USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=8 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 X(o=0,f=-0.11) USER MOD Single : A 1 HIS N :NH3+ 179:sc= 0 (180deg=-3.78e-05) USER MOD Single : A 4 LYS NZ :NH3+ 163:sc= -0.0621 (180deg=-0.394) USER MOD Single : A 5 LYS NZ :NH3+ -161:sc= -0.027 (180deg=-0.288) USER MOD Single : A 9 LYS NZ :NH3+ -163:sc= -0.0322 (180deg=-0.387) USER MOD Single : A 14 LYS NZ :NH3+ 155:sc= -0.025 (180deg=-0.38) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.0741 F(o=-1.4!,f=-0.074) USER MOD Single : A 19 MET CE :methyl 164:sc= 0 (180deg=-0.198) USER MOD Single : A 23 THR OG1 : rot 29:sc= 0.354 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -16.065 6.687 -0.752 1.00 5.53 N ATOM 2 CA HIS A 1 -16.633 6.148 -2.024 1.00 4.99 C ATOM 3 C HIS A 1 -15.763 5.005 -2.558 1.00 4.12 C ATOM 4 O HIS A 1 -15.367 5.006 -3.706 1.00 4.17 O ATOM 5 CB HIS A 1 -16.722 7.264 -3.106 1.00 5.51 C ATOM 6 CG HIS A 1 -17.960 8.144 -2.899 1.00 6.27 C ATOM 7 ND1 HIS A 1 -19.205 7.702 -2.906 1.00 6.69 N ATOM 8 CD2 HIS A 1 -18.052 9.517 -2.687 1.00 7.01 C ATOM 9 CE1 HIS A 1 -20.043 8.682 -2.716 1.00 7.57 C ATOM 10 NE2 HIS A 1 -19.338 9.771 -2.586 1.00 7.76 N ATOM 0 H1 HIS A 1 -16.657 7.472 -0.413 1.00 5.53 H new ATOM 0 H2 HIS A 1 -16.044 5.934 -0.035 1.00 5.53 H new ATOM 0 H3 HIS A 1 -15.098 7.031 -0.922 1.00 5.53 H new ATOM 0 HA HIS A 1 -17.634 5.775 -1.808 1.00 4.99 H new ATOM 0 HB2 HIS A 1 -15.824 7.881 -3.069 1.00 5.51 H new ATOM 0 HB3 HIS A 1 -16.757 6.811 -4.097 1.00 5.51 H new ATOM 0 HD2 HIS A 1 -17.239 10.224 -2.620 1.00 7.01 H new ATOM 0 HE1 HIS A 1 -21.120 8.606 -2.674 1.00 7.57 H new ATOM 0 HE2 HIS A 1 -19.732 10.698 -2.427 1.00 7.76 H new ATOM 21 N VAL A 2 -15.495 4.066 -1.687 1.00 3.82 N ATOM 22 CA VAL A 2 -14.672 2.882 -2.048 1.00 3.44 C ATOM 23 C VAL A 2 -14.722 1.924 -0.853 1.00 2.76 C ATOM 24 O VAL A 2 -14.747 2.374 0.282 1.00 3.10 O ATOM 25 CB VAL A 2 -13.210 3.324 -2.354 1.00 4.15 C ATOM 26 CG1 VAL A 2 -12.550 4.010 -1.149 1.00 4.74 C ATOM 27 CG2 VAL A 2 -12.380 2.099 -2.785 1.00 4.86 C ATOM 0 H VAL A 2 -15.821 4.075 -0.721 1.00 3.82 H new ATOM 0 HA VAL A 2 -15.053 2.389 -2.942 1.00 3.44 H new ATOM 0 HB VAL A 2 -13.244 4.053 -3.163 1.00 4.15 H new ATOM 0 HG11 VAL A 2 -11.532 4.301 -1.408 1.00 4.74 H new ATOM 0 HG12 VAL A 2 -13.122 4.897 -0.876 1.00 4.74 H new ATOM 0 HG13 VAL A 2 -12.526 3.320 -0.306 1.00 4.74 H new ATOM 0 HG21 VAL A 2 -11.357 2.409 -2.999 1.00 4.86 H new ATOM 0 HG22 VAL A 2 -12.375 1.362 -1.982 1.00 4.86 H new ATOM 0 HG23 VAL A 2 -12.820 1.658 -3.679 1.00 4.86 H new ATOM 37 N ASP A 3 -14.740 0.644 -1.142 1.00 2.27 N ATOM 38 CA ASP A 3 -14.793 -0.366 -0.049 1.00 1.90 C ATOM 39 C ASP A 3 -13.589 -0.180 0.862 1.00 1.72 C ATOM 40 O ASP A 3 -12.474 -0.029 0.402 1.00 2.29 O ATOM 41 CB ASP A 3 -14.802 -1.784 -0.660 1.00 2.10 C ATOM 42 CG ASP A 3 -14.731 -2.846 0.450 1.00 2.84 C ATOM 43 OD1 ASP A 3 -13.715 -3.517 0.528 1.00 3.54 O ATOM 44 OD2 ASP A 3 -15.706 -2.927 1.178 1.00 3.23 O ATOM 0 H ASP A 3 -14.720 0.260 -2.087 1.00 2.27 H new ATOM 0 HA ASP A 3 -15.702 -0.236 0.538 1.00 1.90 H new ATOM 0 HB2 ASP A 3 -15.707 -1.926 -1.251 1.00 2.10 H new ATOM 0 HB3 ASP A 3 -13.956 -1.900 -1.338 1.00 2.10 H new ATOM 49 N LYS A 4 -13.856 -0.199 2.139 1.00 1.46 N ATOM 50 CA LYS A 4 -12.774 -0.021 3.138 1.00 1.44 C ATOM 51 C LYS A 4 -11.626 -1.006 2.931 1.00 1.36 C ATOM 52 O LYS A 4 -10.478 -0.620 3.006 1.00 2.00 O ATOM 53 CB LYS A 4 -13.374 -0.162 4.567 1.00 1.72 C ATOM 54 CG LYS A 4 -14.195 -1.451 4.751 1.00 2.36 C ATOM 55 CD LYS A 4 -14.715 -1.513 6.203 1.00 2.90 C ATOM 56 CE LYS A 4 -15.544 -2.788 6.420 1.00 3.64 C ATOM 57 NZ LYS A 4 -14.738 -4.008 6.111 1.00 4.33 N ATOM 0 H LYS A 4 -14.787 -0.332 2.533 1.00 1.46 H new ATOM 0 HA LYS A 4 -12.351 0.976 3.011 1.00 1.44 H new ATOM 0 HB2 LYS A 4 -12.565 -0.146 5.298 1.00 1.72 H new ATOM 0 HB3 LYS A 4 -14.009 0.699 4.775 1.00 1.72 H new ATOM 0 HG2 LYS A 4 -15.030 -1.468 4.051 1.00 2.36 H new ATOM 0 HG3 LYS A 4 -13.579 -2.324 4.534 1.00 2.36 H new ATOM 0 HD2 LYS A 4 -13.875 -1.495 6.898 1.00 2.90 H new ATOM 0 HD3 LYS A 4 -15.324 -0.635 6.416 1.00 2.90 H new ATOM 0 HE2 LYS A 4 -15.892 -2.829 7.452 1.00 3.64 H new ATOM 0 HE3 LYS A 4 -16.430 -2.763 5.786 1.00 3.64 H new ATOM 0 HZ1 LYS A 4 -15.198 -4.843 6.528 1.00 4.33 H new ATOM 0 HZ2 LYS A 4 -14.671 -4.128 5.080 1.00 4.33 H new ATOM 0 HZ3 LYS A 4 -13.783 -3.904 6.510 1.00 4.33 H new ATOM 71 N LYS A 5 -11.947 -2.247 2.650 1.00 1.08 N ATOM 72 CA LYS A 5 -10.859 -3.246 2.450 1.00 0.94 C ATOM 73 C LYS A 5 -10.178 -2.983 1.109 1.00 0.79 C ATOM 74 O LYS A 5 -8.966 -3.032 1.031 1.00 0.89 O ATOM 75 CB LYS A 5 -11.467 -4.669 2.496 1.00 1.10 C ATOM 76 CG LYS A 5 -10.387 -5.769 2.495 1.00 1.34 C ATOM 77 CD LYS A 5 -9.373 -5.527 3.635 1.00 1.57 C ATOM 78 CE LYS A 5 -8.474 -6.752 3.834 1.00 1.64 C ATOM 79 NZ LYS A 5 -9.265 -7.907 4.388 1.00 2.56 N ATOM 0 H LYS A 5 -12.898 -2.603 2.553 1.00 1.08 H new ATOM 0 HA LYS A 5 -10.112 -3.161 3.239 1.00 0.94 H new ATOM 0 HB2 LYS A 5 -12.083 -4.769 3.389 1.00 1.10 H new ATOM 0 HB3 LYS A 5 -12.125 -4.808 1.638 1.00 1.10 H new ATOM 0 HG2 LYS A 5 -10.854 -6.746 2.616 1.00 1.34 H new ATOM 0 HG3 LYS A 5 -9.870 -5.779 1.536 1.00 1.34 H new ATOM 0 HD2 LYS A 5 -8.761 -4.655 3.404 1.00 1.57 H new ATOM 0 HD3 LYS A 5 -9.905 -5.307 4.560 1.00 1.57 H new ATOM 0 HE2 LYS A 5 -8.022 -7.036 2.884 1.00 1.64 H new ATOM 0 HE3 LYS A 5 -7.658 -6.504 4.513 1.00 1.64 H new ATOM 0 HZ1 LYS A 5 -8.616 -8.600 4.813 1.00 2.56 H new ATOM 0 HZ2 LYS A 5 -9.924 -7.560 5.114 1.00 2.56 H new ATOM 0 HZ3 LYS A 5 -9.802 -8.360 3.621 1.00 2.56 H new ATOM 93 N VAL A 6 -10.958 -2.724 0.091 1.00 0.81 N ATOM 94 CA VAL A 6 -10.382 -2.442 -1.261 1.00 0.78 C ATOM 95 C VAL A 6 -9.442 -1.230 -1.181 1.00 0.60 C ATOM 96 O VAL A 6 -8.366 -1.258 -1.749 1.00 0.58 O ATOM 97 CB VAL A 6 -11.522 -2.151 -2.269 1.00 1.03 C ATOM 98 CG1 VAL A 6 -10.942 -1.695 -3.629 1.00 1.13 C ATOM 99 CG2 VAL A 6 -12.345 -3.432 -2.504 1.00 1.24 C ATOM 0 H VAL A 6 -11.977 -2.695 0.138 1.00 0.81 H new ATOM 0 HA VAL A 6 -9.820 -3.313 -1.598 1.00 0.78 H new ATOM 0 HB VAL A 6 -12.150 -1.362 -1.854 1.00 1.03 H new ATOM 0 HG11 VAL A 6 -11.758 -1.495 -4.324 1.00 1.13 H new ATOM 0 HG12 VAL A 6 -10.355 -0.788 -3.488 1.00 1.13 H new ATOM 0 HG13 VAL A 6 -10.304 -2.481 -4.034 1.00 1.13 H new ATOM 0 HG21 VAL A 6 -13.146 -3.225 -3.213 1.00 1.24 H new ATOM 0 HG22 VAL A 6 -11.698 -4.212 -2.905 1.00 1.24 H new ATOM 0 HG23 VAL A 6 -12.774 -3.767 -1.560 1.00 1.24 H new ATOM 109 N ALA A 7 -9.879 -0.202 -0.495 1.00 0.57 N ATOM 110 CA ALA A 7 -9.056 1.031 -0.343 1.00 0.47 C ATOM 111 C ALA A 7 -7.748 0.692 0.373 1.00 0.34 C ATOM 112 O ALA A 7 -6.686 1.154 -0.020 1.00 0.31 O ATOM 113 CB ALA A 7 -9.855 2.066 0.452 1.00 0.59 C ATOM 0 H ALA A 7 -10.785 -0.168 -0.028 1.00 0.57 H new ATOM 0 HA ALA A 7 -8.814 1.443 -1.323 1.00 0.47 H new ATOM 0 HB1 ALA A 7 -9.261 2.973 0.569 1.00 0.59 H new ATOM 0 HB2 ALA A 7 -10.776 2.302 -0.081 1.00 0.59 H new ATOM 0 HB3 ALA A 7 -10.097 1.662 1.435 1.00 0.59 H new ATOM 119 N ASP A 8 -7.857 -0.098 1.413 1.00 0.37 N ATOM 120 CA ASP A 8 -6.650 -0.508 2.182 1.00 0.35 C ATOM 121 C ASP A 8 -5.750 -1.356 1.303 1.00 0.27 C ATOM 122 O ASP A 8 -4.546 -1.175 1.302 1.00 0.29 O ATOM 123 CB ASP A 8 -7.058 -1.323 3.428 1.00 0.50 C ATOM 124 CG ASP A 8 -7.710 -0.440 4.512 1.00 0.76 C ATOM 125 OD1 ASP A 8 -7.729 0.774 4.353 1.00 1.31 O ATOM 126 OD2 ASP A 8 -8.167 -1.041 5.476 1.00 1.20 O ATOM 0 H ASP A 8 -8.738 -0.477 1.761 1.00 0.37 H new ATOM 0 HA ASP A 8 -6.118 0.388 2.501 1.00 0.35 H new ATOM 0 HB2 ASP A 8 -7.754 -2.109 3.134 1.00 0.50 H new ATOM 0 HB3 ASP A 8 -6.178 -1.815 3.843 1.00 0.50 H new ATOM 131 N LYS A 9 -6.360 -2.255 0.567 1.00 0.31 N ATOM 132 CA LYS A 9 -5.627 -3.172 -0.354 1.00 0.38 C ATOM 133 C LYS A 9 -5.039 -2.413 -1.566 1.00 0.38 C ATOM 134 O LYS A 9 -4.723 -3.016 -2.577 1.00 0.59 O ATOM 135 CB LYS A 9 -6.612 -4.269 -0.829 1.00 0.57 C ATOM 136 CG LYS A 9 -5.881 -5.516 -1.394 1.00 1.33 C ATOM 137 CD LYS A 9 -5.272 -6.345 -0.246 1.00 1.80 C ATOM 138 CE LYS A 9 -4.565 -7.589 -0.787 1.00 2.26 C ATOM 139 NZ LYS A 9 -5.597 -8.497 -1.377 1.00 2.79 N ATOM 0 H LYS A 9 -7.371 -2.392 0.570 1.00 0.31 H new ATOM 0 HA LYS A 9 -4.787 -3.619 0.178 1.00 0.38 H new ATOM 0 HB2 LYS A 9 -7.246 -4.570 0.005 1.00 0.57 H new ATOM 0 HB3 LYS A 9 -7.268 -3.857 -1.596 1.00 0.57 H new ATOM 0 HG2 LYS A 9 -6.580 -6.129 -1.963 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -5.096 -5.205 -2.083 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -4.564 -5.734 0.314 1.00 1.80 H new ATOM 0 HD3 LYS A 9 -6.057 -6.641 0.450 1.00 1.80 H new ATOM 0 HE2 LYS A 9 -3.829 -7.310 -1.541 1.00 2.26 H new ATOM 0 HE3 LYS A 9 -4.025 -8.097 0.012 1.00 2.26 H new ATOM 0 HZ1 LYS A 9 -5.198 -9.451 -1.487 1.00 2.79 H new ATOM 0 HZ2 LYS A 9 -6.424 -8.538 -0.748 1.00 2.79 H new ATOM 0 HZ3 LYS A 9 -5.887 -8.134 -2.307 1.00 2.79 H new ATOM 153 N VAL A 10 -4.905 -1.118 -1.433 1.00 0.31 N ATOM 154 CA VAL A 10 -4.347 -0.274 -2.518 1.00 0.38 C ATOM 155 C VAL A 10 -3.484 0.830 -1.907 1.00 0.38 C ATOM 156 O VAL A 10 -2.356 1.021 -2.322 1.00 0.51 O ATOM 157 CB VAL A 10 -5.484 0.369 -3.354 1.00 0.44 C ATOM 158 CG1 VAL A 10 -4.895 1.375 -4.373 1.00 0.66 C ATOM 159 CG2 VAL A 10 -6.248 -0.708 -4.134 1.00 0.57 C ATOM 0 H VAL A 10 -5.168 -0.603 -0.593 1.00 0.31 H new ATOM 0 HA VAL A 10 -3.744 -0.903 -3.173 1.00 0.38 H new ATOM 0 HB VAL A 10 -6.158 0.881 -2.667 1.00 0.44 H new ATOM 0 HG11 VAL A 10 -5.703 1.820 -4.954 1.00 0.66 H new ATOM 0 HG12 VAL A 10 -4.357 2.159 -3.841 1.00 0.66 H new ATOM 0 HG13 VAL A 10 -4.210 0.855 -5.043 1.00 0.66 H new ATOM 0 HG21 VAL A 10 -7.043 -0.241 -4.716 1.00 0.57 H new ATOM 0 HG22 VAL A 10 -5.563 -1.226 -4.805 1.00 0.57 H new ATOM 0 HG23 VAL A 10 -6.682 -1.424 -3.436 1.00 0.57 H new ATOM 169 N LEU A 11 -4.032 1.531 -0.946 1.00 0.32 N ATOM 170 CA LEU A 11 -3.261 2.627 -0.307 1.00 0.40 C ATOM 171 C LEU A 11 -2.194 2.113 0.653 1.00 0.42 C ATOM 172 O LEU A 11 -1.020 2.176 0.331 1.00 0.51 O ATOM 173 CB LEU A 11 -4.255 3.554 0.446 1.00 0.45 C ATOM 174 CG LEU A 11 -3.530 4.707 1.189 1.00 0.56 C ATOM 175 CD1 LEU A 11 -2.806 5.621 0.192 1.00 0.66 C ATOM 176 CD2 LEU A 11 -4.551 5.529 1.985 1.00 0.65 C ATOM 0 H LEU A 11 -4.974 1.389 -0.582 1.00 0.32 H new ATOM 0 HA LEU A 11 -2.736 3.175 -1.089 1.00 0.40 H new ATOM 0 HB2 LEU A 11 -4.968 3.973 -0.264 1.00 0.45 H new ATOM 0 HB3 LEU A 11 -4.827 2.965 1.163 1.00 0.45 H new ATOM 0 HG LEU A 11 -2.794 4.275 1.867 1.00 0.56 H new ATOM 0 HD11 LEU A 11 -2.304 6.423 0.732 1.00 0.66 H new ATOM 0 HD12 LEU A 11 -2.069 5.041 -0.364 1.00 0.66 H new ATOM 0 HD13 LEU A 11 -3.530 6.049 -0.502 1.00 0.66 H new ATOM 0 HD21 LEU A 11 -4.040 6.338 2.506 1.00 0.65 H new ATOM 0 HD22 LEU A 11 -5.292 5.947 1.304 1.00 0.65 H new ATOM 0 HD23 LEU A 11 -5.048 4.887 2.712 1.00 0.65 H new ATOM 188 N LEU A 12 -2.604 1.614 1.795 1.00 0.41 N ATOM 189 CA LEU A 12 -1.606 1.108 2.777 1.00 0.48 C ATOM 190 C LEU A 12 -0.998 -0.216 2.348 1.00 0.50 C ATOM 191 O LEU A 12 0.154 -0.471 2.648 1.00 0.60 O ATOM 192 CB LEU A 12 -2.283 1.010 4.186 1.00 0.57 C ATOM 193 CG LEU A 12 -3.584 0.181 4.272 1.00 0.94 C ATOM 194 CD1 LEU A 12 -3.283 -1.315 4.433 1.00 1.57 C ATOM 195 CD2 LEU A 12 -4.407 0.664 5.476 1.00 1.60 C ATOM 0 H LEU A 12 -3.579 1.537 2.084 1.00 0.41 H new ATOM 0 HA LEU A 12 -0.775 1.811 2.827 1.00 0.48 H new ATOM 0 HB2 LEU A 12 -1.561 0.584 4.882 1.00 0.57 H new ATOM 0 HB3 LEU A 12 -2.500 2.021 4.531 1.00 0.57 H new ATOM 0 HG LEU A 12 -4.143 0.319 3.346 1.00 0.94 H new ATOM 0 HD11 LEU A 12 -4.219 -1.870 4.490 1.00 1.57 H new ATOM 0 HD12 LEU A 12 -2.706 -1.664 3.577 1.00 1.57 H new ATOM 0 HD13 LEU A 12 -2.710 -1.475 5.346 1.00 1.57 H new ATOM 0 HD21 LEU A 12 -5.327 0.084 5.544 1.00 1.60 H new ATOM 0 HD22 LEU A 12 -3.827 0.533 6.389 1.00 1.60 H new ATOM 0 HD23 LEU A 12 -4.651 1.719 5.350 1.00 1.60 H new ATOM 207 N LEU A 13 -1.755 -1.029 1.656 1.00 0.46 N ATOM 208 CA LEU A 13 -1.223 -2.344 1.195 1.00 0.56 C ATOM 209 C LEU A 13 -0.043 -2.127 0.248 1.00 0.72 C ATOM 210 O LEU A 13 1.000 -2.736 0.403 1.00 1.31 O ATOM 211 CB LEU A 13 -2.359 -3.094 0.499 1.00 0.57 C ATOM 212 CG LEU A 13 -2.303 -4.618 0.630 1.00 0.58 C ATOM 213 CD1 LEU A 13 -1.144 -5.247 -0.114 1.00 1.04 C ATOM 214 CD2 LEU A 13 -2.283 -5.023 2.124 1.00 0.98 C ATOM 0 H LEU A 13 -2.721 -0.837 1.390 1.00 0.46 H new ATOM 0 HA LEU A 13 -0.862 -2.932 2.039 1.00 0.56 H new ATOM 0 HB2 LEU A 13 -3.308 -2.744 0.905 1.00 0.57 H new ATOM 0 HB3 LEU A 13 -2.351 -2.835 -0.560 1.00 0.57 H new ATOM 0 HG LEU A 13 -3.206 -5.006 0.158 1.00 0.58 H new ATOM 0 HD11 LEU A 13 -1.167 -6.328 0.023 1.00 1.04 H new ATOM 0 HD12 LEU A 13 -1.224 -5.014 -1.176 1.00 1.04 H new ATOM 0 HD13 LEU A 13 -0.205 -4.852 0.274 1.00 1.04 H new ATOM 0 HD21 LEU A 13 -2.243 -6.109 2.206 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -1.407 -4.590 2.607 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -3.185 -4.655 2.613 1.00 0.98 H new ATOM 226 N LYS A 14 -0.225 -1.254 -0.712 1.00 0.52 N ATOM 227 CA LYS A 14 0.867 -0.969 -1.686 1.00 0.60 C ATOM 228 C LYS A 14 1.897 -0.081 -0.987 1.00 0.63 C ATOM 229 O LYS A 14 3.052 -0.064 -1.365 1.00 0.81 O ATOM 230 CB LYS A 14 0.264 -0.272 -2.916 1.00 0.64 C ATOM 231 CG LYS A 14 1.322 -0.059 -4.018 1.00 1.24 C ATOM 232 CD LYS A 14 0.644 0.375 -5.333 1.00 1.72 C ATOM 233 CE LYS A 14 -0.147 1.683 -5.171 1.00 1.89 C ATOM 234 NZ LYS A 14 0.769 2.786 -4.761 1.00 2.51 N ATOM 0 H LYS A 14 -1.085 -0.727 -0.861 1.00 0.52 H new ATOM 0 HA LYS A 14 1.356 -1.883 -2.022 1.00 0.60 H new ATOM 0 HB2 LYS A 14 -0.557 -0.871 -3.309 1.00 0.64 H new ATOM 0 HB3 LYS A 14 -0.156 0.690 -2.622 1.00 0.64 H new ATOM 0 HG2 LYS A 14 2.038 0.700 -3.702 1.00 1.24 H new ATOM 0 HG3 LYS A 14 1.883 -0.980 -4.177 1.00 1.24 H new ATOM 0 HD2 LYS A 14 1.402 0.503 -6.106 1.00 1.72 H new ATOM 0 HD3 LYS A 14 -0.027 -0.414 -5.672 1.00 1.72 H new ATOM 0 HE2 LYS A 14 -0.640 1.938 -6.109 1.00 1.89 H new ATOM 0 HE3 LYS A 14 -0.931 1.554 -4.424 1.00 1.89 H new ATOM 0 HZ1 LYS A 14 0.366 3.699 -5.053 1.00 2.51 H new ATOM 0 HZ2 LYS A 14 0.886 2.774 -3.728 1.00 2.51 H new ATOM 0 HZ3 LYS A 14 1.695 2.655 -5.216 1.00 2.51 H new ATOM 248 N GLN A 15 1.457 0.641 0.017 1.00 0.57 N ATOM 249 CA GLN A 15 2.371 1.533 0.784 1.00 0.63 C ATOM 250 C GLN A 15 3.507 0.660 1.321 1.00 0.54 C ATOM 251 O GLN A 15 4.634 1.095 1.360 1.00 0.50 O ATOM 252 CB GLN A 15 1.621 2.178 1.959 1.00 0.74 C ATOM 253 CG GLN A 15 2.324 3.453 2.456 1.00 0.89 C ATOM 254 CD GLN A 15 2.063 4.649 1.542 1.00 0.95 C ATOM 255 OE1 GLN A 15 1.134 4.580 0.627 1.00 1.36 O flip ATOM 256 NE2 GLN A 15 2.709 5.669 1.661 1.00 1.00 N flip ATOM 0 H GLN A 15 0.489 0.647 0.338 1.00 0.57 H new ATOM 0 HA GLN A 15 2.753 2.329 0.145 1.00 0.63 H new ATOM 0 HB2 GLN A 15 0.604 2.420 1.651 1.00 0.74 H new ATOM 0 HB3 GLN A 15 1.545 1.463 2.778 1.00 0.74 H new ATOM 0 HG2 GLN A 15 1.980 3.686 3.464 1.00 0.89 H new ATOM 0 HG3 GLN A 15 3.397 3.273 2.519 1.00 0.89 H new ATOM 0 HE21 GLN A 15 3.437 5.732 2.373 1.00 1.00 H new ATOM 0 HE22 GLN A 15 2.524 6.464 1.049 1.00 1.00 H new ATOM 265 N LEU A 16 3.174 -0.543 1.725 1.00 0.56 N ATOM 266 CA LEU A 16 4.190 -1.490 2.262 1.00 0.54 C ATOM 267 C LEU A 16 5.228 -1.755 1.165 1.00 0.43 C ATOM 268 O LEU A 16 6.421 -1.762 1.415 1.00 0.46 O ATOM 269 CB LEU A 16 3.507 -2.814 2.669 1.00 0.64 C ATOM 270 CG LEU A 16 2.357 -2.612 3.684 1.00 0.91 C ATOM 271 CD1 LEU A 16 1.704 -3.968 3.986 1.00 1.35 C ATOM 272 CD2 LEU A 16 2.870 -1.980 4.992 1.00 1.28 C ATOM 0 H LEU A 16 2.223 -0.910 1.703 1.00 0.56 H new ATOM 0 HA LEU A 16 4.674 -1.064 3.141 1.00 0.54 H new ATOM 0 HB2 LEU A 16 3.116 -3.304 1.777 1.00 0.64 H new ATOM 0 HB3 LEU A 16 4.252 -3.483 3.100 1.00 0.64 H new ATOM 0 HG LEU A 16 1.625 -1.933 3.246 1.00 0.91 H new ATOM 0 HD11 LEU A 16 0.893 -3.830 4.701 1.00 1.35 H new ATOM 0 HD12 LEU A 16 1.307 -4.394 3.065 1.00 1.35 H new ATOM 0 HD13 LEU A 16 2.448 -4.644 4.407 1.00 1.35 H new ATOM 0 HD21 LEU A 16 2.038 -1.851 5.684 1.00 1.28 H new ATOM 0 HD22 LEU A 16 3.619 -2.632 5.442 1.00 1.28 H new ATOM 0 HD23 LEU A 16 3.316 -1.009 4.776 1.00 1.28 H new ATOM 284 N ARG A 17 4.731 -1.967 -0.031 1.00 0.43 N ATOM 285 CA ARG A 17 5.631 -2.232 -1.197 1.00 0.45 C ATOM 286 C ARG A 17 6.523 -0.995 -1.380 1.00 0.36 C ATOM 287 O ARG A 17 7.716 -1.109 -1.600 1.00 0.36 O ATOM 288 CB ARG A 17 4.798 -2.459 -2.473 1.00 0.68 C ATOM 289 CG ARG A 17 3.914 -3.722 -2.400 1.00 1.16 C ATOM 290 CD ARG A 17 4.758 -5.009 -2.488 1.00 1.67 C ATOM 291 NE ARG A 17 5.490 -5.057 -3.800 1.00 2.32 N ATOM 292 CZ ARG A 17 6.257 -6.070 -4.157 1.00 3.04 C ATOM 293 NH1 ARG A 17 6.320 -7.130 -3.396 1.00 3.36 N ATOM 294 NH2 ARG A 17 6.935 -6.002 -5.274 1.00 3.96 N ATOM 0 H ARG A 17 3.735 -1.968 -0.250 1.00 0.43 H new ATOM 0 HA ARG A 17 6.231 -3.124 -1.017 1.00 0.45 H new ATOM 0 HB2 ARG A 17 4.165 -1.589 -2.646 1.00 0.68 H new ATOM 0 HB3 ARG A 17 5.469 -2.541 -3.328 1.00 0.68 H new ATOM 0 HG2 ARG A 17 3.350 -3.719 -1.467 1.00 1.16 H new ATOM 0 HG3 ARG A 17 3.187 -3.706 -3.212 1.00 1.16 H new ATOM 0 HD2 ARG A 17 5.470 -5.043 -1.664 1.00 1.67 H new ATOM 0 HD3 ARG A 17 4.114 -5.883 -2.390 1.00 1.67 H new ATOM 0 HE ARG A 17 5.389 -4.272 -4.443 1.00 2.32 H new ATOM 0 HH11 ARG A 17 5.779 -7.171 -2.533 1.00 3.36 H new ATOM 0 HH12 ARG A 17 6.911 -7.917 -3.665 1.00 3.36 H new ATOM 0 HH21 ARG A 17 6.868 -5.171 -5.861 1.00 3.96 H new ATOM 0 HH22 ARG A 17 7.530 -6.780 -5.557 1.00 3.96 H new ATOM 308 N ILE A 18 5.891 0.151 -1.288 1.00 0.37 N ATOM 309 CA ILE A 18 6.610 1.453 -1.431 1.00 0.38 C ATOM 310 C ILE A 18 7.688 1.552 -0.348 1.00 0.28 C ATOM 311 O ILE A 18 8.826 1.844 -0.646 1.00 0.32 O ATOM 312 CB ILE A 18 5.600 2.623 -1.289 1.00 0.52 C ATOM 313 CG1 ILE A 18 4.598 2.575 -2.468 1.00 0.66 C ATOM 314 CG2 ILE A 18 6.352 3.971 -1.288 1.00 0.60 C ATOM 315 CD1 ILE A 18 3.497 3.644 -2.325 1.00 0.83 C ATOM 0 H ILE A 18 4.889 0.238 -1.117 1.00 0.37 H new ATOM 0 HA ILE A 18 7.080 1.511 -2.413 1.00 0.38 H new ATOM 0 HB ILE A 18 5.058 2.525 -0.348 1.00 0.52 H new ATOM 0 HG12 ILE A 18 5.132 2.726 -3.406 1.00 0.66 H new ATOM 0 HG13 ILE A 18 4.141 1.587 -2.517 1.00 0.66 H new ATOM 0 HG21 ILE A 18 5.636 4.787 -1.188 1.00 0.60 H new ATOM 0 HG22 ILE A 18 7.051 3.997 -0.452 1.00 0.60 H new ATOM 0 HG23 ILE A 18 6.901 4.082 -2.223 1.00 0.60 H new ATOM 0 HD11 ILE A 18 2.814 3.578 -3.172 1.00 0.83 H new ATOM 0 HD12 ILE A 18 2.946 3.477 -1.400 1.00 0.83 H new ATOM 0 HD13 ILE A 18 3.952 4.634 -2.302 1.00 0.83 H new ATOM 327 N MET A 19 7.311 1.310 0.881 1.00 0.29 N ATOM 328 CA MET A 19 8.275 1.368 2.016 1.00 0.37 C ATOM 329 C MET A 19 9.449 0.440 1.722 1.00 0.36 C ATOM 330 O MET A 19 10.588 0.829 1.871 1.00 0.46 O ATOM 331 CB MET A 19 7.583 0.929 3.325 1.00 0.57 C ATOM 332 CG MET A 19 6.512 1.936 3.764 1.00 1.08 C ATOM 333 SD MET A 19 7.119 3.618 4.030 1.00 2.26 S ATOM 334 CE MET A 19 5.586 4.421 4.554 1.00 2.74 C ATOM 0 H MET A 19 6.356 1.070 1.149 1.00 0.29 H new ATOM 0 HA MET A 19 8.632 2.391 2.133 1.00 0.37 H new ATOM 0 HB2 MET A 19 7.126 -0.051 3.185 1.00 0.57 H new ATOM 0 HB3 MET A 19 8.328 0.823 4.113 1.00 0.57 H new ATOM 0 HG2 MET A 19 5.727 1.963 3.008 1.00 1.08 H new ATOM 0 HG3 MET A 19 6.054 1.580 4.687 1.00 1.08 H new ATOM 0 HE1 MET A 19 5.818 5.375 5.027 1.00 2.74 H new ATOM 0 HE2 MET A 19 4.949 4.592 3.686 1.00 2.74 H new ATOM 0 HE3 MET A 19 5.065 3.781 5.266 1.00 2.74 H new ATOM 344 N ARG A 20 9.143 -0.767 1.315 1.00 0.38 N ATOM 345 CA ARG A 20 10.208 -1.759 0.988 1.00 0.56 C ATOM 346 C ARG A 20 11.090 -1.230 -0.143 1.00 0.59 C ATOM 347 O ARG A 20 12.285 -1.434 -0.128 1.00 0.78 O ATOM 348 CB ARG A 20 9.563 -3.085 0.557 1.00 0.66 C ATOM 349 CG ARG A 20 8.881 -3.777 1.754 1.00 1.10 C ATOM 350 CD ARG A 20 8.086 -5.009 1.288 1.00 1.64 C ATOM 351 NE ARG A 20 8.982 -5.954 0.543 1.00 2.22 N ATOM 352 CZ ARG A 20 8.535 -7.063 -0.007 1.00 2.98 C ATOM 353 NH1 ARG A 20 7.270 -7.371 0.092 1.00 3.39 N ATOM 354 NH2 ARG A 20 9.377 -7.841 -0.640 1.00 3.85 N ATOM 0 H ARG A 20 8.190 -1.109 1.195 1.00 0.38 H new ATOM 0 HA ARG A 20 10.823 -1.922 1.873 1.00 0.56 H new ATOM 0 HB2 ARG A 20 8.830 -2.900 -0.228 1.00 0.66 H new ATOM 0 HB3 ARG A 20 10.322 -3.743 0.135 1.00 0.66 H new ATOM 0 HG2 ARG A 20 9.633 -4.078 2.484 1.00 1.10 H new ATOM 0 HG3 ARG A 20 8.214 -3.075 2.255 1.00 1.10 H new ATOM 0 HD2 ARG A 20 7.648 -5.515 2.148 1.00 1.64 H new ATOM 0 HD3 ARG A 20 7.261 -4.697 0.647 1.00 1.64 H new ATOM 0 HE ARG A 20 9.973 -5.729 0.460 1.00 2.22 H new ATOM 0 HH11 ARG A 20 6.632 -6.753 0.594 1.00 3.39 H new ATOM 0 HH12 ARG A 20 6.919 -8.230 -0.333 1.00 3.39 H new ATOM 0 HH21 ARG A 20 10.362 -7.584 -0.701 1.00 3.85 H new ATOM 0 HH22 ARG A 20 9.048 -8.704 -1.072 1.00 3.85 H new ATOM 368 N LEU A 21 10.468 -0.580 -1.095 1.00 0.49 N ATOM 369 CA LEU A 21 11.208 -0.004 -2.257 1.00 0.64 C ATOM 370 C LEU A 21 12.142 1.112 -1.774 1.00 0.72 C ATOM 371 O LEU A 21 13.242 1.268 -2.275 1.00 0.93 O ATOM 372 CB LEU A 21 10.178 0.549 -3.266 1.00 0.66 C ATOM 373 CG LEU A 21 10.835 1.243 -4.486 1.00 1.10 C ATOM 374 CD1 LEU A 21 11.617 0.234 -5.335 1.00 1.78 C ATOM 375 CD2 LEU A 21 9.748 1.905 -5.349 1.00 1.90 C ATOM 0 H LEU A 21 9.460 -0.422 -1.115 1.00 0.49 H new ATOM 0 HA LEU A 21 11.814 -0.771 -2.739 1.00 0.64 H new ATOM 0 HB2 LEU A 21 9.547 -0.268 -3.616 1.00 0.66 H new ATOM 0 HB3 LEU A 21 9.526 1.260 -2.758 1.00 0.66 H new ATOM 0 HG LEU A 21 11.530 1.999 -4.119 1.00 1.10 H new ATOM 0 HD11 LEU A 21 12.068 0.746 -6.185 1.00 1.78 H new ATOM 0 HD12 LEU A 21 12.400 -0.222 -4.729 1.00 1.78 H new ATOM 0 HD13 LEU A 21 10.940 -0.540 -5.696 1.00 1.78 H new ATOM 0 HD21 LEU A 21 10.211 2.393 -6.207 1.00 1.90 H new ATOM 0 HD22 LEU A 21 9.048 1.146 -5.698 1.00 1.90 H new ATOM 0 HD23 LEU A 21 9.213 2.646 -4.755 1.00 1.90 H new ATOM 387 N LEU A 22 11.665 1.867 -0.821 1.00 0.62 N ATOM 388 CA LEU A 22 12.465 2.985 -0.254 1.00 0.77 C ATOM 389 C LEU A 22 13.593 2.449 0.638 1.00 0.88 C ATOM 390 O LEU A 22 14.728 2.878 0.521 1.00 1.10 O ATOM 391 CB LEU A 22 11.546 3.904 0.582 1.00 0.76 C ATOM 392 CG LEU A 22 10.367 4.493 -0.227 1.00 1.00 C ATOM 393 CD1 LEU A 22 9.490 5.332 0.712 1.00 1.43 C ATOM 394 CD2 LEU A 22 10.855 5.359 -1.389 1.00 1.33 C ATOM 0 H LEU A 22 10.740 1.752 -0.407 1.00 0.62 H new ATOM 0 HA LEU A 22 12.907 3.547 -1.077 1.00 0.77 H new ATOM 0 HB2 LEU A 22 11.151 3.339 1.427 1.00 0.76 H new ATOM 0 HB3 LEU A 22 12.139 4.721 0.994 1.00 0.76 H new ATOM 0 HG LEU A 22 9.793 3.669 -0.649 1.00 1.00 H new ATOM 0 HD11 LEU A 22 8.655 5.752 0.151 1.00 1.43 H new ATOM 0 HD12 LEU A 22 9.107 4.700 1.514 1.00 1.43 H new ATOM 0 HD13 LEU A 22 10.084 6.140 1.139 1.00 1.43 H new ATOM 0 HD21 LEU A 22 9.997 5.755 -1.933 1.00 1.33 H new ATOM 0 HD22 LEU A 22 11.451 6.185 -1.002 1.00 1.33 H new ATOM 0 HD23 LEU A 22 11.465 4.756 -2.062 1.00 1.33 H new ATOM 406 N THR A 23 13.257 1.527 1.504 1.00 0.81 N ATOM 407 CA THR A 23 14.275 0.947 2.417 1.00 1.02 C ATOM 408 C THR A 23 15.217 0.001 1.692 1.00 1.23 C ATOM 409 O THR A 23 14.785 -0.901 1.003 1.00 1.86 O ATOM 410 CB THR A 23 13.595 0.153 3.564 1.00 1.02 C ATOM 411 OG1 THR A 23 12.772 -0.858 2.987 1.00 1.14 O ATOM 412 CG2 THR A 23 12.681 1.053 4.398 1.00 1.02 C ATOM 0 H THR A 23 12.315 1.152 1.615 1.00 0.81 H new ATOM 0 HA THR A 23 14.844 1.787 2.816 1.00 1.02 H new ATOM 0 HB THR A 23 14.377 -0.262 4.200 1.00 1.02 H new ATOM 0 HG1 THR A 23 13.149 -1.135 2.126 1.00 1.14 H new ATOM 0 HG21 THR A 23 12.220 0.467 5.193 1.00 1.02 H new ATOM 0 HG22 THR A 23 13.267 1.861 4.836 1.00 1.02 H new ATOM 0 HG23 THR A 23 11.904 1.474 3.760 1.00 1.02 H new ATOM 420 N ARG A 24 16.492 0.229 1.879 1.00 1.49 N ATOM 421 CA ARG A 24 17.511 -0.638 1.224 1.00 1.71 C ATOM 422 C ARG A 24 17.942 -1.700 2.241 1.00 1.81 C ATOM 423 O ARG A 24 19.116 -1.973 2.403 1.00 2.14 O ATOM 424 CB ARG A 24 18.736 0.222 0.792 1.00 2.04 C ATOM 425 CG ARG A 24 18.662 0.610 -0.691 1.00 2.31 C ATOM 426 CD ARG A 24 17.451 1.519 -0.977 1.00 2.49 C ATOM 427 NE ARG A 24 17.412 1.830 -2.446 1.00 2.92 N ATOM 428 CZ ARG A 24 18.223 2.689 -3.027 1.00 3.63 C ATOM 429 NH1 ARG A 24 19.153 3.268 -2.315 1.00 4.05 N ATOM 430 NH2 ARG A 24 18.084 2.941 -4.303 1.00 4.38 N ATOM 0 H ARG A 24 16.869 0.979 2.458 1.00 1.49 H new ATOM 0 HA ARG A 24 17.098 -1.113 0.334 1.00 1.71 H new ATOM 0 HB2 ARG A 24 18.781 1.124 1.402 1.00 2.04 H new ATOM 0 HB3 ARG A 24 19.655 -0.334 0.977 1.00 2.04 H new ATOM 0 HG2 ARG A 24 19.579 1.123 -0.980 1.00 2.31 H new ATOM 0 HG3 ARG A 24 18.594 -0.291 -1.301 1.00 2.31 H new ATOM 0 HD2 ARG A 24 16.529 1.025 -0.672 1.00 2.49 H new ATOM 0 HD3 ARG A 24 17.526 2.440 -0.399 1.00 2.49 H new ATOM 0 HE ARG A 24 16.721 1.351 -3.023 1.00 2.92 H new ATOM 0 HH11 ARG A 24 19.244 3.052 -1.322 1.00 4.05 H new ATOM 0 HH12 ARG A 24 19.788 3.936 -2.752 1.00 4.05 H new ATOM 0 HH21 ARG A 24 17.352 2.474 -4.838 1.00 4.38 H new ATOM 0 HH22 ARG A 24 18.707 3.605 -4.763 1.00 4.38 H new ATOM 444 N LEU A 25 16.958 -2.269 2.885 1.00 1.70 N ATOM 445 CA LEU A 25 17.206 -3.318 3.909 1.00 1.94 C ATOM 446 C LEU A 25 16.346 -4.548 3.569 1.00 2.34 C ATOM 447 O LEU A 25 16.835 -5.639 3.822 1.00 2.75 O ATOM 448 CB LEU A 25 16.815 -2.800 5.305 1.00 2.24 C ATOM 449 CG LEU A 25 17.551 -1.497 5.710 1.00 2.53 C ATOM 450 CD1 LEU A 25 17.011 -1.023 7.071 1.00 3.18 C ATOM 451 CD2 LEU A 25 19.062 -1.739 5.827 1.00 2.94 C ATOM 452 OXT LEU A 25 15.241 -4.337 3.082 1.00 2.85 O ATOM 0 H LEU A 25 15.974 -2.044 2.739 1.00 1.70 H new ATOM 0 HA LEU A 25 18.264 -3.580 3.912 1.00 1.94 H new ATOM 0 HB2 LEU A 25 15.740 -2.623 5.330 1.00 2.24 H new ATOM 0 HB3 LEU A 25 17.028 -3.573 6.043 1.00 2.24 H new ATOM 0 HG LEU A 25 17.377 -0.741 4.944 1.00 2.53 H new ATOM 0 HD11 LEU A 25 17.522 -0.106 7.366 1.00 3.18 H new ATOM 0 HD12 LEU A 25 15.941 -0.832 6.991 1.00 3.18 H new ATOM 0 HD13 LEU A 25 17.187 -1.794 7.821 1.00 3.18 H new ATOM 0 HD21 LEU A 25 19.558 -0.811 6.112 1.00 2.94 H new ATOM 0 HD22 LEU A 25 19.251 -2.499 6.585 1.00 2.94 H new ATOM 0 HD23 LEU A 25 19.451 -2.079 4.867 1.00 2.94 H new TER 464 LEU A 25