USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=5 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= -0.972 X(o=-0.97,f=-1.4) USER MOD Single : A 1 HIS N :NH3+ -149:sc= 0.292 (180deg=0.0675) USER MOD Single : A 4 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0874) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -170:sc= -0.0148 (180deg=-0.148) USER MOD Single : A 14 LYS NZ :NH3+ 169:sc=-0.00419 (180deg=-0.111) USER MOD Single : A 15 GLN : amide:sc= -0.848 K(o=-0.85,f=-2.5!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 16.254 -9.505 -3.307 1.00 8.18 N ATOM 2 CA HIS A 1 16.581 -8.055 -3.281 1.00 7.79 C ATOM 3 C HIS A 1 15.994 -7.338 -4.492 1.00 6.88 C ATOM 4 O HIS A 1 16.716 -6.680 -5.236 1.00 6.75 O ATOM 5 CB HIS A 1 18.107 -7.881 -3.263 1.00 8.46 C ATOM 6 CG HIS A 1 18.791 -8.345 -4.518 1.00 9.04 C ATOM 7 ND1 HIS A 1 18.946 -9.677 -4.853 1.00 9.43 N ATOM 8 CD2 HIS A 1 19.347 -7.640 -5.533 1.00 9.56 C ATOM 9 CE1 HIS A 1 19.565 -9.767 -6.017 1.00 10.13 C ATOM 10 NE2 HIS A 1 19.818 -8.547 -6.449 1.00 10.21 N ATOM 0 H1 HIS A 1 16.172 -9.860 -2.333 1.00 8.18 H new ATOM 0 H2 HIS A 1 15.352 -9.649 -3.805 1.00 8.18 H new ATOM 0 H3 HIS A 1 17.009 -10.022 -3.801 1.00 8.18 H new ATOM 0 HA HIS A 1 16.145 -7.615 -2.384 1.00 7.79 H new ATOM 0 HB2 HIS A 1 18.340 -6.828 -3.102 1.00 8.46 H new ATOM 0 HB3 HIS A 1 18.515 -8.431 -2.415 1.00 8.46 H new ATOM 0 HD2 HIS A 1 19.408 -6.564 -5.607 1.00 9.56 H new ATOM 0 HE1 HIS A 1 19.820 -10.684 -6.528 1.00 10.13 H new ATOM 0 HE2 HIS A 1 20.288 -8.315 -7.324 1.00 10.21 H new ATOM 21 N VAL A 2 14.684 -7.462 -4.689 1.00 6.57 N ATOM 22 CA VAL A 2 14.035 -6.808 -5.819 1.00 6.00 C ATOM 23 C VAL A 2 14.446 -5.340 -5.876 1.00 5.36 C ATOM 24 O VAL A 2 14.733 -4.807 -6.944 1.00 5.72 O ATOM 25 CB VAL A 2 12.493 -6.922 -5.739 1.00 6.61 C ATOM 26 CG1 VAL A 2 11.963 -6.325 -4.442 1.00 6.96 C ATOM 27 CG2 VAL A 2 11.843 -6.257 -6.945 1.00 7.14 C ATOM 0 H VAL A 2 14.059 -8.002 -4.090 1.00 6.57 H new ATOM 0 HA VAL A 2 14.359 -7.315 -6.728 1.00 6.00 H new ATOM 0 HB VAL A 2 12.234 -7.981 -5.748 1.00 6.61 H new ATOM 0 HG11 VAL A 2 10.877 -6.420 -4.415 1.00 6.96 H new ATOM 0 HG12 VAL A 2 12.395 -6.856 -3.594 1.00 6.96 H new ATOM 0 HG13 VAL A 2 12.237 -5.271 -4.388 1.00 6.96 H new ATOM 0 HG21 VAL A 2 10.759 -6.348 -6.870 1.00 7.14 H new ATOM 0 HG22 VAL A 2 12.118 -5.203 -6.971 1.00 7.14 H new ATOM 0 HG23 VAL A 2 12.186 -6.744 -7.858 1.00 7.14 H new ATOM 37 N ASP A 3 14.495 -4.716 -4.701 1.00 4.80 N ATOM 38 CA ASP A 3 14.893 -3.312 -4.557 1.00 4.57 C ATOM 39 C ASP A 3 14.657 -2.850 -3.122 1.00 3.91 C ATOM 40 O ASP A 3 15.283 -1.905 -2.649 1.00 4.19 O ATOM 41 CB ASP A 3 14.130 -2.403 -5.530 1.00 4.92 C ATOM 42 CG ASP A 3 14.638 -0.971 -5.496 1.00 5.34 C ATOM 43 OD1 ASP A 3 15.857 -0.767 -5.684 1.00 5.78 O ATOM 44 OD2 ASP A 3 13.816 -0.054 -5.293 1.00 5.56 O ATOM 0 H ASP A 3 14.260 -5.169 -3.818 1.00 4.80 H new ATOM 0 HA ASP A 3 15.954 -3.240 -4.796 1.00 4.57 H new ATOM 0 HB2 ASP A 3 14.225 -2.796 -6.542 1.00 4.92 H new ATOM 0 HB3 ASP A 3 13.069 -2.416 -5.281 1.00 4.92 H new ATOM 49 N LYS A 4 13.734 -3.530 -2.441 1.00 3.50 N ATOM 50 CA LYS A 4 13.378 -3.214 -1.059 1.00 3.23 C ATOM 51 C LYS A 4 12.530 -1.952 -1.006 1.00 2.56 C ATOM 52 O LYS A 4 12.704 -1.053 -1.824 1.00 2.97 O ATOM 53 CB LYS A 4 14.621 -3.061 -0.174 1.00 3.82 C ATOM 54 CG LYS A 4 14.293 -2.938 1.309 1.00 4.30 C ATOM 55 CD LYS A 4 15.550 -2.940 2.167 1.00 4.96 C ATOM 56 CE LYS A 4 15.218 -2.910 3.651 1.00 5.64 C ATOM 57 NZ LYS A 4 14.492 -1.669 4.037 1.00 6.36 N ATOM 0 H LYS A 4 13.213 -4.315 -2.832 1.00 3.50 H new ATOM 0 HA LYS A 4 12.796 -4.049 -0.668 1.00 3.23 H new ATOM 0 HB2 LYS A 4 15.274 -3.921 -0.325 1.00 3.82 H new ATOM 0 HB3 LYS A 4 15.178 -2.179 -0.490 1.00 3.82 H new ATOM 0 HG2 LYS A 4 13.735 -2.018 1.483 1.00 4.30 H new ATOM 0 HG3 LYS A 4 13.647 -3.763 1.608 1.00 4.30 H new ATOM 0 HD2 LYS A 4 16.141 -3.828 1.944 1.00 4.96 H new ATOM 0 HD3 LYS A 4 16.165 -2.076 1.914 1.00 4.96 H new ATOM 0 HE2 LYS A 4 14.610 -3.779 3.904 1.00 5.64 H new ATOM 0 HE3 LYS A 4 16.139 -2.986 4.230 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 14.420 -1.617 5.073 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 15.010 -0.839 3.684 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 13.538 -1.682 3.624 1.00 6.36 H new ATOM 71 N LYS A 5 11.593 -1.926 -0.056 1.00 2.10 N ATOM 72 CA LYS A 5 10.650 -0.816 0.142 1.00 1.83 C ATOM 73 C LYS A 5 9.708 -0.640 -1.056 1.00 1.47 C ATOM 74 O LYS A 5 8.524 -0.351 -0.867 1.00 1.71 O ATOM 75 CB LYS A 5 11.340 0.509 0.533 1.00 2.52 C ATOM 76 CG LYS A 5 12.376 1.039 -0.444 1.00 3.17 C ATOM 77 CD LYS A 5 12.832 2.436 -0.057 1.00 3.80 C ATOM 78 CE LYS A 5 13.874 2.971 -1.026 1.00 4.60 C ATOM 79 NZ LYS A 5 14.315 4.347 -0.663 1.00 5.23 N ATOM 0 H LYS A 5 11.464 -2.687 0.610 1.00 2.10 H new ATOM 0 HA LYS A 5 10.037 -1.097 0.998 1.00 1.83 H new ATOM 0 HB2 LYS A 5 10.571 1.270 0.664 1.00 2.52 H new ATOM 0 HB3 LYS A 5 11.821 0.372 1.502 1.00 2.52 H new ATOM 0 HG2 LYS A 5 13.234 0.367 -0.468 1.00 3.17 H new ATOM 0 HG3 LYS A 5 11.956 1.056 -1.450 1.00 3.17 H new ATOM 0 HD2 LYS A 5 11.974 3.107 -0.037 1.00 3.80 H new ATOM 0 HD3 LYS A 5 13.246 2.418 0.951 1.00 3.80 H new ATOM 0 HE2 LYS A 5 14.736 2.304 -1.037 1.00 4.60 H new ATOM 0 HE3 LYS A 5 13.463 2.976 -2.035 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 15.025 4.676 -1.348 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 13.497 4.989 -0.678 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 14.731 4.338 0.290 1.00 5.23 H new ATOM 93 N VAL A 6 10.206 -0.853 -2.275 1.00 1.55 N ATOM 94 CA VAL A 6 9.381 -0.755 -3.480 1.00 1.78 C ATOM 95 C VAL A 6 8.504 -2.000 -3.604 1.00 1.59 C ATOM 96 O VAL A 6 8.348 -2.589 -4.672 1.00 2.17 O ATOM 97 CB VAL A 6 10.242 -0.586 -4.751 1.00 2.51 C ATOM 98 CG1 VAL A 6 9.370 -0.559 -6.003 1.00 3.26 C ATOM 99 CG2 VAL A 6 11.077 0.682 -4.654 1.00 3.03 C ATOM 0 H VAL A 6 11.180 -1.095 -2.454 1.00 1.55 H new ATOM 0 HA VAL A 6 8.753 0.131 -3.387 1.00 1.78 H new ATOM 0 HB VAL A 6 10.912 -1.443 -4.828 1.00 2.51 H new ATOM 0 HG11 VAL A 6 10.001 -0.439 -6.884 1.00 3.26 H new ATOM 0 HG12 VAL A 6 8.814 -1.494 -6.080 1.00 3.26 H new ATOM 0 HG13 VAL A 6 8.671 0.275 -5.942 1.00 3.26 H new ATOM 0 HG21 VAL A 6 11.680 0.791 -5.556 1.00 3.03 H new ATOM 0 HG22 VAL A 6 10.418 1.544 -4.552 1.00 3.03 H new ATOM 0 HG23 VAL A 6 11.732 0.621 -3.785 1.00 3.03 H new ATOM 109 N ALA A 7 7.937 -2.376 -2.476 1.00 1.19 N ATOM 110 CA ALA A 7 7.064 -3.527 -2.357 1.00 1.43 C ATOM 111 C ALA A 7 6.385 -3.443 -1.005 1.00 1.25 C ATOM 112 O ALA A 7 5.178 -3.628 -0.879 1.00 1.76 O ATOM 113 CB ALA A 7 7.848 -4.826 -2.500 1.00 1.84 C ATOM 0 H ALA A 7 8.073 -1.879 -1.596 1.00 1.19 H new ATOM 0 HA ALA A 7 6.320 -3.524 -3.154 1.00 1.43 H new ATOM 0 HB1 ALA A 7 7.169 -5.673 -2.407 1.00 1.84 H new ATOM 0 HB2 ALA A 7 8.331 -4.854 -3.477 1.00 1.84 H new ATOM 0 HB3 ALA A 7 8.606 -4.881 -1.719 1.00 1.84 H new ATOM 119 N ASP A 8 7.184 -3.108 0.004 1.00 0.98 N ATOM 120 CA ASP A 8 6.686 -2.937 1.358 1.00 1.22 C ATOM 121 C ASP A 8 5.838 -1.676 1.432 1.00 1.07 C ATOM 122 O ASP A 8 4.705 -1.699 1.905 1.00 1.30 O ATOM 123 CB ASP A 8 7.846 -2.827 2.354 1.00 1.48 C ATOM 124 CG ASP A 8 8.684 -4.088 2.426 1.00 2.15 C ATOM 125 OD1 ASP A 8 8.125 -5.150 2.763 1.00 2.64 O ATOM 126 OD2 ASP A 8 9.903 -4.010 2.144 1.00 2.85 O ATOM 0 H ASP A 8 8.187 -2.949 -0.096 1.00 0.98 H new ATOM 0 HA ASP A 8 6.083 -3.807 1.618 1.00 1.22 H new ATOM 0 HB2 ASP A 8 8.483 -1.989 2.071 1.00 1.48 H new ATOM 0 HB3 ASP A 8 7.448 -2.604 3.344 1.00 1.48 H new ATOM 131 N LYS A 9 6.401 -0.574 0.941 1.00 0.92 N ATOM 132 CA LYS A 9 5.711 0.709 0.936 1.00 1.12 C ATOM 133 C LYS A 9 4.372 0.585 0.220 1.00 1.02 C ATOM 134 O LYS A 9 3.331 1.013 0.727 1.00 1.60 O ATOM 135 CB LYS A 9 6.594 1.767 0.256 1.00 1.40 C ATOM 136 CG LYS A 9 6.012 3.180 0.239 1.00 2.18 C ATOM 137 CD LYS A 9 4.941 3.367 -0.834 1.00 2.82 C ATOM 138 CE LYS A 9 5.486 3.150 -2.241 1.00 3.48 C ATOM 139 NZ LYS A 9 6.583 4.103 -2.571 1.00 4.01 N ATOM 0 H LYS A 9 7.338 -0.547 0.540 1.00 0.92 H new ATOM 0 HA LYS A 9 5.520 1.018 1.964 1.00 1.12 H new ATOM 0 HB2 LYS A 9 7.559 1.794 0.763 1.00 1.40 H new ATOM 0 HB3 LYS A 9 6.782 1.455 -0.771 1.00 1.40 H new ATOM 0 HG2 LYS A 9 5.584 3.403 1.216 1.00 2.18 H new ATOM 0 HG3 LYS A 9 6.816 3.897 0.072 1.00 2.18 H new ATOM 0 HD2 LYS A 9 4.123 2.670 -0.652 1.00 2.82 H new ATOM 0 HD3 LYS A 9 4.526 4.372 -0.759 1.00 2.82 H new ATOM 0 HE2 LYS A 9 5.854 2.128 -2.333 1.00 3.48 H new ATOM 0 HE3 LYS A 9 4.678 3.264 -2.964 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 6.808 4.036 -3.584 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 6.280 5.072 -2.347 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 7.428 3.867 -2.013 1.00 4.01 H new ATOM 153 N VAL A 10 4.402 -0.013 -0.961 1.00 0.73 N ATOM 154 CA VAL A 10 3.191 -0.197 -1.739 1.00 0.90 C ATOM 155 C VAL A 10 2.242 -1.163 -1.035 1.00 0.94 C ATOM 156 O VAL A 10 1.054 -0.870 -0.878 1.00 1.11 O ATOM 157 CB VAL A 10 3.502 -0.695 -3.169 1.00 1.22 C ATOM 158 CG1 VAL A 10 4.230 -2.027 -3.141 1.00 1.64 C ATOM 159 CG2 VAL A 10 2.229 -0.791 -3.996 1.00 1.71 C ATOM 0 H VAL A 10 5.248 -0.377 -1.398 1.00 0.73 H new ATOM 0 HA VAL A 10 2.705 0.775 -1.824 1.00 0.90 H new ATOM 0 HB VAL A 10 4.161 0.034 -3.641 1.00 1.22 H new ATOM 0 HG11 VAL A 10 4.435 -2.351 -4.161 1.00 1.64 H new ATOM 0 HG12 VAL A 10 5.170 -1.917 -2.600 1.00 1.64 H new ATOM 0 HG13 VAL A 10 3.609 -2.771 -2.642 1.00 1.64 H new ATOM 0 HG21 VAL A 10 2.472 -1.143 -4.998 1.00 1.71 H new ATOM 0 HG22 VAL A 10 1.540 -1.490 -3.523 1.00 1.71 H new ATOM 0 HG23 VAL A 10 1.762 0.192 -4.060 1.00 1.71 H new ATOM 169 N LEU A 11 2.766 -2.304 -0.595 1.00 1.01 N ATOM 170 CA LEU A 11 1.957 -3.303 0.099 1.00 1.36 C ATOM 171 C LEU A 11 1.640 -2.880 1.534 1.00 1.43 C ATOM 172 O LEU A 11 1.614 -3.705 2.447 1.00 1.92 O ATOM 173 CB LEU A 11 2.654 -4.667 0.089 1.00 1.65 C ATOM 174 CG LEU A 11 2.789 -5.315 -1.293 1.00 2.03 C ATOM 175 CD1 LEU A 11 3.535 -6.638 -1.192 1.00 2.69 C ATOM 176 CD2 LEU A 11 1.416 -5.521 -1.922 1.00 2.62 C ATOM 0 H LEU A 11 3.747 -2.560 -0.706 1.00 1.01 H new ATOM 0 HA LEU A 11 1.013 -3.385 -0.439 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.649 -4.553 0.519 1.00 1.65 H new ATOM 0 HB3 LEU A 11 2.102 -5.345 0.739 1.00 1.65 H new ATOM 0 HG LEU A 11 3.364 -4.645 -1.933 1.00 2.03 H new ATOM 0 HD11 LEU A 11 3.621 -7.084 -2.183 1.00 2.69 H new ATOM 0 HD12 LEU A 11 4.531 -6.464 -0.784 1.00 2.69 H new ATOM 0 HD13 LEU A 11 2.988 -7.315 -0.536 1.00 2.69 H new ATOM 0 HD21 LEU A 11 1.531 -5.982 -2.903 1.00 2.62 H new ATOM 0 HD22 LEU A 11 0.817 -6.170 -1.284 1.00 2.62 H new ATOM 0 HD23 LEU A 11 0.917 -4.558 -2.030 1.00 2.62 H new ATOM 188 N LEU A 12 1.361 -1.598 1.719 1.00 1.31 N ATOM 189 CA LEU A 12 1.009 -1.071 3.031 1.00 1.58 C ATOM 190 C LEU A 12 0.309 0.273 2.864 1.00 1.48 C ATOM 191 O LEU A 12 -0.773 0.484 3.400 1.00 1.77 O ATOM 192 CB LEU A 12 2.248 -0.964 3.942 1.00 1.75 C ATOM 193 CG LEU A 12 3.000 0.375 3.938 1.00 2.21 C ATOM 194 CD1 LEU A 12 2.271 1.407 4.789 1.00 2.77 C ATOM 195 CD2 LEU A 12 4.425 0.187 4.443 1.00 2.77 C ATOM 0 H LEU A 12 1.371 -0.901 0.975 1.00 1.31 H new ATOM 0 HA LEU A 12 0.323 -1.761 3.522 1.00 1.58 H new ATOM 0 HB2 LEU A 12 1.936 -1.175 4.965 1.00 1.75 H new ATOM 0 HB3 LEU A 12 2.949 -1.748 3.655 1.00 1.75 H new ATOM 0 HG LEU A 12 3.038 0.740 2.912 1.00 2.21 H new ATOM 0 HD11 LEU A 12 2.822 2.347 4.772 1.00 2.77 H new ATOM 0 HD12 LEU A 12 1.269 1.566 4.390 1.00 2.77 H new ATOM 0 HD13 LEU A 12 2.200 1.047 5.815 1.00 2.77 H new ATOM 0 HD21 LEU A 12 4.944 1.146 4.434 1.00 2.77 H new ATOM 0 HD22 LEU A 12 4.402 -0.203 5.460 1.00 2.77 H new ATOM 0 HD23 LEU A 12 4.950 -0.516 3.797 1.00 2.77 H new ATOM 207 N LEU A 13 0.907 1.167 2.083 1.00 1.19 N ATOM 208 CA LEU A 13 0.295 2.465 1.827 1.00 1.27 C ATOM 209 C LEU A 13 -0.740 2.321 0.724 1.00 1.16 C ATOM 210 O LEU A 13 -1.913 2.653 0.903 1.00 1.51 O ATOM 211 CB LEU A 13 1.352 3.504 1.437 1.00 1.35 C ATOM 212 CG LEU A 13 2.331 3.892 2.551 1.00 1.75 C ATOM 213 CD1 LEU A 13 3.358 4.890 2.037 1.00 2.27 C ATOM 214 CD2 LEU A 13 1.585 4.469 3.748 1.00 2.26 C ATOM 0 H LEU A 13 1.804 1.019 1.621 1.00 1.19 H new ATOM 0 HA LEU A 13 -0.190 2.813 2.739 1.00 1.27 H new ATOM 0 HB2 LEU A 13 1.923 3.118 0.592 1.00 1.35 H new ATOM 0 HB3 LEU A 13 0.843 4.404 1.093 1.00 1.35 H new ATOM 0 HG LEU A 13 2.853 2.991 2.873 1.00 1.75 H new ATOM 0 HD11 LEU A 13 4.044 5.153 2.842 1.00 2.27 H new ATOM 0 HD12 LEU A 13 3.918 4.445 1.214 1.00 2.27 H new ATOM 0 HD13 LEU A 13 2.849 5.788 1.686 1.00 2.27 H new ATOM 0 HD21 LEU A 13 2.299 4.738 4.527 1.00 2.26 H new ATOM 0 HD22 LEU A 13 1.033 5.357 3.439 1.00 2.26 H new ATOM 0 HD23 LEU A 13 0.888 3.726 4.135 1.00 2.26 H new ATOM 226 N LYS A 14 -0.303 1.789 -0.413 1.00 1.02 N ATOM 227 CA LYS A 14 -1.196 1.569 -1.537 1.00 1.30 C ATOM 228 C LYS A 14 -2.174 0.458 -1.187 1.00 1.38 C ATOM 229 O LYS A 14 -3.367 0.562 -1.447 1.00 1.81 O ATOM 230 CB LYS A 14 -0.405 1.196 -2.795 1.00 1.67 C ATOM 231 CG LYS A 14 -1.251 1.116 -4.060 1.00 2.27 C ATOM 232 CD LYS A 14 -0.446 0.572 -5.234 1.00 2.79 C ATOM 233 CE LYS A 14 -1.239 0.600 -6.534 1.00 3.38 C ATOM 234 NZ LYS A 14 -1.502 1.989 -7.000 1.00 3.82 N ATOM 0 H LYS A 14 0.663 1.504 -0.577 1.00 1.02 H new ATOM 0 HA LYS A 14 -1.742 2.490 -1.742 1.00 1.30 H new ATOM 0 HB2 LYS A 14 0.386 1.931 -2.945 1.00 1.67 H new ATOM 0 HB3 LYS A 14 0.081 0.234 -2.634 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -2.115 0.476 -3.882 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -1.633 2.106 -4.307 1.00 2.27 H new ATOM 0 HD2 LYS A 14 0.464 1.160 -5.352 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -0.139 -0.452 -5.019 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -0.691 0.057 -7.304 1.00 3.38 H new ATOM 0 HE3 LYS A 14 -2.187 0.080 -6.391 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -1.875 1.965 -7.970 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -2.198 2.440 -6.372 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -0.617 2.534 -6.983 1.00 3.82 H new ATOM 248 N GLN A 15 -1.648 -0.601 -0.582 1.00 1.34 N ATOM 249 CA GLN A 15 -2.458 -1.746 -0.181 1.00 1.58 C ATOM 250 C GLN A 15 -3.745 -1.288 0.499 1.00 1.07 C ATOM 251 O GLN A 15 -4.847 -1.656 0.088 1.00 1.07 O ATOM 252 CB GLN A 15 -1.656 -2.644 0.766 1.00 2.44 C ATOM 253 CG GLN A 15 -2.376 -3.922 1.166 1.00 3.03 C ATOM 254 CD GLN A 15 -2.685 -4.811 -0.023 1.00 3.39 C ATOM 255 OE1 GLN A 15 -3.454 -4.441 -0.908 1.00 3.98 O ATOM 256 NE2 GLN A 15 -2.085 -5.992 -0.055 1.00 3.48 N ATOM 0 H GLN A 15 -0.657 -0.691 -0.357 1.00 1.34 H new ATOM 0 HA GLN A 15 -2.725 -2.311 -1.074 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -0.712 -2.906 0.289 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -1.413 -2.079 1.666 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -1.762 -4.473 1.878 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -3.305 -3.667 1.676 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -1.453 -6.264 0.698 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -2.255 -6.629 -0.833 1.00 3.48 H new ATOM 265 N LEU A 16 -3.602 -0.466 1.531 1.00 1.29 N ATOM 266 CA LEU A 16 -4.754 0.054 2.249 1.00 1.69 C ATOM 267 C LEU A 16 -5.648 0.830 1.294 1.00 1.44 C ATOM 268 O LEU A 16 -6.871 0.682 1.302 1.00 1.64 O ATOM 269 CB LEU A 16 -4.302 0.947 3.404 1.00 2.52 C ATOM 270 CG LEU A 16 -3.505 0.229 4.498 1.00 3.33 C ATOM 271 CD1 LEU A 16 -2.959 1.229 5.506 1.00 4.10 C ATOM 272 CD2 LEU A 16 -4.371 -0.813 5.192 1.00 3.88 C ATOM 0 H LEU A 16 -2.701 -0.147 1.887 1.00 1.29 H new ATOM 0 HA LEU A 16 -5.320 -0.780 2.663 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -3.692 1.756 3.002 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -5.182 1.405 3.856 1.00 2.52 H new ATOM 0 HG LEU A 16 -2.662 -0.281 4.031 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -2.396 0.700 6.275 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -2.303 1.936 4.998 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -3.786 1.768 5.968 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -3.789 -1.313 5.966 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -5.234 -0.325 5.645 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -4.711 -1.548 4.462 1.00 3.88 H new ATOM 284 N ARG A 17 -5.023 1.639 0.448 1.00 1.58 N ATOM 285 CA ARG A 17 -5.761 2.414 -0.531 1.00 2.19 C ATOM 286 C ARG A 17 -6.590 1.481 -1.401 1.00 1.89 C ATOM 287 O ARG A 17 -7.759 1.742 -1.667 1.00 2.35 O ATOM 288 CB ARG A 17 -4.812 3.240 -1.399 1.00 2.89 C ATOM 289 CG ARG A 17 -5.524 4.056 -2.464 1.00 3.35 C ATOM 290 CD ARG A 17 -4.553 4.914 -3.256 1.00 4.06 C ATOM 291 NE ARG A 17 -5.229 5.681 -4.301 1.00 4.71 N ATOM 292 CZ ARG A 17 -6.142 6.621 -4.064 1.00 5.51 C ATOM 293 NH1 ARG A 17 -6.454 6.958 -2.821 1.00 5.81 N ATOM 294 NH2 ARG A 17 -6.734 7.232 -5.075 1.00 6.32 N ATOM 0 H ARG A 17 -4.012 1.773 0.423 1.00 1.58 H new ATOM 0 HA ARG A 17 -6.423 3.102 -0.005 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -4.239 3.912 -0.760 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -4.098 2.572 -1.881 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -6.054 3.387 -3.141 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -6.273 4.693 -1.994 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -4.038 5.597 -2.580 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -3.792 4.278 -3.708 1.00 4.06 H new ATOM 0 HE ARG A 17 -4.986 5.484 -5.272 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -5.994 6.496 -2.037 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -7.154 7.679 -2.649 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -6.491 6.983 -6.034 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -7.434 7.952 -4.896 1.00 6.32 H new ATOM 308 N ILE A 18 -5.979 0.381 -1.824 1.00 1.49 N ATOM 309 CA ILE A 18 -6.666 -0.600 -2.649 1.00 1.87 C ATOM 310 C ILE A 18 -7.888 -1.135 -1.917 1.00 1.67 C ATOM 311 O ILE A 18 -8.946 -1.333 -2.512 1.00 2.25 O ATOM 312 CB ILE A 18 -5.739 -1.775 -3.031 1.00 2.26 C ATOM 313 CG1 ILE A 18 -4.529 -1.265 -3.823 1.00 2.76 C ATOM 314 CG2 ILE A 18 -6.499 -2.827 -3.829 1.00 3.01 C ATOM 315 CD1 ILE A 18 -4.897 -0.423 -5.027 1.00 3.38 C ATOM 0 H ILE A 18 -5.010 0.148 -1.609 1.00 1.49 H new ATOM 0 HA ILE A 18 -6.975 -0.099 -3.566 1.00 1.87 H new ATOM 0 HB ILE A 18 -5.380 -2.241 -2.113 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -3.895 -0.677 -3.160 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -3.938 -2.119 -4.155 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -5.826 -3.645 -4.087 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -7.325 -3.212 -3.230 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -6.891 -2.378 -4.742 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -3.989 -0.099 -5.536 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -5.506 -1.014 -5.712 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -5.461 0.451 -4.701 1.00 3.38 H new ATOM 327 N MET A 19 -7.729 -1.353 -0.616 1.00 1.23 N ATOM 328 CA MET A 19 -8.818 -1.856 0.209 1.00 1.79 C ATOM 329 C MET A 19 -10.032 -0.943 0.079 1.00 2.13 C ATOM 330 O MET A 19 -11.166 -1.412 -0.005 1.00 2.78 O ATOM 331 CB MET A 19 -8.370 -1.961 1.672 1.00 2.11 C ATOM 332 CG MET A 19 -9.362 -2.677 2.576 1.00 2.73 C ATOM 333 SD MET A 19 -10.848 -1.708 2.898 1.00 3.57 S ATOM 334 CE MET A 19 -11.783 -2.850 3.911 1.00 4.32 C ATOM 0 H MET A 19 -6.857 -1.189 -0.112 1.00 1.23 H new ATOM 0 HA MET A 19 -9.095 -2.853 -0.135 1.00 1.79 H new ATOM 0 HB2 MET A 19 -7.415 -2.485 1.712 1.00 2.11 H new ATOM 0 HB3 MET A 19 -8.199 -0.957 2.061 1.00 2.11 H new ATOM 0 HG2 MET A 19 -9.645 -3.624 2.117 1.00 2.73 H new ATOM 0 HG3 MET A 19 -8.877 -2.914 3.523 1.00 2.73 H new ATOM 0 HE1 MET A 19 -12.732 -2.394 4.192 1.00 4.32 H new ATOM 0 HE2 MET A 19 -11.972 -3.764 3.349 1.00 4.32 H new ATOM 0 HE3 MET A 19 -11.215 -3.088 4.810 1.00 4.32 H new ATOM 344 N ARG A 20 -9.780 0.363 0.035 1.00 2.15 N ATOM 345 CA ARG A 20 -10.845 1.350 -0.108 1.00 2.94 C ATOM 346 C ARG A 20 -10.503 2.365 -1.192 1.00 3.25 C ATOM 347 O ARG A 20 -10.495 3.575 -0.962 1.00 3.90 O ATOM 348 CB ARG A 20 -11.126 2.051 1.224 1.00 3.50 C ATOM 349 CG ARG A 20 -12.110 1.306 2.116 1.00 4.14 C ATOM 350 CD ARG A 20 -13.522 1.316 1.536 1.00 5.00 C ATOM 351 NE ARG A 20 -13.678 0.416 0.391 1.00 5.53 N ATOM 352 CZ ARG A 20 -13.738 -0.911 0.484 1.00 6.35 C ATOM 353 NH1 ARG A 20 -13.700 -1.503 1.669 1.00 6.73 N ATOM 354 NH2 ARG A 20 -13.858 -1.645 -0.612 1.00 7.07 N ATOM 0 H ARG A 20 -8.844 0.763 0.097 1.00 2.15 H new ATOM 0 HA ARG A 20 -11.751 0.824 -0.410 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -10.187 2.178 1.762 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -11.516 3.049 1.023 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -11.777 0.276 2.243 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -12.121 1.762 3.106 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -14.230 1.031 2.314 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -13.776 2.331 1.230 1.00 5.00 H new ATOM 0 HE ARG A 20 -13.745 0.833 -0.538 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -13.624 -0.942 2.517 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -13.746 -2.520 1.733 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -13.904 -1.194 -1.526 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -13.904 -2.662 -0.542 1.00 7.07 H new ATOM 368 N LEU A 21 -10.231 1.848 -2.383 1.00 3.12 N ATOM 369 CA LEU A 21 -9.896 2.672 -3.539 1.00 3.84 C ATOM 370 C LEU A 21 -11.144 3.359 -4.095 1.00 4.24 C ATOM 371 O LEU A 21 -11.379 3.379 -5.305 1.00 5.01 O ATOM 372 CB LEU A 21 -9.226 1.801 -4.611 1.00 4.12 C ATOM 373 CG LEU A 21 -9.964 0.498 -4.961 1.00 4.38 C ATOM 374 CD1 LEU A 21 -11.207 0.773 -5.793 1.00 5.02 C ATOM 375 CD2 LEU A 21 -9.037 -0.463 -5.689 1.00 4.86 C ATOM 0 H LEU A 21 -10.236 0.846 -2.576 1.00 3.12 H new ATOM 0 HA LEU A 21 -9.200 3.452 -3.231 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -9.118 2.393 -5.520 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -8.221 1.549 -4.274 1.00 4.12 H new ATOM 0 HG LEU A 21 -10.282 0.034 -4.027 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -11.706 -0.168 -6.024 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -11.886 1.415 -5.232 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -10.922 1.269 -6.721 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -9.577 -1.379 -5.928 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -8.683 0.000 -6.610 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -8.185 -0.700 -5.051 1.00 4.86 H new ATOM 387 N LEU A 22 -11.950 3.917 -3.197 1.00 4.08 N ATOM 388 CA LEU A 22 -13.181 4.596 -3.586 1.00 4.88 C ATOM 389 C LEU A 22 -14.035 3.681 -4.456 1.00 5.28 C ATOM 390 O LEU A 22 -14.815 4.135 -5.293 1.00 6.01 O ATOM 391 CB LEU A 22 -12.864 5.903 -4.317 1.00 5.46 C ATOM 392 CG LEU A 22 -12.168 6.967 -3.463 1.00 6.32 C ATOM 393 CD1 LEU A 22 -11.860 8.203 -4.293 1.00 6.78 C ATOM 394 CD2 LEU A 22 -13.028 7.331 -2.259 1.00 7.00 C ATOM 0 H LEU A 22 -11.772 3.912 -2.193 1.00 4.08 H new ATOM 0 HA LEU A 22 -13.746 4.840 -2.686 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -12.233 5.678 -5.176 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -13.793 6.320 -4.705 1.00 5.46 H new ATOM 0 HG LEU A 22 -11.226 6.555 -3.101 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -11.366 8.947 -3.668 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -11.205 7.931 -5.121 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -12.788 8.618 -4.686 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -12.518 8.088 -1.663 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -13.986 7.723 -2.601 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -13.196 6.443 -1.650 1.00 7.00 H new ATOM 406 N THR A 23 -13.875 2.382 -4.225 1.00 5.18 N ATOM 407 CA THR A 23 -14.615 1.357 -4.948 1.00 5.93 C ATOM 408 C THR A 23 -14.684 1.667 -6.442 1.00 6.53 C ATOM 409 O THR A 23 -15.669 1.348 -7.110 1.00 6.88 O ATOM 410 CB THR A 23 -16.037 1.210 -4.375 1.00 6.18 C ATOM 411 OG1 THR A 23 -15.969 1.125 -2.944 1.00 6.08 O ATOM 412 CG2 THR A 23 -16.726 -0.034 -4.922 1.00 6.65 C ATOM 0 H THR A 23 -13.227 2.011 -3.530 1.00 5.18 H new ATOM 0 HA THR A 23 -14.081 0.415 -4.821 1.00 5.93 H new ATOM 0 HB THR A 23 -16.617 2.083 -4.673 1.00 6.18 H new ATOM 0 HG1 THR A 23 -16.874 1.033 -2.578 1.00 6.08 H new ATOM 0 HG21 THR A 23 -17.728 -0.111 -4.499 1.00 6.65 H new ATOM 0 HG22 THR A 23 -16.795 0.036 -6.008 1.00 6.65 H new ATOM 0 HG23 THR A 23 -16.149 -0.918 -4.651 1.00 6.65 H new ATOM 420 N ARG A 24 -13.626 2.283 -6.965 1.00 6.98 N ATOM 421 CA ARG A 24 -13.575 2.623 -8.385 1.00 7.85 C ATOM 422 C ARG A 24 -13.555 1.358 -9.235 1.00 8.62 C ATOM 423 O ARG A 24 -13.807 1.398 -10.438 1.00 9.31 O ATOM 424 CB ARG A 24 -12.349 3.483 -8.704 1.00 8.36 C ATOM 425 CG ARG A 24 -12.364 4.846 -8.032 1.00 8.60 C ATOM 426 CD ARG A 24 -11.261 5.746 -8.572 1.00 9.15 C ATOM 427 NE ARG A 24 -11.190 7.025 -7.863 1.00 9.58 N ATOM 428 CZ ARG A 24 -12.170 7.926 -7.842 1.00 10.04 C ATOM 429 NH1 ARG A 24 -13.301 7.694 -8.489 1.00 10.14 N ATOM 430 NH2 ARG A 24 -12.016 9.063 -7.175 1.00 10.63 N ATOM 0 H ARG A 24 -12.800 2.555 -6.433 1.00 6.98 H new ATOM 0 HA ARG A 24 -14.470 3.199 -8.622 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -11.451 2.947 -8.397 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -12.285 3.621 -9.783 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -13.332 5.320 -8.190 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -12.241 4.724 -6.956 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -10.303 5.233 -8.488 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -11.432 5.930 -9.633 1.00 9.15 H new ATOM 0 HE ARG A 24 -10.334 7.240 -7.352 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -13.424 6.823 -9.006 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -14.050 8.386 -8.471 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -11.145 9.248 -6.677 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -12.768 9.752 -7.160 1.00 10.63 H new ATOM 444 N LEU A 25 -13.245 0.241 -8.594 1.00 8.76 N ATOM 445 CA LEU A 25 -13.180 -1.046 -9.270 1.00 9.72 C ATOM 446 C LEU A 25 -13.008 -2.168 -8.251 1.00 10.28 C ATOM 447 O LEU A 25 -12.827 -3.330 -8.664 1.00 10.67 O ATOM 448 CB LEU A 25 -12.031 -1.051 -10.286 1.00 10.09 C ATOM 449 CG LEU A 25 -10.679 -0.552 -9.757 1.00 10.22 C ATOM 450 CD1 LEU A 25 -10.139 -1.481 -8.679 1.00 10.59 C ATOM 451 CD2 LEU A 25 -9.680 -0.418 -10.898 1.00 10.43 C ATOM 452 OXT LEU A 25 -13.060 -1.866 -7.039 1.00 10.54 O ATOM 0 H LEU A 25 -13.033 0.201 -7.597 1.00 8.76 H new ATOM 0 HA LEU A 25 -14.114 -1.212 -9.807 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -11.903 -2.067 -10.658 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -12.319 -0.434 -11.137 1.00 10.09 H new ATOM 0 HG LEU A 25 -10.830 0.430 -9.310 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -9.181 -1.105 -8.321 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -10.844 -1.524 -7.849 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -10.005 -2.480 -9.094 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -8.726 -0.063 -10.507 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -9.539 -1.388 -11.374 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -10.059 0.294 -11.631 1.00 10.43 H new TER 464 LEU A 25