USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 253 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 HIS : no HD1:sc= -0.0528 X(o=-0.053,f=-0.35) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0484) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 148:sc= -1.6 (180deg=-3.07!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -2.04! K(o=-2!,f=-1.5) USER MOD Single : A 19 MET CE :methyl -160:sc= -0.183 (180deg=-0.676) USER MOD Single : A 23 THR OG1 : rot 20:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 16.384 4.072 4.412 1.00 8.18 N ATOM 2 CA HIS A 1 16.929 2.828 5.016 1.00 7.79 C ATOM 3 C HIS A 1 16.756 1.643 4.077 1.00 6.88 C ATOM 4 O HIS A 1 15.638 1.306 3.694 1.00 6.75 O ATOM 5 CB HIS A 1 16.192 2.559 6.332 1.00 8.46 C ATOM 6 CG HIS A 1 16.520 1.227 6.942 1.00 9.04 C ATOM 7 ND1 HIS A 1 17.780 0.892 7.390 1.00 9.43 N ATOM 8 CD2 HIS A 1 15.743 0.139 7.161 1.00 9.56 C ATOM 9 CE1 HIS A 1 17.763 -0.345 7.855 1.00 10.13 C ATOM 10 NE2 HIS A 1 16.541 -0.823 7.729 1.00 10.21 N ATOM 0 H1 HIS A 1 16.515 4.865 5.072 1.00 8.18 H new ATOM 0 H2 HIS A 1 16.885 4.275 3.524 1.00 8.18 H new ATOM 0 H3 HIS A 1 15.370 3.948 4.216 1.00 8.18 H new ATOM 0 HA HIS A 1 17.996 2.958 5.198 1.00 7.79 H new ATOM 0 HB2 HIS A 1 16.438 3.346 7.044 1.00 8.46 H new ATOM 0 HB3 HIS A 1 15.118 2.614 6.155 1.00 8.46 H new ATOM 0 HD2 HIS A 1 14.692 0.046 6.932 1.00 9.56 H new ATOM 0 HE1 HIS A 1 18.608 -0.875 8.269 1.00 10.13 H new ATOM 0 HE2 HIS A 1 16.238 -1.756 8.008 1.00 10.21 H new ATOM 21 N VAL A 2 17.866 1.007 3.723 1.00 6.57 N ATOM 22 CA VAL A 2 17.826 -0.151 2.842 1.00 6.00 C ATOM 23 C VAL A 2 17.227 -1.346 3.571 1.00 5.36 C ATOM 24 O VAL A 2 17.728 -1.756 4.619 1.00 5.72 O ATOM 25 CB VAL A 2 19.236 -0.520 2.334 1.00 6.61 C ATOM 26 CG1 VAL A 2 19.177 -1.717 1.393 1.00 6.96 C ATOM 27 CG2 VAL A 2 19.889 0.675 1.650 1.00 7.14 C ATOM 0 H VAL A 2 18.801 1.273 4.032 1.00 6.57 H new ATOM 0 HA VAL A 2 17.204 0.108 1.985 1.00 6.00 H new ATOM 0 HB VAL A 2 19.847 -0.797 3.193 1.00 6.61 H new ATOM 0 HG11 VAL A 2 20.182 -1.958 1.048 1.00 6.96 H new ATOM 0 HG12 VAL A 2 18.759 -2.574 1.921 1.00 6.96 H new ATOM 0 HG13 VAL A 2 18.548 -1.476 0.536 1.00 6.96 H new ATOM 0 HG21 VAL A 2 20.882 0.395 1.299 1.00 7.14 H new ATOM 0 HG22 VAL A 2 19.279 0.987 0.802 1.00 7.14 H new ATOM 0 HG23 VAL A 2 19.974 1.499 2.359 1.00 7.14 H new ATOM 37 N ASP A 3 16.151 -1.895 3.020 1.00 4.80 N ATOM 38 CA ASP A 3 15.480 -3.044 3.623 1.00 4.57 C ATOM 39 C ASP A 3 14.374 -3.546 2.703 1.00 3.91 C ATOM 40 O ASP A 3 13.301 -3.946 3.155 1.00 4.19 O ATOM 41 CB ASP A 3 14.889 -2.664 4.987 1.00 4.92 C ATOM 42 CG ASP A 3 14.337 -3.859 5.748 1.00 5.34 C ATOM 43 OD1 ASP A 3 13.671 -3.641 6.784 1.00 5.78 O ATOM 44 OD2 ASP A 3 14.590 -5.012 5.328 1.00 5.56 O ATOM 0 H ASP A 3 15.723 -1.564 2.156 1.00 4.80 H new ATOM 0 HA ASP A 3 16.214 -3.837 3.767 1.00 4.57 H new ATOM 0 HB2 ASP A 3 15.659 -2.181 5.589 1.00 4.92 H new ATOM 0 HB3 ASP A 3 14.093 -1.934 4.841 1.00 4.92 H new ATOM 49 N LYS A 4 14.643 -3.514 1.402 1.00 3.50 N ATOM 50 CA LYS A 4 13.670 -3.954 0.413 1.00 3.23 C ATOM 51 C LYS A 4 12.339 -3.243 0.649 1.00 2.56 C ATOM 52 O LYS A 4 12.289 -2.230 1.347 1.00 2.97 O ATOM 53 CB LYS A 4 13.475 -5.477 0.484 1.00 3.82 C ATOM 54 CG LYS A 4 14.742 -6.294 0.235 1.00 4.30 C ATOM 55 CD LYS A 4 15.768 -6.152 1.359 1.00 4.96 C ATOM 56 CE LYS A 4 15.234 -6.646 2.698 1.00 5.64 C ATOM 57 NZ LYS A 4 14.962 -8.110 2.687 1.00 6.36 N ATOM 0 H LYS A 4 15.526 -3.188 1.010 1.00 3.50 H new ATOM 0 HA LYS A 4 14.042 -3.702 -0.580 1.00 3.23 H new ATOM 0 HB2 LYS A 4 13.080 -5.734 1.467 1.00 3.82 H new ATOM 0 HB3 LYS A 4 12.721 -5.768 -0.248 1.00 3.82 H new ATOM 0 HG2 LYS A 4 14.475 -7.345 0.123 1.00 4.30 H new ATOM 0 HG3 LYS A 4 15.194 -5.978 -0.705 1.00 4.30 H new ATOM 0 HD2 LYS A 4 16.666 -6.712 1.100 1.00 4.96 H new ATOM 0 HD3 LYS A 4 16.060 -5.106 1.451 1.00 4.96 H new ATOM 0 HE2 LYS A 4 15.956 -6.418 3.482 1.00 5.64 H new ATOM 0 HE3 LYS A 4 14.317 -6.109 2.943 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 14.698 -8.421 3.644 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 14.183 -8.313 2.029 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 15.815 -8.619 2.380 1.00 6.36 H new ATOM 71 N LYS A 5 11.264 -3.783 0.085 1.00 2.10 N ATOM 72 CA LYS A 5 9.939 -3.201 0.264 1.00 1.83 C ATOM 73 C LYS A 5 9.927 -1.724 -0.143 1.00 1.47 C ATOM 74 O LYS A 5 8.980 -0.992 0.148 1.00 1.71 O ATOM 75 CB LYS A 5 9.523 -3.369 1.734 1.00 2.52 C ATOM 76 CG LYS A 5 8.133 -2.852 2.074 1.00 3.17 C ATOM 77 CD LYS A 5 7.765 -3.168 3.520 1.00 3.80 C ATOM 78 CE LYS A 5 8.739 -2.529 4.503 1.00 4.60 C ATOM 79 NZ LYS A 5 8.451 -2.915 5.914 1.00 5.23 N ATOM 0 H LYS A 5 11.284 -4.620 -0.498 1.00 2.10 H new ATOM 0 HA LYS A 5 9.226 -3.717 -0.379 1.00 1.83 H new ATOM 0 HB2 LYS A 5 9.573 -4.427 1.991 1.00 2.52 H new ATOM 0 HB3 LYS A 5 10.249 -2.853 2.362 1.00 2.52 H new ATOM 0 HG2 LYS A 5 8.094 -1.775 1.913 1.00 3.17 H new ATOM 0 HG3 LYS A 5 7.401 -3.301 1.403 1.00 3.17 H new ATOM 0 HD2 LYS A 5 6.755 -2.812 3.725 1.00 3.80 H new ATOM 0 HD3 LYS A 5 7.757 -4.248 3.666 1.00 3.80 H new ATOM 0 HE2 LYS A 5 9.756 -2.825 4.248 1.00 4.60 H new ATOM 0 HE3 LYS A 5 8.689 -1.444 4.408 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 9.138 -2.457 6.546 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 7.490 -2.610 6.168 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 8.524 -3.948 6.013 1.00 5.23 H new ATOM 93 N VAL A 6 10.981 -1.293 -0.834 1.00 1.55 N ATOM 94 CA VAL A 6 11.094 0.092 -1.288 1.00 1.78 C ATOM 95 C VAL A 6 10.164 0.358 -2.472 1.00 1.59 C ATOM 96 O VAL A 6 10.482 1.129 -3.378 1.00 2.17 O ATOM 97 CB VAL A 6 12.549 0.432 -1.679 1.00 2.51 C ATOM 98 CG1 VAL A 6 12.971 -0.331 -2.929 1.00 3.26 C ATOM 99 CG2 VAL A 6 12.721 1.935 -1.869 1.00 3.03 C ATOM 0 H VAL A 6 11.771 -1.885 -1.092 1.00 1.55 H new ATOM 0 HA VAL A 6 10.797 0.733 -0.458 1.00 1.78 H new ATOM 0 HB VAL A 6 13.201 0.119 -0.863 1.00 2.51 H new ATOM 0 HG11 VAL A 6 13.999 -0.073 -3.183 1.00 3.26 H new ATOM 0 HG12 VAL A 6 12.901 -1.403 -2.742 1.00 3.26 H new ATOM 0 HG13 VAL A 6 12.315 -0.063 -3.757 1.00 3.26 H new ATOM 0 HG21 VAL A 6 13.753 2.151 -2.144 1.00 3.03 H new ATOM 0 HG22 VAL A 6 12.055 2.280 -2.660 1.00 3.03 H new ATOM 0 HG23 VAL A 6 12.478 2.449 -0.939 1.00 3.03 H new ATOM 109 N ALA A 7 9.008 -0.285 -2.440 1.00 1.19 N ATOM 110 CA ALA A 7 8.002 -0.145 -3.483 1.00 1.43 C ATOM 111 C ALA A 7 6.730 -0.864 -3.060 1.00 1.25 C ATOM 112 O ALA A 7 5.634 -0.326 -3.182 1.00 1.76 O ATOM 113 CB ALA A 7 8.515 -0.691 -4.808 1.00 1.84 C ATOM 0 H ALA A 7 8.739 -0.920 -1.689 1.00 1.19 H new ATOM 0 HA ALA A 7 7.783 0.913 -3.625 1.00 1.43 H new ATOM 0 HB1 ALA A 7 7.746 -0.575 -5.572 1.00 1.84 H new ATOM 0 HB2 ALA A 7 9.408 -0.142 -5.106 1.00 1.84 H new ATOM 0 HB3 ALA A 7 8.759 -1.747 -4.696 1.00 1.84 H new ATOM 119 N ASP A 8 6.890 -2.079 -2.543 1.00 0.98 N ATOM 120 CA ASP A 8 5.757 -2.871 -2.079 1.00 1.22 C ATOM 121 C ASP A 8 4.865 -2.033 -1.171 1.00 1.07 C ATOM 122 O ASP A 8 3.653 -1.957 -1.366 1.00 1.30 O ATOM 123 CB ASP A 8 6.237 -4.111 -1.314 1.00 1.48 C ATOM 124 CG ASP A 8 6.875 -5.153 -2.212 1.00 2.15 C ATOM 125 OD1 ASP A 8 7.916 -4.848 -2.832 1.00 2.64 O ATOM 126 OD2 ASP A 8 6.329 -6.275 -2.296 1.00 2.85 O ATOM 0 H ASP A 8 7.795 -2.536 -2.435 1.00 0.98 H new ATOM 0 HA ASP A 8 5.189 -3.191 -2.953 1.00 1.22 H new ATOM 0 HB2 ASP A 8 6.956 -3.806 -0.554 1.00 1.48 H new ATOM 0 HB3 ASP A 8 5.391 -4.559 -0.792 1.00 1.48 H new ATOM 131 N LYS A 9 5.477 -1.397 -0.179 1.00 0.92 N ATOM 132 CA LYS A 9 4.740 -0.558 0.756 1.00 1.12 C ATOM 133 C LYS A 9 4.145 0.634 0.013 1.00 1.02 C ATOM 134 O LYS A 9 2.980 0.992 0.206 1.00 1.60 O ATOM 135 CB LYS A 9 5.661 -0.077 1.883 1.00 1.40 C ATOM 136 CG LYS A 9 4.962 0.110 3.224 1.00 2.18 C ATOM 137 CD LYS A 9 3.850 1.145 3.158 1.00 2.82 C ATOM 138 CE LYS A 9 3.199 1.346 4.519 1.00 3.48 C ATOM 139 NZ LYS A 9 2.138 2.389 4.482 1.00 4.01 N ATOM 0 H LYS A 9 6.480 -1.447 -0.002 1.00 0.92 H new ATOM 0 HA LYS A 9 3.933 -1.142 1.199 1.00 1.12 H new ATOM 0 HB2 LYS A 9 6.472 -0.795 2.006 1.00 1.40 H new ATOM 0 HB3 LYS A 9 6.115 0.869 1.587 1.00 1.40 H new ATOM 0 HG2 LYS A 9 4.548 -0.844 3.551 1.00 2.18 H new ATOM 0 HG3 LYS A 9 5.693 0.414 3.973 1.00 2.18 H new ATOM 0 HD2 LYS A 9 4.253 2.093 2.802 1.00 2.82 H new ATOM 0 HD3 LYS A 9 3.098 0.828 2.436 1.00 2.82 H new ATOM 0 HE2 LYS A 9 2.769 0.403 4.858 1.00 3.48 H new ATOM 0 HE3 LYS A 9 3.960 1.629 5.246 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 1.394 2.152 5.169 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 2.550 3.313 4.724 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 1.727 2.433 3.528 1.00 4.01 H new ATOM 153 N VAL A 10 4.952 1.230 -0.858 1.00 0.73 N ATOM 154 CA VAL A 10 4.509 2.367 -1.650 1.00 0.90 C ATOM 155 C VAL A 10 3.251 1.995 -2.420 1.00 0.94 C ATOM 156 O VAL A 10 2.301 2.775 -2.497 1.00 1.11 O ATOM 157 CB VAL A 10 5.599 2.838 -2.635 1.00 1.22 C ATOM 158 CG1 VAL A 10 5.134 4.065 -3.407 1.00 1.64 C ATOM 159 CG2 VAL A 10 6.899 3.125 -1.894 1.00 1.71 C ATOM 0 H VAL A 10 5.915 0.943 -1.032 1.00 0.73 H new ATOM 0 HA VAL A 10 4.299 3.189 -0.966 1.00 0.90 H new ATOM 0 HB VAL A 10 5.783 2.038 -3.352 1.00 1.22 H new ATOM 0 HG11 VAL A 10 5.918 4.380 -4.096 1.00 1.64 H new ATOM 0 HG12 VAL A 10 4.233 3.821 -3.970 1.00 1.64 H new ATOM 0 HG13 VAL A 10 4.918 4.874 -2.709 1.00 1.64 H new ATOM 0 HG21 VAL A 10 7.657 3.456 -2.604 1.00 1.71 H new ATOM 0 HG22 VAL A 10 6.730 3.906 -1.153 1.00 1.71 H new ATOM 0 HG23 VAL A 10 7.241 2.218 -1.395 1.00 1.71 H new ATOM 169 N LEU A 11 3.237 0.785 -2.963 1.00 1.01 N ATOM 170 CA LEU A 11 2.080 0.303 -3.695 1.00 1.36 C ATOM 171 C LEU A 11 0.864 0.371 -2.791 1.00 1.43 C ATOM 172 O LEU A 11 -0.192 0.872 -3.177 1.00 1.92 O ATOM 173 CB LEU A 11 2.301 -1.134 -4.174 1.00 1.65 C ATOM 174 CG LEU A 11 1.126 -1.749 -4.937 1.00 2.03 C ATOM 175 CD1 LEU A 11 0.888 -1.010 -6.247 1.00 2.69 C ATOM 176 CD2 LEU A 11 1.370 -3.230 -5.189 1.00 2.62 C ATOM 0 H LEU A 11 4.012 0.124 -2.909 1.00 1.01 H new ATOM 0 HA LEU A 11 1.924 0.930 -4.573 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.182 -1.156 -4.815 1.00 1.65 H new ATOM 0 HB3 LEU A 11 2.520 -1.760 -3.309 1.00 1.65 H new ATOM 0 HG LEU A 11 0.230 -1.649 -4.325 1.00 2.03 H new ATOM 0 HD11 LEU A 11 0.048 -1.464 -6.773 1.00 2.69 H new ATOM 0 HD12 LEU A 11 0.663 0.036 -6.039 1.00 2.69 H new ATOM 0 HD13 LEU A 11 1.782 -1.073 -6.868 1.00 2.69 H new ATOM 0 HD21 LEU A 11 0.524 -3.651 -5.733 1.00 2.62 H new ATOM 0 HD22 LEU A 11 2.278 -3.354 -5.779 1.00 2.62 H new ATOM 0 HD23 LEU A 11 1.483 -3.747 -4.236 1.00 2.62 H new ATOM 188 N LEU A 12 1.035 -0.110 -1.566 1.00 1.31 N ATOM 189 CA LEU A 12 -0.033 -0.082 -0.582 1.00 1.58 C ATOM 190 C LEU A 12 -0.446 1.361 -0.329 1.00 1.48 C ATOM 191 O LEU A 12 -1.626 1.657 -0.165 1.00 1.77 O ATOM 192 CB LEU A 12 0.415 -0.750 0.721 1.00 1.75 C ATOM 193 CG LEU A 12 0.863 -2.209 0.580 1.00 2.21 C ATOM 194 CD1 LEU A 12 1.336 -2.755 1.919 1.00 2.77 C ATOM 195 CD2 LEU A 12 -0.265 -3.065 0.020 1.00 2.77 C ATOM 0 H LEU A 12 1.905 -0.524 -1.232 1.00 1.31 H new ATOM 0 HA LEU A 12 -0.888 -0.639 -0.966 1.00 1.58 H new ATOM 0 HB2 LEU A 12 1.237 -0.172 1.144 1.00 1.75 H new ATOM 0 HB3 LEU A 12 -0.407 -0.705 1.436 1.00 1.75 H new ATOM 0 HG LEU A 12 1.698 -2.245 -0.119 1.00 2.21 H new ATOM 0 HD11 LEU A 12 1.650 -3.792 1.799 1.00 2.77 H new ATOM 0 HD12 LEU A 12 2.176 -2.161 2.278 1.00 2.77 H new ATOM 0 HD13 LEU A 12 0.521 -2.704 2.641 1.00 2.77 H new ATOM 0 HD21 LEU A 12 0.073 -4.097 -0.073 1.00 2.77 H new ATOM 0 HD22 LEU A 12 -1.122 -3.023 0.692 1.00 2.77 H new ATOM 0 HD23 LEU A 12 -0.555 -2.689 -0.961 1.00 2.77 H new ATOM 207 N LEU A 13 0.533 2.261 -0.323 1.00 1.19 N ATOM 208 CA LEU A 13 0.256 3.679 -0.117 1.00 1.27 C ATOM 209 C LEU A 13 -0.595 4.224 -1.259 1.00 1.16 C ATOM 210 O LEU A 13 -1.580 4.923 -1.033 1.00 1.51 O ATOM 211 CB LEU A 13 1.557 4.477 0.004 1.00 1.35 C ATOM 212 CG LEU A 13 2.346 4.238 1.294 1.00 1.75 C ATOM 213 CD1 LEU A 13 3.692 4.949 1.239 1.00 2.27 C ATOM 214 CD2 LEU A 13 1.543 4.709 2.500 1.00 2.26 C ATOM 0 H LEU A 13 1.519 2.036 -0.457 1.00 1.19 H new ATOM 0 HA LEU A 13 -0.298 3.786 0.816 1.00 1.27 H new ATOM 0 HB2 LEU A 13 2.196 4.233 -0.845 1.00 1.35 H new ATOM 0 HB3 LEU A 13 1.322 5.539 -0.069 1.00 1.35 H new ATOM 0 HG LEU A 13 2.528 3.168 1.394 1.00 1.75 H new ATOM 0 HD11 LEU A 13 4.238 4.767 2.165 1.00 2.27 H new ATOM 0 HD12 LEU A 13 4.270 4.569 0.396 1.00 2.27 H new ATOM 0 HD13 LEU A 13 3.533 6.020 1.116 1.00 2.27 H new ATOM 0 HD21 LEU A 13 2.116 4.533 3.410 1.00 2.26 H new ATOM 0 HD22 LEU A 13 1.333 5.774 2.404 1.00 2.26 H new ATOM 0 HD23 LEU A 13 0.604 4.157 2.550 1.00 2.26 H new ATOM 226 N LYS A 14 -0.224 3.883 -2.487 1.00 1.02 N ATOM 227 CA LYS A 14 -0.980 4.328 -3.652 1.00 1.30 C ATOM 228 C LYS A 14 -2.368 3.707 -3.626 1.00 1.38 C ATOM 229 O LYS A 14 -3.378 4.383 -3.822 1.00 1.81 O ATOM 230 CB LYS A 14 -0.266 3.939 -4.949 1.00 1.67 C ATOM 231 CG LYS A 14 1.080 4.619 -5.144 1.00 2.27 C ATOM 232 CD LYS A 14 1.664 4.297 -6.511 1.00 2.79 C ATOM 233 CE LYS A 14 2.953 5.060 -6.766 1.00 3.38 C ATOM 234 NZ LYS A 14 3.448 4.861 -8.156 1.00 3.82 N ATOM 0 H LYS A 14 0.588 3.305 -2.702 1.00 1.02 H new ATOM 0 HA LYS A 14 -1.061 5.414 -3.617 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -0.121 2.859 -4.961 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -0.910 4.184 -5.793 1.00 1.67 H new ATOM 0 HG2 LYS A 14 0.964 5.698 -5.040 1.00 2.27 H new ATOM 0 HG3 LYS A 14 1.770 4.296 -4.365 1.00 2.27 H new ATOM 0 HD2 LYS A 14 1.855 3.226 -6.582 1.00 2.79 H new ATOM 0 HD3 LYS A 14 0.937 4.543 -7.285 1.00 2.79 H new ATOM 0 HE2 LYS A 14 2.788 6.123 -6.588 1.00 3.38 H new ATOM 0 HE3 LYS A 14 3.715 4.733 -6.059 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 4.329 5.397 -8.291 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 3.630 3.850 -8.318 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 2.732 5.197 -8.831 1.00 3.82 H new ATOM 248 N GLN A 15 -2.396 2.409 -3.368 1.00 1.34 N ATOM 249 CA GLN A 15 -3.638 1.657 -3.295 1.00 1.58 C ATOM 250 C GLN A 15 -4.438 2.060 -2.063 1.00 1.07 C ATOM 251 O GLN A 15 -5.642 1.842 -2.000 1.00 1.07 O ATOM 252 CB GLN A 15 -3.342 0.156 -3.260 1.00 2.44 C ATOM 253 CG GLN A 15 -2.720 -0.373 -4.545 1.00 3.03 C ATOM 254 CD GLN A 15 -2.339 -1.842 -4.468 1.00 3.39 C ATOM 255 OE1 GLN A 15 -1.909 -2.432 -5.456 1.00 3.98 O ATOM 256 NE2 GLN A 15 -2.479 -2.442 -3.295 1.00 3.48 N ATOM 0 H GLN A 15 -1.560 1.848 -3.204 1.00 1.34 H new ATOM 0 HA GLN A 15 -4.231 1.883 -4.181 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -2.670 -0.054 -2.428 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -4.269 -0.384 -3.066 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -3.422 -0.230 -5.366 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -1.832 0.214 -4.779 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -2.839 -1.921 -2.495 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -2.226 -3.425 -3.191 1.00 3.48 H new ATOM 265 N LEU A 16 -3.747 2.626 -1.080 1.00 1.29 N ATOM 266 CA LEU A 16 -4.365 3.046 0.177 1.00 1.69 C ATOM 267 C LEU A 16 -5.781 3.585 -0.033 1.00 1.44 C ATOM 268 O LEU A 16 -6.734 3.115 0.592 1.00 1.64 O ATOM 269 CB LEU A 16 -3.487 4.110 0.849 1.00 2.52 C ATOM 270 CG LEU A 16 -3.944 4.573 2.237 1.00 3.33 C ATOM 271 CD1 LEU A 16 -2.835 5.358 2.925 1.00 4.10 C ATOM 272 CD2 LEU A 16 -5.206 5.422 2.137 1.00 3.88 C ATOM 0 H LEU A 16 -2.744 2.807 -1.129 1.00 1.29 H new ATOM 0 HA LEU A 16 -4.445 2.171 0.822 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -2.474 3.717 0.933 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -3.438 4.980 0.194 1.00 2.52 H new ATOM 0 HG LEU A 16 -4.172 3.689 2.833 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -3.174 5.680 3.910 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -1.955 4.725 3.034 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -2.581 6.232 2.325 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -5.511 5.739 3.134 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -5.006 6.300 1.523 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -6.004 4.835 1.683 1.00 3.88 H new ATOM 284 N ARG A 17 -5.917 4.570 -0.907 1.00 1.58 N ATOM 285 CA ARG A 17 -7.217 5.173 -1.182 1.00 2.19 C ATOM 286 C ARG A 17 -8.221 4.138 -1.687 1.00 1.89 C ATOM 287 O ARG A 17 -9.415 4.244 -1.428 1.00 2.35 O ATOM 288 CB ARG A 17 -7.076 6.296 -2.211 1.00 2.89 C ATOM 289 CG ARG A 17 -6.605 5.814 -3.574 1.00 3.35 C ATOM 290 CD ARG A 17 -6.334 6.975 -4.516 1.00 4.06 C ATOM 291 NE ARG A 17 -5.702 6.534 -5.758 1.00 4.71 N ATOM 292 CZ ARG A 17 -6.299 5.787 -6.680 1.00 5.51 C ATOM 293 NH1 ARG A 17 -7.572 5.442 -6.538 1.00 5.81 N ATOM 294 NH2 ARG A 17 -5.626 5.396 -7.753 1.00 6.32 N ATOM 0 H ARG A 17 -5.145 4.971 -1.439 1.00 1.58 H new ATOM 0 HA ARG A 17 -7.592 5.583 -0.244 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -8.037 6.797 -2.324 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -6.372 7.038 -1.834 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -5.698 5.221 -3.457 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -7.360 5.160 -4.010 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -7.271 7.482 -4.746 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -5.691 7.702 -4.020 1.00 4.06 H new ATOM 0 HE ARG A 17 -4.738 6.819 -5.928 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -8.096 5.750 -5.719 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -8.027 4.868 -7.248 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -4.650 5.669 -7.870 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -6.084 4.822 -8.461 1.00 6.32 H new ATOM 308 N ILE A 18 -7.737 3.153 -2.428 1.00 1.49 N ATOM 309 CA ILE A 18 -8.602 2.120 -2.988 1.00 1.87 C ATOM 310 C ILE A 18 -8.856 0.980 -2.002 1.00 1.67 C ATOM 311 O ILE A 18 -10.002 0.632 -1.724 1.00 2.25 O ATOM 312 CB ILE A 18 -7.996 1.533 -4.281 1.00 2.26 C ATOM 313 CG1 ILE A 18 -7.725 2.650 -5.295 1.00 2.76 C ATOM 314 CG2 ILE A 18 -8.926 0.483 -4.876 1.00 3.01 C ATOM 315 CD1 ILE A 18 -7.084 2.165 -6.578 1.00 3.38 C ATOM 0 H ILE A 18 -6.749 3.045 -2.657 1.00 1.49 H new ATOM 0 HA ILE A 18 -9.553 2.605 -3.210 1.00 1.87 H new ATOM 0 HB ILE A 18 -7.049 1.052 -4.035 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -8.665 3.147 -5.534 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -7.077 3.397 -4.835 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -8.484 0.079 -5.787 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -9.073 -0.322 -4.156 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -9.887 0.940 -5.111 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -6.923 3.011 -7.246 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -6.128 1.694 -6.351 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -7.740 1.441 -7.061 1.00 3.38 H new ATOM 327 N MET A 19 -7.777 0.391 -1.502 1.00 1.23 N ATOM 328 CA MET A 19 -7.856 -0.739 -0.578 1.00 1.79 C ATOM 329 C MET A 19 -8.945 -0.571 0.481 1.00 2.13 C ATOM 330 O MET A 19 -9.550 -1.556 0.896 1.00 2.78 O ATOM 331 CB MET A 19 -6.503 -0.978 0.101 1.00 2.11 C ATOM 332 CG MET A 19 -6.067 0.152 1.016 1.00 2.73 C ATOM 333 SD MET A 19 -4.459 -0.148 1.777 1.00 3.57 S ATOM 334 CE MET A 19 -4.785 -1.646 2.704 1.00 4.32 C ATOM 0 H MET A 19 -6.824 0.680 -1.723 1.00 1.23 H new ATOM 0 HA MET A 19 -8.124 -1.607 -1.180 1.00 1.79 H new ATOM 0 HB2 MET A 19 -6.555 -1.901 0.679 1.00 2.11 H new ATOM 0 HB3 MET A 19 -5.743 -1.125 -0.666 1.00 2.11 H new ATOM 0 HG2 MET A 19 -6.027 1.080 0.446 1.00 2.73 H new ATOM 0 HG3 MET A 19 -6.814 0.290 1.798 1.00 2.73 H new ATOM 0 HE1 MET A 19 -4.034 -1.761 3.486 1.00 4.32 H new ATOM 0 HE2 MET A 19 -5.775 -1.586 3.157 1.00 4.32 H new ATOM 0 HE3 MET A 19 -4.745 -2.505 2.034 1.00 4.32 H new ATOM 344 N ARG A 20 -9.192 0.656 0.937 1.00 2.15 N ATOM 345 CA ARG A 20 -10.209 0.869 1.967 1.00 2.94 C ATOM 346 C ARG A 20 -11.486 0.110 1.618 1.00 3.25 C ATOM 347 O ARG A 20 -12.176 -0.404 2.500 1.00 3.90 O ATOM 348 CB ARG A 20 -10.518 2.364 2.171 1.00 3.50 C ATOM 349 CG ARG A 20 -11.767 2.859 1.445 1.00 4.14 C ATOM 350 CD ARG A 20 -11.511 3.072 -0.035 1.00 5.00 C ATOM 351 NE ARG A 20 -12.733 2.983 -0.828 1.00 5.53 N ATOM 352 CZ ARG A 20 -12.770 3.144 -2.144 1.00 6.35 C ATOM 353 NH1 ARG A 20 -11.663 3.445 -2.799 1.00 6.73 N ATOM 354 NH2 ARG A 20 -13.912 3.010 -2.798 1.00 7.07 N ATOM 0 H ARG A 20 -8.715 1.500 0.619 1.00 2.15 H new ATOM 0 HA ARG A 20 -9.808 0.485 2.905 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -10.634 2.555 3.238 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -9.662 2.948 1.833 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -12.573 2.137 1.574 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -12.102 3.794 1.894 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -11.054 4.050 -0.185 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -10.796 2.329 -0.388 1.00 5.00 H new ATOM 0 HE ARG A 20 -13.608 2.786 -0.343 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -10.784 3.553 -2.293 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -11.687 3.570 -3.811 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -14.767 2.782 -2.290 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -13.938 3.134 -3.810 1.00 7.07 H new ATOM 368 N LEU A 21 -11.795 0.038 0.326 1.00 3.12 N ATOM 369 CA LEU A 21 -12.988 -0.660 -0.133 1.00 3.84 C ATOM 370 C LEU A 21 -12.976 -2.107 0.349 1.00 4.24 C ATOM 371 O LEU A 21 -14.012 -2.660 0.705 1.00 5.01 O ATOM 372 CB LEU A 21 -13.093 -0.600 -1.663 1.00 4.12 C ATOM 373 CG LEU A 21 -12.036 -1.398 -2.441 1.00 4.38 C ATOM 374 CD1 LEU A 21 -12.364 -2.886 -2.445 1.00 5.02 C ATOM 375 CD2 LEU A 21 -11.913 -0.870 -3.865 1.00 4.86 C ATOM 0 H LEU A 21 -11.236 0.454 -0.419 1.00 3.12 H new ATOM 0 HA LEU A 21 -13.862 -0.164 0.288 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -14.079 -0.961 -1.954 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -13.032 0.444 -1.971 1.00 4.12 H new ATOM 0 HG LEU A 21 -11.077 -1.269 -1.939 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -11.599 -3.426 -3.003 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -12.394 -3.255 -1.420 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -13.335 -3.043 -2.915 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -11.160 -1.446 -4.403 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -12.873 -0.965 -4.372 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -11.618 0.179 -3.840 1.00 4.86 H new ATOM 387 N LEU A 22 -11.793 -2.711 0.361 1.00 4.08 N ATOM 388 CA LEU A 22 -11.652 -4.092 0.801 1.00 4.88 C ATOM 389 C LEU A 22 -12.078 -4.213 2.258 1.00 5.28 C ATOM 390 O LEU A 22 -12.759 -5.160 2.644 1.00 6.01 O ATOM 391 CB LEU A 22 -10.207 -4.584 0.607 1.00 5.46 C ATOM 392 CG LEU A 22 -9.240 -4.326 1.772 1.00 6.32 C ATOM 393 CD1 LEU A 22 -9.471 -5.328 2.899 1.00 6.78 C ATOM 394 CD2 LEU A 22 -7.796 -4.386 1.290 1.00 7.00 C ATOM 0 H LEU A 22 -10.921 -2.267 0.072 1.00 4.08 H new ATOM 0 HA LEU A 22 -12.299 -4.724 0.193 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -10.233 -5.657 0.415 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -9.801 -4.110 -0.287 1.00 5.46 H new ATOM 0 HG LEU A 22 -9.433 -3.326 2.161 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -8.775 -5.126 3.713 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -10.494 -5.235 3.264 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -9.309 -6.339 2.526 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -7.125 -4.201 2.128 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -7.592 -5.372 0.873 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -7.637 -3.628 0.523 1.00 7.00 H new ATOM 406 N THR A 23 -11.690 -3.230 3.061 1.00 5.18 N ATOM 407 CA THR A 23 -12.050 -3.211 4.470 1.00 5.93 C ATOM 408 C THR A 23 -13.489 -2.732 4.640 1.00 6.53 C ATOM 409 O THR A 23 -13.795 -1.925 5.521 1.00 6.88 O ATOM 410 CB THR A 23 -11.098 -2.310 5.283 1.00 6.18 C ATOM 411 OG1 THR A 23 -10.944 -1.043 4.632 1.00 6.08 O ATOM 412 CG2 THR A 23 -9.735 -2.969 5.452 1.00 6.65 C ATOM 0 H THR A 23 -11.126 -2.436 2.759 1.00 5.18 H new ATOM 0 HA THR A 23 -11.960 -4.229 4.850 1.00 5.93 H new ATOM 0 HB THR A 23 -11.535 -2.160 6.270 1.00 6.18 H new ATOM 0 HG1 THR A 23 -11.695 -0.897 4.019 1.00 6.08 H new ATOM 0 HG21 THR A 23 -9.083 -2.313 6.029 1.00 6.65 H new ATOM 0 HG22 THR A 23 -9.852 -3.917 5.977 1.00 6.65 H new ATOM 0 HG23 THR A 23 -9.294 -3.149 4.472 1.00 6.65 H new ATOM 420 N ARG A 24 -14.365 -3.229 3.776 1.00 6.98 N ATOM 421 CA ARG A 24 -15.770 -2.856 3.806 1.00 7.85 C ATOM 422 C ARG A 24 -16.611 -3.914 3.101 1.00 8.62 C ATOM 423 O ARG A 24 -17.535 -3.601 2.351 1.00 9.31 O ATOM 424 CB ARG A 24 -15.956 -1.481 3.144 1.00 8.36 C ATOM 425 CG ARG A 24 -17.382 -0.944 3.196 1.00 8.60 C ATOM 426 CD ARG A 24 -17.967 -1.062 4.594 1.00 9.15 C ATOM 427 NE ARG A 24 -17.115 -0.423 5.593 1.00 9.58 N ATOM 428 CZ ARG A 24 -17.292 -0.540 6.902 1.00 10.04 C ATOM 429 NH1 ARG A 24 -18.255 -1.311 7.378 1.00 10.14 N ATOM 430 NH2 ARG A 24 -16.491 0.100 7.738 1.00 10.63 N ATOM 0 H ARG A 24 -14.123 -3.895 3.042 1.00 6.98 H new ATOM 0 HA ARG A 24 -16.103 -2.792 4.842 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -15.293 -0.765 3.630 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -15.644 -1.548 2.102 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -17.391 0.100 2.883 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -18.006 -1.494 2.491 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -18.956 -0.605 4.614 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -18.097 -2.114 4.846 1.00 9.15 H new ATOM 0 HE ARG A 24 -16.336 0.148 5.264 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -18.865 -1.819 6.738 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -18.388 -1.398 8.386 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -15.737 0.684 7.376 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -16.627 0.010 8.745 1.00 10.63 H new ATOM 444 N LEU A 25 -16.278 -5.175 3.352 1.00 8.76 N ATOM 445 CA LEU A 25 -16.990 -6.294 2.744 1.00 9.72 C ATOM 446 C LEU A 25 -16.903 -6.217 1.216 1.00 10.28 C ATOM 447 O LEU A 25 -17.787 -6.786 0.539 1.00 10.67 O ATOM 448 CB LEU A 25 -18.456 -6.304 3.201 1.00 10.09 C ATOM 449 CG LEU A 25 -18.669 -6.339 4.720 1.00 10.22 C ATOM 450 CD1 LEU A 25 -20.153 -6.287 5.052 1.00 10.59 C ATOM 451 CD2 LEU A 25 -18.028 -7.583 5.323 1.00 10.43 C ATOM 452 OXT LEU A 25 -15.944 -5.592 0.711 1.00 10.54 O ATOM 0 H LEU A 25 -15.517 -5.449 3.974 1.00 8.76 H new ATOM 0 HA LEU A 25 -16.520 -7.223 3.068 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -18.950 -5.418 2.802 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -18.951 -7.170 2.761 1.00 10.09 H new ATOM 0 HG LEU A 25 -18.189 -5.462 5.154 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -20.285 -6.313 6.134 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -20.582 -5.367 4.656 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -20.656 -7.144 4.605 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -18.190 -7.590 6.401 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -18.477 -8.473 4.883 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -16.958 -7.577 5.117 1.00 10.43 H new TER 464 LEU A 25