031 N VAL A 69 -2.215 -3.003 -5.313 1.00 0.14 N ATOM 1032 CA VAL A 69 -1.462 -3.661 -4.282 1.00 0.14 C ATOM 1033 C VAL A 69 -0.115 -4.139 -4.828 1.00 0.16 C ATOM 1034 O VAL A 69 0.936 -3.872 -4.259 1.00 0.18 O ATOM 1035 CB VAL A 69 -2.184 -4.895 -3.763 1.00 0.15 C ATOM 1036 CG1 VAL A 69 -1.421 -5.394 -2.595 1.00 0.18 C ATOM 1037 CG2 VAL A 69 -3.627 -4.619 -3.387 1.00 0.15 C ATOM 0 H VAL A 69 -3.117 -3.434 -5.517 1.00 0.14 H new ATOM 0 HA VAL A 69 -1.332 -2.934 -3.481 1.00 0.14 H new ATOM 0 HB VAL A 69 -2.227 -5.643 -4.555 1.00 0.15 H new ATOM 0 HG11 VAL A 69 -1.910 -6.282 -2.194 1.00 0.18 H new ATOM 0 HG12 VAL A 69 -0.407 -5.646 -2.904 1.00 0.18 H new ATOM 0 HG13 VAL A 69 -1.385 -4.621 -1.827 1.00 0.18 H new ATOM 0 HG21 VAL A 69 -4.090 -5.536 -3.024 1.00 0.15 H new ATOM 0 HG22 VAL A 69 -3.660 -3.861 -2.604 1.00 0.15 H new ATOM 0 HG23 VAL A 69 -4.169 -4.261 -4.262 1.00 0.15 H new ATOM 1047 N GLY A 70 -0.180 -4.853 -5.922 1.00 0.17 N ATOM 1048 CA GLY A 70 0.974 -5.450 -6.532 1.00 0.20 C ATOM 1049 C GLY A 70 1.911 -4.439 -7.103 1.00 0.16 C ATOM 1050 O GLY A 70 3.087 -4.715 -7.255 1.00 0.17 O ATOM 0 H GLY A 70 -1.051 -5.037 -6.420 1.00 0.17 H new ATOM 0 HA2 GLY A 70 1.502 -6.051 -5.791 1.00 0.20 H new ATOM 0 HA3 GLY A 70 0.652 -6.128 -7.322 1.00 0.20 H new ATOM 1054 N ASP A 71 1.404 -3.263 -7.410 1.00 0.15 N ATOM 1055 CA ASP A 71 2.253 -2.216 -7.933 1.00 0.16 C ATOM 1056 C ASP A 71 3.055 -1.651 -6.793 1.00 0.14 C ATOM 1057 O ASP A 71 4.255 -1.399 -6.916 1.00 0.15 O ATOM 1058 CB ASP A 71 1.456 -1.101 -8.525 1.00 0.21 C ATOM 1059 CG ASP A 71 2.242 -0.369 -9.576 1.00 0.31 C ATOM 1060 OD1 ASP A 71 2.980 0.586 -9.228 1.00 0.46 O ATOM 1061 OD2 ASP A 71 2.127 -0.676 -10.734 1.00 0.62 O ATOM 0 H ASP A 71 0.421 -3.011 -7.308 1.00 0.15 H new ATOM 0 HA ASP A 71 2.885 -2.644 -8.711 1.00 0.16 H new ATOM 0 HB2 ASP A 71 0.540 -1.498 -8.963 1.00 0.21 H new ATOM 0 HB3 ASP A 71 1.159 -0.406 -7.740 1.00 0.21 H new ATOM 1066 N ALA A 72 2.379 -1.473 -5.663 1.00 0.15 N ATOM 1067 CA ALA A 72 3.021 -1.036 -4.443 1.00 0.16 C ATOM 1068 C ALA A 72 4.041 -2.061 -4.050 1.00 0.15 C ATOM 1069 O ALA A 72 5.192 -1.751 -3.842 1.00 0.17 O ATOM 1070 CB ALA A 72 2.002 -0.908 -3.349 1.00 0.21 C ATOM 0 H ALA A 72 1.375 -1.629 -5.574 1.00 0.15 H new ATOM 0 HA ALA A 72 3.496 -0.068 -4.602 1.00 0.16 H new ATOM 0 HB1 ALA A 72 2.492 -0.579 -2.433 1.00 0.21 H new ATOM 0 HB2 ALA A 72 1.246 -0.178 -3.639 1.00 0.21 H new ATOM 0 HB3 ALA A 72 1.527 -1.874 -3.179 1.00 0.21 H new ATOM 1076 N THR A 73 3.609 -3.301 -4.040 1.00 0.14 N ATOM 1077 CA THR A 73 4.434 -4.438 -3.699 1.00 0.16 C ATOM 1078 C THR A 73 5.622 -4.587 -4.681 1.00 0.18 C ATOM 1079 O THR A 73 6.649 -5.150 -4.349 1.00 0.28 O ATOM 1080 CB THR A 73 3.565 -5.724 -3.674 1.00 0.17 C ATOM 1081 OG1 THR A 73 2.462 -5.523 -2.780 1.00 0.19 O ATOM 1082 CG2 THR A 73 4.349 -6.926 -3.203 1.00 0.19 C ATOM 0 H THR A 73 2.649 -3.554 -4.275 1.00 0.14 H new ATOM 0 HA THR A 73 4.856 -4.278 -2.707 1.00 0.16 H new ATOM 0 HB THR A 73 3.222 -5.915 -4.691 1.00 0.17 H new ATOM 0 HG1 THR A 73 1.700 -5.160 -3.278 1.00 0.19 H new ATOM 0 HG21 THR A 73 3.703 -7.804 -3.201 1.00 0.19 H new ATOM 0 HG22 THR A 73 5.191 -7.097 -3.874 1.00 0.19 H new ATOM 0 HG23 THR A 73 4.720 -6.746 -2.194 1.00 0.19 H new ATOM 1090 N LYS A 74 5.484 -4.014 -5.858 1.00 0.15 N ATOM 1091 CA LYS A 74 6.520 -4.051 -6.859 1.00 0.18 C ATOM 1092 C LYS A 74 7.614 -3.109 -6.388 1.00 0.18 C ATOM 1093 O LYS A 74 8.748 -3.517 -6.143 1.00 0.26 O ATOM 1094 CB LYS A 74 5.964 -3.537 -8.195 1.00 0.23 C ATOM 1095 CG LYS A 74 6.649 -4.066 -9.438 1.00 0.39 C ATOM 1096 CD LYS A 74 6.189 -5.485 -9.738 1.00 1.21 C ATOM 1097 CE LYS A 74 4.691 -5.522 -10.066 1.00 1.65 C ATOM 1098 NZ LYS A 74 4.212 -6.893 -10.315 1.00 2.01 N ATOM 0 H LYS A 74 4.646 -3.509 -6.145 1.00 0.15 H new ATOM 0 HA LYS A 74 6.893 -5.066 -6.998 1.00 0.18 H new ATOM 0 HB2 LYS A 74 4.906 -3.792 -8.249 1.00 0.23 H new ATOM 0 HB3 LYS A 74 6.031 -2.449 -8.201 1.00 0.23 H new ATOM 0 HG2 LYS A 74 6.427 -3.419 -10.286 1.00 0.39 H new ATOM 0 HG3 LYS A 74 7.730 -4.050 -9.299 1.00 0.39 H new ATOM 0 HD2 LYS A 74 6.758 -5.885 -10.577 1.00 1.21 H new ATOM 0 HD3 LYS A 74 6.393 -6.126 -8.880 1.00 1.21 H new ATOM 0 HE2 LYS A 74 4.129 -5.086 -9.240 1.00 1.65 H new ATOM 0 HE3 LYS A 74 4.497 -4.906 -10.944 1.00 1.65 H new ATOM 0 HZ1 LYS A 74 3.195 -6.871 -10.533 1.00 2.01 H new ATOM 0 HZ2 LYS A 74 4.730 -7.301 -11.120 1.00 2.01 H new ATOM 0 HZ3 LYS A 74 4.372 -7.476 -9.469 1.00 2.01 H new ATOM 1112 N TYR A 75 7.207 -1.866 -6.166 1.00 0.15 N ATOM 1113 CA TYR A 75 8.061 -0.794 -5.738 1.00 0.16 C ATOM 1114 C TYR A 75 8.679 -1.098 -4.382 1.00 0.16 C ATOM 1115 O TYR A 75 9.878 -0.943 -4.187 1.00 0.18 O ATOM 1116 CB TYR A 75 7.214 0.473 -5.638 1.00 0.22 C ATOM 1117 CG TYR A 75 7.977 1.725 -5.315 1.00 0.26 C ATOM 1118 CD1 TYR A 75 8.651 2.425 -6.300 1.00 0.49 C ATOM 1119 CD2 TYR A 75 8.015 2.211 -4.026 1.00 0.32 C ATOM 1120 CE1 TYR A 75 9.335 3.573 -6.007 1.00 0.56 C ATOM 1121 CE2 TYR A 75 8.704 3.361 -3.721 1.00 0.37 C ATOM 1122 CZ TYR A 75 9.403 4.017 -4.717 1.00 0.44 C ATOM 1123 OH TYR A 75 10.044 5.202 -4.437 1.00 0.50 O ATOM 0 H TYR A 75 6.236 -1.578 -6.287 1.00 0.15 H new ATOM 0 HA TYR A 75 8.871 -0.667 -6.456 1.00 0.16 H new ATOM 0 HB2 TYR A 75 6.692 0.618 -6.584 1.00 0.22 H new ATOM 0 HB3 TYR A 75 6.452 0.323 -4.873 1.00 0.22 H new ATOM 0 HD1 TYR A 75 8.637 2.059 -7.316 1.00 0.49 H new ATOM 0 HD2 TYR A 75 7.495 1.680 -3.243 1.00 0.32 H new ATOM 0 HE1 TYR A 75 9.821 4.128 -6.796 1.00 0.56 H new ATOM 0 HE2 TYR A 75 8.699 3.748 -2.713 1.00 0.37 H new ATOM 0 HH TYR A 75 10.003 5.376 -3.474 1.00 0.50 H new ATOM 1133 N ILE A 76 7.857 -1.545 -3.465 1.00 0.16 N ATOM 1134 CA ILE A 76 8.272 -1.791 -2.110 1.00 0.18 C ATOM 1135 C ILE A 76 9.247 -2.966 -2.002 1.00 0.21 C ATOM 1136 O ILE A 76 10.153 -2.935 -1.194 1.00 0.32 O ATOM 1137 CB ILE A 76 7.055 -1.954 -1.136 1.00 0.18 C ATOM 1138 CG1 ILE A 76 6.175 -0.701 -1.203 1.00 0.20 C ATOM 1139 CG2 ILE A 76 7.528 -2.175 0.302 1.00 0.28 C ATOM 1140 CD1 ILE A 76 4.902 -0.775 -0.388 1.00 0.21 C ATOM 0 H ILE A 76 6.873 -1.749 -3.642 1.00 0.16 H new ATOM 0 HA ILE A 76 8.816 -0.901 -1.792 1.00 0.18 H new ATOM 0 HB ILE A 76 6.480 -2.827 -1.445 1.00 0.18 H new ATOM 0 HG12 ILE A 76 6.759 0.154 -0.862 1.00 0.20 H new ATOM 0 HG13 ILE A 76 5.913 -0.514 -2.244 1.00 0.20 H new ATOM 0 HG21 ILE A 76 6.663 -2.285 0.957 1.00 0.28 H new ATOM 0 HG22 ILE A 76 8.137 -3.078 0.350 1.00 0.28 H new ATOM 0 HG23 ILE A 76 8.121 -1.320 0.625 1.00 0.28 H new ATOM 0 HD11 ILE A 76 4.345 0.156 -0.497 1.00 0.21 H new ATOM 0 HD12 ILE A 76 4.292 -1.606 -0.741 1.00 0.21 H new ATOM 0 HD13 ILE A 76 5.151 -0.928 0.662 1.00 0.21 H new ATOM 1152 N LEU A 77 9.095 -3.965 -2.842 1.00 0.19 N ATOM 1153 CA LEU A 77 9.972 -5.124 -2.784 1.00 0.23 C ATOM 1154 C LEU A 77 11.298 -4.762 -3.462 1.00 0.29 C ATOM 1155 O LEU A 77 12.379 -5.020 -2.940 1.00 0.34 O ATOM 1156 CB LEU A 77 9.288 -6.321 -3.484 1.00 0.23 C ATOM 1157 CG LEU A 77 9.881 -7.729 -3.278 1.00 0.34 C ATOM 1158 CD1 LEU A 77 8.866 -8.766 -3.721 1.00 0.92 C ATOM 1159 CD2 LEU A 77 11.167 -7.930 -4.070 1.00 0.87 C ATOM 0 H LEU A 77 8.381 -4.004 -3.569 1.00 0.19 H new ATOM 0 HA LEU A 77 10.171 -5.410 -1.751 1.00 0.23 H new ATOM 0 HB2 LEU A 77 8.249 -6.347 -3.156 1.00 0.23 H new ATOM 0 HB3 LEU A 77 9.279 -6.118 -4.555 1.00 0.23 H new ATOM 0 HG LEU A 77 10.116 -7.839 -2.219 1.00 0.34 H new ATOM 0 HD11 LEU A 77 9.280 -9.764 -3.578 1.00 0.92 H new ATOM 0 HD12 LEU A 77 7.957 -8.661 -3.129 1.00 0.92 H new ATOM 0 HD13 LEU A 77 8.631 -8.618 -4.775 1.00 0.92 H new ATOM 0 HD21 LEU A 77 11.549 -8.936 -3.894 1.00 0.87 H new ATOM 0 HD22 LEU A 77 10.964 -7.799 -5.133 1.00 0.87 H new ATOM 0 HD23 LEU A 77 11.909 -7.199 -3.750 1.00 0.87 H new ATOM 1171 N ASP A 78 11.184 -4.109 -4.606 1.00 0.33 N ATOM 1172 CA ASP A 78 12.337 -3.686 -5.422 1.00 0.41 C ATOM 1173 C ASP A 78 13.195 -2.658 -4.668 1.00 0.45 C ATOM 1174 O ASP A 78 14.426 -2.634 -4.774 1.00 0.53 O ATOM 1175 CB ASP A 78 11.814 -3.072 -6.731 1.00 0.43 C ATOM 1176 CG ASP A 78 12.893 -2.645 -7.695 1.00 0.52 C ATOM 1177 OD1 ASP A 78 13.390 -1.507 -7.583 1.00 0.54 O ATOM 1178 OD2 ASP A 78 13.306 -3.449 -8.538 1.00 0.68 O ATOM 0 H ASP A 78 10.284 -3.849 -5.009 1.00 0.33 H new ATOM 0 HA ASP A 78 12.962 -4.553 -5.636 1.00 0.41 H new ATOM 0 HB2 ASP A 78 11.168 -3.798 -7.226 1.00 0.43 H new ATOM 0 HB3 ASP A 78 11.196 -2.207 -6.491 1.00 0.43 H new ATOM 1183 N HIS A 79 12.537 -1.842 -3.880 1.00 0.41 N ATOM 1184 CA HIS A 79 13.181 -0.775 -3.125 1.00 0.47 C ATOM 1185 C HIS A 79 13.392 -1.133 -1.661 1.00 0.52 C ATOM 1186 O HIS A 79 13.763 -0.256 -0.878 1.00 0.74 O ATOM 1187 CB HIS A 79 12.435 0.565 -3.246 1.00 0.47 C ATOM 1188 CG HIS A 79 12.572 1.264 -4.569 1.00 0.52 C ATOM 1189 ND1 HIS A 79 13.166 2.502 -4.707 1.00 0.73 N ATOM 1190 CD2 HIS A 79 12.146 0.923 -5.806 1.00 0.53 C ATOM 1191 CE1 HIS A 79 13.099 2.886 -5.961 1.00 0.79 C ATOM 1192 NE2 HIS A 79 12.484 1.949 -6.648 1.00 0.67 N ATOM 0 H HIS A 79 11.528 -1.894 -3.738 1.00 0.41 H new ATOM 0 HA HIS A 79 14.164 -0.655 -3.580 1.00 0.47 H new ATOM 0 HB2 HIS A 79 11.376 0.390 -3.055 1.00 0.47 H new ATOM 0 HB3 HIS A 79 12.794 1.233 -2.463 1.00 0.47 H new ATOM 0 HD2 HIS A 79 11.635 0.012 -6.079 1.00 0.53 H new ATOM 0 HE1 HIS A 79 13.483 3.813 -6.360 1.00 0.79 H new ATOM 0 HE2 HIS A 79 12.290 1.981 -7.649 1.00 0.67 H new ATOM 1201 N GLN A 80 13.097 -2.396 -1.284 1.00 0.47 N ATOM 1202 CA GLN A 80 13.280 -2.897 0.109 1.00 0.52 C ATOM 1203 C GLN A 80 14.608 -2.429 0.704 1.00 0.62 C ATOM 1204 O GLN A 80 15.668 -2.551 0.068 1.00 0.89 O ATOM 1205 CB GLN A 80 13.335 -4.427 0.159 1.00 0.64 C ATOM 1206 CG GLN A 80 12.039 -5.201 0.222 1.00 0.53 C ATOM 1207 CD GLN A 80 11.212 -4.876 1.437 1.00 0.58 C ATOM 1208 OE1 GLN A 80 11.432 -5.402 2.502 1.00 1.07 O ATOM 1209 NE2 GLN A 80 10.201 -4.113 1.268 1.00 0.53 N ATOM 0 H GLN A 80 12.728 -3.097 -1.926 1.00 0.47 H new ATOM 0 HA GLN A 80 12.428 -2.508 0.667 1.00 0.52 H new ATOM 0 HB2 GLN A 80 13.879 -4.766 -0.722 1.00 0.64 H new ATOM 0 HB3 GLN A 80 13.929 -4.707 1.029 1.00 0.64 H new ATOM 0 HG2 GLN A 80 11.454 -4.992 -0.674 1.00 0.53 H new ATOM 0 HG3 GLN A 80 12.260 -6.268 0.216 1.00 0.53 H new ATOM 0 HE21 GLN A 80 10.035 -3.680 0.360 1.00 0.53 H new ATOM 0 HE22 GLN A 80 9.560 -3.937 2.041 1.00 0.53 H new ATOM 1218 N ALA A 81 14.557 -1.922 1.893 1.00 0.73 N ATOM 1219 CA ALA A 81 15.736 -1.512 2.583 1.00 0.89 C ATOM 1220 C ALA A 81 15.974 -2.488 3.706 1.00 1.93 C ATOM 1221 O ALA A 81 16.709 -3.472 3.511 1.00 2.48 O ATOM 1222 CB ALA A 81 15.582 -0.096 3.112 1.00 1.57 C ATOM 1223 OXT ALA A 81 15.356 -2.337 4.761 1.00 2.75 O ATOM 0 H ALA A 81 13.692 -1.780 2.415 1.00 0.73 H new ATOM 0 HA ALA A 81 16.591 -1.508 1.906 1.00 0.89 H new ATOM 0 HB1 ALA A 81 16.492 0.198 3.635 1.00 1.57 H new ATOM 0 HB2 ALA A 81 15.405 0.586 2.280 1.00 1.57 H new ATOM 0 HB3 ALA A 81 14.738 -0.055 3.801 1.00 1.57 H new TER 1229 ALA A 81 HETATM 1230 P24 SXH A 101 -8.236 10.169 -2.758 1.00 0.86 P HETATM 1231 O26 SXH A 101 -9.392 11.107 -2.696 1.00 1.13 O HETATM 1232 O23 SXH A 101 -7.811 9.650 -4.082 1.00 1.10 O HETATM 1233 O27 SXH A 101 -7.006 10.957 -2.137 1.00 0.87 O HETATM 1234 C28 SXH A 101 -5.733 10.237 -1.920 1.00 0.52 C HETATM 1235 C29 SXH A 101 -4.595 11.157 -1.506 1.00 0.73 C HETATM 1236 C30 SXH A 101 -4.370 12.147 -2.622 1.00 1.22 C HETATM 1237 C31 SXH A 101 -4.992 11.913 -0.250 1.00 1.14 C HETATM 1238 C32 SXH A 101 -3.274 10.296 -1.191 1.00 1.23 C HETATM 1239 O33 SXH A 101 -3.489 9.458 -0.092 1.00 1.96 O HETATM 1240 C34 SXH A 101 -2.946 9.347 -2.299 1.00 1.30 C HETATM 1241 O35 SXH A 101 -3.172 8.137 -2.138 1.00 2.26 O HETATM 1242 N36 SXH A 101 -2.422 9.834 -3.362 1.00 0.83 N HETATM 1243 C37 SXH A 101 -2.048 9.059 -4.512 1.00 1.02 C HETATM 1244 C38 SXH A 101 -3.131 9.108 -5.585 1.00 1.13 C HETATM 1245 C39 SXH A 101 -4.177 7.989 -5.537 1.00 0.88 C HETATM 1246 O40 SXH A 101 -5.087 7.917 -6.394 1.00 1.41 O HETATM 1247 N41 SXH A 101 -4.042 7.122 -4.566 1.00 0.55 N HETATM 1248 C42 SXH A 101 -4.920 6.010 -4.367 1.00 0.93 C HETATM 1249 C43 SXH A 101 -4.245 4.856 -3.684 1.00 0.65 C HETATM 1250 S1 SXH A 101 -2.685 4.560 -4.337 1.00 1.15 S HETATM 1251 C1 SXH A 101 -2.533 2.951 -3.715 1.00 0.81 C HETATM 1252 O1 SXH A 101 -3.456 2.132 -3.739 1.00 1.38 O HETATM 1253 C2 SXH A 101 -1.186 2.607 -3.106 1.00 0.61 C HETATM 1254 C3 SXH A 101 -1.182 1.257 -2.409 1.00 0.46 C HETATM 1255 C4 SXH A 101 0.073 1.026 -1.573 1.00 0.62 C HETATM 1256 C5 SXH A 101 0.143 1.936 -0.356 1.00 0.60 C HETATM 1257 C6 SXH A 101 1.436 1.707 0.386 1.00 0.67 C HETATM 0 HO33 SXH A 101 -3.103 8.576 -0.273 1.00 1.96 H new HETATM 0 HN41 SXH A 101 -3.267 7.246 -3.914 1.00 0.55 H new HETATM 0 HN36 SXH A 101 -2.259 10.840 -3.394 1.00 0.83 H new HETATM 0 H43A SXH A 101 -4.160 5.063 -2.617 1.00 0.65 H new HETATM 0 H42A SXH A 101 -5.776 6.329 -3.772 1.00 0.93 H new HETATM 0 H38A SXH A 101 -3.648 10.065 -5.508 1.00 1.13 H new HETATM 0 H37A SXH A 101 -1.111 9.437 -4.920 1.00 1.02 H new HETATM 0 H31B SXH A 101 -5.885 12.505 -0.449 1.00 1.14 H new HETATM 0 H31A SXH A 101 -5.198 11.204 0.552 1.00 1.14 H new HETATM 0 H30B SXH A 101 -4.110 11.612 -3.536 1.00 1.22 H new HETATM 0 H30A SXH A 101 -5.280 12.724 -2.786 1.00 1.22 H new HETATM 0 H28A SXH A 101 -5.877 9.478 -1.151 1.00 0.52 H new HETATM 0 H6B SXH A 101 1.489 0.668 0.712 1.00 0.67 H new HETATM 0 H6A SXH A 101 2.277 1.924 -0.273 1.00 0.67 H new HETATM 0 H6 SXH A 101 1.477 2.363 1.256 1.00 0.67 H new HETATM 0 H5A SXH A 101 0.072 2.978 -0.667 1.00 0.60 H new HETATM 0 H5 SXH A 101 -0.703 1.742 0.303 1.00 0.60 H new HETATM 0 H4A SXH A 101 0.101 -0.014 -1.246 1.00 0.62 H new HETATM 0 H43 SXH A 101 -4.859 3.961 -3.787 1.00 0.65 H new HETATM 0 H42 SXH A 101 -5.307 5.681 -5.331 1.00 0.93 H new HETATM 0 H4 SXH A 101 0.954 1.189 -2.194 1.00 0.62 H new HETATM 0 H3A SXH A 101 -2.059 1.182 -1.767 1.00 0.46 H new HETATM 0 H38 SXH A 101 -2.648 9.085 -6.562 1.00 1.13 H new HETATM 0 H37 SXH A 101 -1.872 8.025 -4.216 1.00 1.02 H new HETATM 0 H32 SXH A 101 -2.482 11.028 -1.033 1.00 1.23 H new HETATM 0 H31 SXH A 101 -4.178 12.574 0.050 1.00 1.14 H new HETATM 0 H30 SXH A 101 -3.557 12.821 -2.352 1.00 1.22 H new HETATM 0 H3 SXH A 101 -1.266 0.468 -3.156 1.00 0.46 H new HETATM 0 H2A SXH A 101 -0.427 2.609 -3.889 1.00 0.61 H new HETATM 0 H28 SXH A 101 -5.456 9.715 -2.836 1.00 0.52 H new HETATM 0 H2 SXH A 101 -0.908 3.381 -2.391 1.00 0.61 H new