USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 225 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 ARG N :NH3+ -156:sc= 0.0185 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -11.1! C(o=-11!,f=-21!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.785 9.333 -3.754 1.00 0.00 N ATOM 2 CA ARG A 1 -3.749 8.093 -2.998 1.00 0.00 C ATOM 3 C ARG A 1 -5.131 7.785 -2.415 1.00 0.00 C ATOM 4 O ARG A 1 -6.122 8.406 -2.798 1.00 0.00 O ATOM 5 CB ARG A 1 -2.729 8.171 -1.860 1.00 0.00 C ATOM 6 CG ARG A 1 -1.583 7.182 -2.080 1.00 0.00 C ATOM 7 CD ARG A 1 -1.985 5.771 -1.648 1.00 0.00 C ATOM 8 NE ARG A 1 -2.840 5.147 -2.684 1.00 0.00 N ATOM 9 CZ ARG A 1 -2.412 4.812 -3.909 1.00 0.00 C ATOM 10 NH1 ARG A 1 -1.138 5.037 -4.258 1.00 0.00 N ATOM 11 NH2 ARG A 1 -3.257 4.251 -4.783 1.00 0.00 N ATOM 0 H1 ARG A 1 -3.017 9.334 -4.455 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.700 9.416 -4.242 1.00 0.00 H new ATOM 0 H3 ARG A 1 -3.664 10.138 -3.107 1.00 0.00 H new ATOM 0 HA ARG A 1 -3.454 7.297 -3.682 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.332 9.184 -1.792 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -3.221 7.957 -0.911 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -1.300 7.177 -3.132 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.708 7.503 -1.516 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.094 5.164 -1.486 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.520 5.811 -0.699 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.815 4.961 -2.451 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -0.494 5.463 -3.591 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -0.812 4.782 -5.190 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.226 4.079 -4.516 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.931 3.996 -5.715 1.00 0.00 H new ATOM 22 N GLY A 2 -5.152 6.828 -1.500 1.00 0.00 N ATOM 23 CA GLY A 2 -6.395 6.431 -0.860 1.00 0.00 C ATOM 24 C GLY A 2 -6.434 6.891 0.598 1.00 0.00 C ATOM 25 O GLY A 2 -7.100 7.872 0.925 1.00 0.00 O ATOM 0 H GLY A 2 -4.328 6.315 -1.186 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.239 6.857 -1.402 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.501 5.347 -0.906 1.00 0.00 H new ATOM 29 N LEU A 3 -5.710 6.162 1.433 1.00 0.00 N ATOM 30 CA LEU A 3 -5.654 6.483 2.850 1.00 0.00 C ATOM 31 C LEU A 3 -7.061 6.396 3.445 1.00 0.00 C ATOM 32 O LEU A 3 -8.031 6.820 2.819 1.00 0.00 O ATOM 33 CB LEU A 3 -4.978 7.839 3.066 1.00 0.00 C ATOM 34 CG LEU A 3 -5.889 9.066 2.972 1.00 0.00 C ATOM 35 CD1 LEU A 3 -5.754 9.943 4.217 1.00 0.00 C ATOM 36 CD2 LEU A 3 -5.622 9.849 1.685 1.00 0.00 C ATOM 0 H LEU A 3 -5.157 5.350 1.157 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.038 5.757 3.381 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.507 7.835 4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.180 7.946 2.331 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.923 8.724 2.930 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.411 10.808 4.126 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.032 9.367 5.100 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.722 10.280 4.314 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.282 10.715 1.643 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.584 10.182 1.670 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.809 9.208 0.824 1.00 0.00 H new ATOM 47 N ARG A 4 -7.127 5.844 4.648 1.00 0.00 N ATOM 48 CA ARG A 4 -8.400 5.697 5.335 1.00 0.00 C ATOM 49 C ARG A 4 -8.208 5.847 6.846 1.00 0.00 C ATOM 50 O ARG A 4 -8.508 6.898 7.410 1.00 0.00 O ATOM 51 CB ARG A 4 -9.029 4.334 5.040 1.00 0.00 C ATOM 52 CG ARG A 4 -9.732 4.337 3.680 1.00 0.00 C ATOM 53 CD ARG A 4 -10.876 5.351 3.657 1.00 0.00 C ATOM 54 NE ARG A 4 -11.989 4.836 2.827 1.00 0.00 N ATOM 55 CZ ARG A 4 -13.059 5.562 2.474 1.00 0.00 C ATOM 56 NH1 ARG A 4 -13.168 6.836 2.874 1.00 0.00 N ATOM 57 NH2 ARG A 4 -14.022 5.013 1.719 1.00 0.00 N ATOM 0 H ARG A 4 -6.320 5.493 5.164 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.067 6.479 4.971 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.258 3.563 5.053 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.745 4.083 5.823 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.014 4.576 2.896 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.119 3.341 3.465 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.225 5.541 4.672 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.523 6.302 3.258 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.938 3.870 2.504 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.436 7.255 3.448 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.983 7.387 2.605 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.940 4.043 1.414 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -14.836 5.565 1.450 1.00 0.00 H new ATOM 68 N ARG A 5 -7.711 4.781 7.455 1.00 0.00 N ATOM 69 CA ARG A 5 -7.477 4.780 8.888 1.00 0.00 C ATOM 70 C ARG A 5 -7.208 3.358 9.382 1.00 0.00 C ATOM 71 O ARG A 5 -6.519 3.165 10.384 1.00 0.00 O ATOM 72 CB ARG A 5 -8.676 5.358 9.644 1.00 0.00 C ATOM 73 CG ARG A 5 -9.988 4.787 9.104 1.00 0.00 C ATOM 74 CD ARG A 5 -11.177 5.253 9.947 1.00 0.00 C ATOM 75 NE ARG A 5 -10.779 5.357 11.369 1.00 0.00 N ATOM 76 CZ ARG A 5 -10.205 6.442 11.910 1.00 0.00 C ATOM 77 NH1 ARG A 5 -9.958 7.518 11.152 1.00 0.00 N ATOM 78 NH2 ARG A 5 -9.877 6.448 13.209 1.00 0.00 N ATOM 0 H ARG A 5 -7.464 3.912 6.982 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.605 5.406 9.081 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.585 5.130 10.706 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -8.681 6.444 9.550 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.126 5.100 8.069 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -9.942 3.698 9.104 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.531 6.219 9.588 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.005 4.551 9.843 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.952 4.555 11.974 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.206 7.513 10.163 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.522 8.343 11.564 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.064 5.628 13.786 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.440 7.273 13.621 1.00 0.00 H new ATOM 89 N LEU A 6 -7.765 2.399 8.658 1.00 0.00 N ATOM 90 CA LEU A 6 -7.593 1.000 9.011 1.00 0.00 C ATOM 91 C LEU A 6 -6.124 0.609 8.828 1.00 0.00 C ATOM 92 O LEU A 6 -5.713 -0.475 9.240 1.00 0.00 O ATOM 93 CB LEU A 6 -8.565 0.125 8.216 1.00 0.00 C ATOM 94 CG LEU A 6 -10.045 0.261 8.583 1.00 0.00 C ATOM 95 CD1 LEU A 6 -10.940 -0.158 7.416 1.00 0.00 C ATOM 96 CD2 LEU A 6 -10.364 -0.520 9.860 1.00 0.00 C ATOM 0 H LEU A 6 -8.336 2.563 7.829 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.838 0.838 10.061 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.451 0.359 7.158 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.273 -0.917 8.345 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.253 1.312 8.786 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.986 -0.052 7.703 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.734 0.476 6.554 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -10.738 -1.198 7.158 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -11.421 -0.408 10.100 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -10.136 -1.575 9.708 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.762 -0.134 10.683 1.00 0.00 H new ATOM 107 N GLY A 7 -5.376 1.513 8.213 1.00 0.00 N ATOM 108 CA GLY A 7 -3.963 1.276 7.973 1.00 0.00 C ATOM 109 C GLY A 7 -3.759 0.366 6.760 1.00 0.00 C ATOM 110 O GLY A 7 -2.625 0.100 6.364 1.00 0.00 O ATOM 0 H GLY A 7 -5.722 2.411 7.874 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.454 2.226 7.810 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.512 0.820 8.854 1.00 0.00 H new ATOM 114 N ARG A 8 -4.873 -0.087 6.205 1.00 0.00 N ATOM 115 CA ARG A 8 -4.830 -0.962 5.046 1.00 0.00 C ATOM 116 C ARG A 8 -5.088 -0.161 3.766 1.00 0.00 C ATOM 117 O ARG A 8 -5.303 -0.738 2.703 1.00 0.00 O ATOM 118 CB ARG A 8 -5.870 -2.078 5.159 1.00 0.00 C ATOM 119 CG ARG A 8 -5.215 -3.453 5.019 1.00 0.00 C ATOM 120 CD ARG A 8 -6.267 -4.539 4.781 1.00 0.00 C ATOM 121 NE ARG A 8 -6.198 -5.557 5.856 1.00 0.00 N ATOM 122 CZ ARG A 8 -6.909 -6.692 5.864 1.00 0.00 C ATOM 123 NH1 ARG A 8 -7.748 -6.963 4.854 1.00 0.00 N ATOM 124 NH2 ARG A 8 -6.779 -7.554 6.879 1.00 0.00 N ATOM 0 H ARG A 8 -5.812 0.136 6.537 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.837 -1.409 5.005 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.379 -2.010 6.120 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.629 -1.952 4.387 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.507 -3.440 4.191 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.647 -3.683 5.920 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.261 -4.094 4.754 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.102 -5.010 3.812 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.569 -5.382 6.640 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.844 -6.305 4.081 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.290 -7.827 4.859 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.139 -7.346 7.646 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.320 -8.419 6.886 1.00 0.00 H new ATOM 135 N LYS A 9 -5.056 1.155 3.915 1.00 0.00 N ATOM 136 CA LYS A 9 -5.282 2.041 2.785 1.00 0.00 C ATOM 137 C LYS A 9 -4.125 3.036 2.684 1.00 0.00 C ATOM 138 O LYS A 9 -3.609 3.285 1.594 1.00 0.00 O ATOM 139 CB LYS A 9 -6.657 2.703 2.891 1.00 0.00 C ATOM 140 CG LYS A 9 -6.960 3.539 1.647 1.00 0.00 C ATOM 141 CD LYS A 9 -8.071 2.899 0.813 1.00 0.00 C ATOM 142 CE LYS A 9 -8.530 3.839 -0.304 1.00 0.00 C ATOM 143 NZ LYS A 9 -9.958 3.609 -0.620 1.00 0.00 N ATOM 0 H LYS A 9 -4.877 1.629 4.800 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.298 1.475 1.853 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.424 1.939 3.015 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.692 3.337 3.777 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.257 4.545 1.944 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.058 3.638 1.043 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.714 1.964 0.382 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.916 2.652 1.455 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.381 4.875 0.000 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.924 3.678 -1.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.254 4.255 -1.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.091 2.625 -0.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.534 3.785 0.228 1.00 0.00 H new ATOM 153 N ILE A 10 -3.751 3.581 3.831 1.00 0.00 N ATOM 154 CA ILE A 10 -2.665 4.544 3.885 1.00 0.00 C ATOM 155 C ILE A 10 -1.463 3.994 3.114 1.00 0.00 C ATOM 156 O ILE A 10 -0.940 4.657 2.220 1.00 0.00 O ATOM 157 CB ILE A 10 -2.349 4.915 5.335 1.00 0.00 C ATOM 158 CG1 ILE A 10 -3.603 5.407 6.062 1.00 0.00 C ATOM 159 CG2 ILE A 10 -1.210 5.934 5.406 1.00 0.00 C ATOM 160 CD1 ILE A 10 -3.408 5.368 7.578 1.00 0.00 C ATOM 0 H ILE A 10 -4.181 3.374 4.732 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.957 5.475 3.399 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.010 4.016 5.850 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.834 6.425 5.748 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.455 4.786 5.785 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.006 6.180 6.448 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.314 5.511 4.951 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.497 6.838 4.869 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.313 5.723 8.071 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.201 4.345 7.892 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.570 6.009 7.854 1.00 0.00 H new ATOM 171 N ALA A 11 -1.062 2.789 3.490 1.00 0.00 N ATOM 172 CA ALA A 11 0.069 2.144 2.846 1.00 0.00 C ATOM 173 C ALA A 11 -0.028 0.631 3.050 1.00 0.00 C ATOM 174 O ALA A 11 -0.931 0.150 3.734 1.00 0.00 O ATOM 175 CB ALA A 11 1.373 2.724 3.399 1.00 0.00 C ATOM 0 H ALA A 11 -1.500 2.243 4.232 1.00 0.00 H new ATOM 0 HA ALA A 11 0.058 2.334 1.773 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.221 2.239 2.915 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.407 3.796 3.202 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.421 2.551 4.474 1.00 0.00 H new ATOM 181 N HIS A 12 0.915 -0.078 2.447 1.00 0.00 N ATOM 182 CA HIS A 12 0.946 -1.526 2.554 1.00 0.00 C ATOM 183 C HIS A 12 2.393 -2.014 2.482 1.00 0.00 C ATOM 184 O HIS A 12 2.786 -2.918 3.221 1.00 0.00 O ATOM 185 CB HIS A 12 0.051 -2.170 1.495 1.00 0.00 C ATOM 186 CG HIS A 12 0.777 -2.558 0.230 1.00 0.00 C ATOM 187 ND1 HIS A 12 2.150 -2.450 0.090 1.00 0.00 N ATOM 188 CD2 HIS A 12 0.308 -3.055 -0.950 1.00 0.00 C ATOM 189 CE1 HIS A 12 2.480 -2.864 -1.124 1.00 0.00 C ATOM 190 NE2 HIS A 12 1.339 -3.240 -1.769 1.00 0.00 N ATOM 0 H HIS A 12 1.663 0.324 1.883 1.00 0.00 H new ATOM 0 HA HIS A 12 0.543 -1.831 3.520 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.416 -3.058 1.920 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.752 -1.477 1.243 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.726 -3.263 -1.180 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.479 -2.898 -1.532 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.285 -3.603 -2.721 1.00 0.00 H new ATOM 197 N GLY A 13 3.150 -1.397 1.587 1.00 0.00 N ATOM 198 CA GLY A 13 4.546 -1.757 1.410 1.00 0.00 C ATOM 199 C GLY A 13 5.424 -1.091 2.470 1.00 0.00 C ATOM 200 O GLY A 13 6.559 -1.510 2.695 1.00 0.00 O ATOM 0 H GLY A 13 2.822 -0.649 0.976 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.656 -2.840 1.470 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.879 -1.457 0.416 1.00 0.00 H new ATOM 204 N VAL A 14 4.866 -0.065 3.095 1.00 0.00 N ATOM 205 CA VAL A 14 5.584 0.663 4.128 1.00 0.00 C ATOM 206 C VAL A 14 5.792 -0.250 5.338 1.00 0.00 C ATOM 207 O VAL A 14 6.815 -0.162 6.017 1.00 0.00 O ATOM 208 CB VAL A 14 4.837 1.953 4.474 1.00 0.00 C ATOM 209 CG1 VAL A 14 3.720 1.686 5.486 1.00 0.00 C ATOM 210 CG2 VAL A 14 5.800 3.023 4.992 1.00 0.00 C ATOM 0 H VAL A 14 3.925 0.280 2.906 1.00 0.00 H new ATOM 0 HA VAL A 14 6.570 0.960 3.771 1.00 0.00 H new ATOM 0 HB VAL A 14 4.378 2.329 3.559 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.205 2.619 5.714 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.010 0.974 5.065 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.148 1.275 6.400 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.243 3.929 5.230 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.301 2.658 5.889 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.543 3.245 4.226 1.00 0.00 H new ATOM 220 N LYS A 15 4.808 -1.104 5.572 1.00 0.00 N ATOM 221 CA LYS A 15 4.869 -2.032 6.688 1.00 0.00 C ATOM 222 C LYS A 15 6.081 -2.952 6.513 1.00 0.00 C ATOM 223 O LYS A 15 6.585 -3.512 7.486 1.00 0.00 O ATOM 224 CB LYS A 15 3.546 -2.783 6.837 1.00 0.00 C ATOM 225 CG LYS A 15 2.691 -2.171 7.949 1.00 0.00 C ATOM 226 CD LYS A 15 1.325 -2.857 8.030 1.00 0.00 C ATOM 227 CE LYS A 15 0.620 -2.517 9.346 1.00 0.00 C ATOM 228 NZ LYS A 15 -0.394 -1.460 9.132 1.00 0.00 N ATOM 0 H LYS A 15 3.962 -1.173 5.007 1.00 0.00 H new ATOM 0 HA LYS A 15 5.008 -1.491 7.624 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.999 -2.754 5.895 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.742 -3.832 7.059 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.207 -2.267 8.904 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.557 -1.105 7.765 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.706 -2.544 7.190 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.450 -3.937 7.948 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.144 -3.410 9.752 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.352 -2.184 10.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.863 -1.241 10.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.069 -0.604 8.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.102 -1.792 8.446 1.00 0.00 H new ATOM 238 N LYS A 16 6.514 -3.079 5.268 1.00 0.00 N ATOM 239 CA LYS A 16 7.655 -3.919 4.954 1.00 0.00 C ATOM 240 C LYS A 16 8.852 -3.034 4.595 1.00 0.00 C ATOM 241 O LYS A 16 9.978 -3.313 5.004 1.00 0.00 O ATOM 242 CB LYS A 16 7.292 -4.932 3.867 1.00 0.00 C ATOM 243 CG LYS A 16 5.999 -4.532 3.155 1.00 0.00 C ATOM 244 CD LYS A 16 4.805 -4.599 4.108 1.00 0.00 C ATOM 245 CE LYS A 16 3.643 -5.373 3.480 1.00 0.00 C ATOM 246 NZ LYS A 16 3.814 -6.826 3.694 1.00 0.00 N ATOM 0 H LYS A 16 6.094 -2.613 4.464 1.00 0.00 H new ATOM 0 HA LYS A 16 7.944 -4.509 5.824 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.104 -5.000 3.143 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.176 -5.921 4.311 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.096 -3.521 2.758 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.828 -5.193 2.305 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.105 -5.079 5.039 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.480 -3.590 4.360 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.700 -5.043 3.917 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.591 -5.160 2.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.018 -7.337 3.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.704 -7.139 3.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.841 -7.026 4.714 1.00 0.00 H new ATOM 256 N TYR A 17 8.566 -1.989 3.833 1.00 0.00 N ATOM 257 CA TYR A 17 9.605 -1.062 3.415 1.00 0.00 C ATOM 258 C TYR A 17 9.888 -0.028 4.506 1.00 0.00 C ATOM 259 O TYR A 17 10.915 -0.094 5.178 1.00 0.00 O ATOM 260 CB TYR A 17 9.057 -0.346 2.179 1.00 0.00 C ATOM 261 CG TYR A 17 9.331 -1.079 0.864 1.00 0.00 C ATOM 262 CD1 TYR A 17 9.098 -2.436 0.768 1.00 0.00 C ATOM 263 CD2 TYR A 17 9.811 -0.383 -0.227 1.00 0.00 C ATOM 264 CE1 TYR A 17 9.357 -3.125 -0.469 1.00 0.00 C ATOM 265 CE2 TYR A 17 10.069 -1.071 -1.465 1.00 0.00 C ATOM 266 CZ TYR A 17 9.829 -2.409 -1.524 1.00 0.00 C ATOM 267 OH TYR A 17 10.072 -3.060 -2.694 1.00 0.00 O ATOM 0 H TYR A 17 7.631 -1.763 3.494 1.00 0.00 H new ATOM 0 HA TYR A 17 10.535 -1.593 3.213 1.00 0.00 H new ATOM 0 HB2 TYR A 17 7.981 -0.217 2.294 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.494 0.651 2.125 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.721 -2.981 1.621 1.00 0.00 H new ATOM 0 HD2 TYR A 17 9.993 0.679 -0.152 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.180 -4.187 -0.557 1.00 0.00 H new ATOM 0 HE2 TYR A 17 10.444 -0.538 -2.326 1.00 0.00 H new ATOM 0 HH TYR A 17 10.405 -2.423 -3.360 1.00 0.00 H new ATOM 276 N GLY A 18 8.956 0.906 4.648 1.00 0.00 N ATOM 277 CA GLY A 18 9.093 1.955 5.645 1.00 0.00 C ATOM 278 C GLY A 18 9.119 3.336 4.988 1.00 0.00 C ATOM 279 O GLY A 18 8.512 4.278 5.492 1.00 0.00 O ATOM 0 H GLY A 18 8.104 0.957 4.089 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.265 1.900 6.352 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.009 1.802 6.215 1.00 0.00 H new ATOM 283 N PRO A 19 9.851 3.412 3.843 1.00 0.00 N ATOM 284 CA PRO A 19 9.964 4.665 3.112 1.00 0.00 C ATOM 285 C PRO A 19 8.674 4.974 2.351 1.00 0.00 C ATOM 286 O PRO A 19 8.321 6.138 2.168 1.00 0.00 O ATOM 287 CB PRO A 19 11.164 4.477 2.197 1.00 0.00 C ATOM 288 CG PRO A 19 11.391 2.976 2.111 1.00 0.00 C ATOM 289 CD PRO A 19 10.583 2.317 3.216 1.00 0.00 C ATOM 0 HA PRO A 19 10.109 5.524 3.767 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.973 4.900 1.211 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.043 4.983 2.597 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.082 2.599 1.136 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.450 2.743 2.222 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.904 1.565 2.815 1.00 0.00 H new ATOM 0 HD3 PRO A 19 11.231 1.812 3.933 1.00 0.00 H new ATOM 294 N THR A 20 8.005 3.912 1.927 1.00 0.00 N ATOM 295 CA THR A 20 6.762 4.057 1.189 1.00 0.00 C ATOM 296 C THR A 20 5.697 4.719 2.065 1.00 0.00 C ATOM 297 O THR A 20 4.703 4.087 2.423 1.00 0.00 O ATOM 298 CB THR A 20 6.353 2.675 0.676 1.00 0.00 C ATOM 299 OG1 THR A 20 6.738 2.686 -0.696 1.00 0.00 O ATOM 300 CG2 THR A 20 4.835 2.488 0.636 1.00 0.00 C ATOM 0 H THR A 20 8.300 2.948 2.080 1.00 0.00 H new ATOM 0 HA THR A 20 6.887 4.715 0.329 1.00 0.00 H new ATOM 0 HB THR A 20 6.795 1.908 1.312 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.511 1.826 -1.106 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.601 1.490 0.264 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.427 2.606 1.640 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.394 3.234 -0.025 1.00 0.00 H new ATOM 308 N VAL A 21 5.939 5.981 2.386 1.00 0.00 N ATOM 309 CA VAL A 21 5.013 6.735 3.213 1.00 0.00 C ATOM 310 C VAL A 21 4.655 8.044 2.505 1.00 0.00 C ATOM 311 O VAL A 21 3.905 8.858 3.044 1.00 0.00 O ATOM 312 CB VAL A 21 5.610 6.951 4.603 1.00 0.00 C ATOM 313 CG1 VAL A 21 5.129 5.874 5.581 1.00 0.00 C ATOM 314 CG2 VAL A 21 7.138 6.993 4.544 1.00 0.00 C ATOM 0 H VAL A 21 6.764 6.501 2.088 1.00 0.00 H new ATOM 0 HA VAL A 21 4.087 6.178 3.356 1.00 0.00 H new ATOM 0 HB VAL A 21 5.262 7.917 4.969 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.569 6.051 6.562 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.042 5.912 5.658 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.433 4.892 5.219 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.537 7.148 5.547 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.513 6.050 4.146 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.455 7.811 3.897 1.00 0.00 H new ATOM 324 N LEU A 22 5.205 8.204 1.312 1.00 0.00 N ATOM 325 CA LEU A 22 4.953 9.399 0.526 1.00 0.00 C ATOM 326 C LEU A 22 3.501 9.390 0.043 1.00 0.00 C ATOM 327 O LEU A 22 2.934 8.328 -0.213 1.00 0.00 O ATOM 328 CB LEU A 22 5.976 9.524 -0.603 1.00 0.00 C ATOM 329 CG LEU A 22 7.205 10.388 -0.304 1.00 0.00 C ATOM 330 CD1 LEU A 22 8.298 10.165 -1.350 1.00 0.00 C ATOM 331 CD2 LEU A 22 6.820 11.863 -0.180 1.00 0.00 C ATOM 0 H LEU A 22 5.825 7.526 0.870 1.00 0.00 H new ATOM 0 HA LEU A 22 5.080 10.291 1.139 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.316 8.524 -0.870 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.473 9.934 -1.479 1.00 0.00 H new ATOM 0 HG LEU A 22 7.614 10.081 0.659 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.160 10.790 -1.115 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.598 9.117 -1.345 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.917 10.429 -2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.710 12.455 0.032 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.373 12.202 -1.115 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.102 11.985 0.631 1.00 0.00 H new ATOM 342 N ARG A 23 2.940 10.585 -0.069 1.00 0.00 N ATOM 343 CA ARG A 23 1.565 10.727 -0.517 1.00 0.00 C ATOM 344 C ARG A 23 0.657 9.751 0.233 1.00 0.00 C ATOM 345 O ARG A 23 -0.363 9.314 -0.296 1.00 0.00 O ATOM 346 CB ARG A 23 1.447 10.470 -2.021 1.00 0.00 C ATOM 347 CG ARG A 23 1.753 11.738 -2.820 1.00 0.00 C ATOM 348 CD ARG A 23 0.473 12.517 -3.123 1.00 0.00 C ATOM 349 NE ARG A 23 0.670 13.372 -4.315 1.00 0.00 N ATOM 350 CZ ARG A 23 0.657 12.920 -5.575 1.00 0.00 C ATOM 351 NH1 ARG A 23 0.456 11.617 -5.819 1.00 0.00 N ATOM 352 NH2 ARG A 23 0.846 13.768 -6.596 1.00 0.00 N ATOM 0 H ARG A 23 3.413 11.464 0.143 1.00 0.00 H new ATOM 0 HA ARG A 23 1.253 11.750 -0.308 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.135 9.677 -2.313 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.441 10.122 -2.256 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.442 12.369 -2.258 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.251 11.473 -3.753 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.352 11.825 -3.294 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.200 13.132 -2.265 1.00 0.00 H new ATOM 0 HE ARG A 23 0.826 14.369 -4.167 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.313 10.969 -5.044 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.446 11.274 -6.779 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.000 14.760 -6.414 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.836 13.422 -7.555 1.00 0.00 H new ATOM 363 N ILE A 24 1.064 9.436 1.454 1.00 0.00 N ATOM 364 CA ILE A 24 0.301 8.519 2.282 1.00 0.00 C ATOM 365 C ILE A 24 0.498 8.883 3.755 1.00 0.00 C ATOM 366 O ILE A 24 -0.471 9.130 4.474 1.00 0.00 O ATOM 367 CB ILE A 24 0.664 7.069 1.955 1.00 0.00 C ATOM 368 CG1 ILE A 24 2.173 6.844 2.072 1.00 0.00 C ATOM 369 CG2 ILE A 24 0.130 6.668 0.579 1.00 0.00 C ATOM 370 CD1 ILE A 24 2.523 5.366 1.889 1.00 0.00 C ATOM 0 H ILE A 24 1.912 9.800 1.889 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.764 8.612 2.068 1.00 0.00 H new ATOM 0 HB ILE A 24 0.183 6.421 2.688 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.692 7.440 1.322 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.521 7.186 3.047 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.402 5.633 0.371 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.955 6.768 0.567 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.563 7.317 -0.182 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.601 5.234 1.977 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.021 4.776 2.656 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.196 5.034 0.904 1.00 0.00 H new ATOM 381 N ILE A 25 1.758 8.907 4.163 1.00 0.00 N ATOM 382 CA ILE A 25 2.094 9.238 5.537 1.00 0.00 C ATOM 383 C ILE A 25 3.052 10.433 5.550 1.00 0.00 C ATOM 384 O ILE A 25 3.056 11.219 6.494 1.00 0.00 O ATOM 385 CB ILE A 25 2.636 8.008 6.268 1.00 0.00 C ATOM 386 CG1 ILE A 25 2.396 6.736 5.451 1.00 0.00 C ATOM 387 CG2 ILE A 25 2.049 7.904 7.676 1.00 0.00 C ATOM 388 CD1 ILE A 25 2.365 5.502 6.356 1.00 0.00 C ATOM 0 H ILE A 25 2.559 8.702 3.566 1.00 0.00 H new ATOM 0 HA ILE A 25 1.201 9.538 6.085 1.00 0.00 H new ATOM 0 HB ILE A 25 3.714 8.123 6.377 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.453 6.819 4.910 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.183 6.625 4.705 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.451 7.021 8.173 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.313 8.794 8.247 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.964 7.822 7.613 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.193 4.612 5.751 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.318 5.409 6.877 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.562 5.606 7.085 1.00 0.00 H new ATOM 399 N ARG A 26 3.840 10.529 4.488 1.00 0.00 N ATOM 400 CA ARG A 26 4.799 11.614 4.366 1.00 0.00 C ATOM 401 C ARG A 26 5.510 11.847 5.701 1.00 0.00 C ATOM 402 O ARG A 26 6.075 12.916 5.928 1.00 0.00 O ATOM 403 CB ARG A 26 4.113 12.909 3.927 1.00 0.00 C ATOM 404 CG ARG A 26 2.776 12.616 3.244 1.00 0.00 C ATOM 405 CD ARG A 26 2.656 13.380 1.924 1.00 0.00 C ATOM 406 NE ARG A 26 1.732 14.526 2.084 1.00 0.00 N ATOM 407 CZ ARG A 26 2.102 15.732 2.535 1.00 0.00 C ATOM 408 NH1 ARG A 26 3.379 15.959 2.875 1.00 0.00 N ATOM 409 NH2 ARG A 26 1.196 16.712 2.647 1.00 0.00 N ATOM 0 H ARG A 26 3.834 9.874 3.706 1.00 0.00 H new ATOM 0 HA ARG A 26 5.528 11.328 3.608 1.00 0.00 H new ATOM 0 HB2 ARG A 26 3.950 13.550 4.793 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.763 13.455 3.243 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.685 11.546 3.058 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.956 12.895 3.906 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.637 13.735 1.609 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.291 12.715 1.141 1.00 0.00 H new ATOM 0 HE ARG A 26 0.752 14.389 1.835 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.070 15.213 2.790 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.660 16.878 3.218 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.224 16.540 2.389 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.478 17.630 2.990 1.00 0.00 H new ATOM 420 N ILE A 27 5.459 10.831 6.549 1.00 0.00 N ATOM 421 CA ILE A 27 6.089 10.912 7.855 1.00 0.00 C ATOM 422 C ILE A 27 7.141 9.806 7.977 1.00 0.00 C ATOM 423 O ILE A 27 8.297 10.078 8.298 1.00 0.00 O ATOM 424 CB ILE A 27 5.035 10.883 8.963 1.00 0.00 C ATOM 425 CG1 ILE A 27 4.011 12.004 8.774 1.00 0.00 C ATOM 426 CG2 ILE A 27 5.689 10.931 10.345 1.00 0.00 C ATOM 427 CD1 ILE A 27 2.584 11.457 8.813 1.00 0.00 C ATOM 0 H ILE A 27 4.990 9.946 6.357 1.00 0.00 H new ATOM 0 HA ILE A 27 6.609 11.863 7.969 1.00 0.00 H new ATOM 0 HB ILE A 27 4.495 9.938 8.896 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.138 12.753 9.556 1.00 0.00 H new ATOM 0 HG13 ILE A 27 4.186 12.504 7.822 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.917 10.909 11.114 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.346 10.070 10.466 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.270 11.848 10.441 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.877 12.275 8.676 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.452 10.726 8.015 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.404 10.979 9.776 1.00 0.00 H new ATOM 438 N ALA A 28 6.700 8.584 7.717 1.00 0.00 N ATOM 439 CA ALA A 28 7.589 7.438 7.795 1.00 0.00 C ATOM 440 C ALA A 28 7.648 6.939 9.240 1.00 0.00 C ATOM 441 O ALA A 28 8.708 6.536 9.719 1.00 0.00 O ATOM 442 CB ALA A 28 8.968 7.822 7.254 1.00 0.00 C ATOM 0 H ALA A 28 5.740 8.363 7.452 1.00 0.00 H new ATOM 0 HA ALA A 28 7.214 6.620 7.180 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.634 6.962 7.313 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.876 8.139 6.215 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.377 8.639 7.848 1.00 0.00 H new ATOM 448 N GLY A 29 6.498 6.986 9.896 1.00 0.00 N ATOM 449 CA GLY A 29 6.405 6.545 11.277 1.00 0.00 C ATOM 450 C GLY A 29 7.708 6.822 12.030 1.00 0.00 C ATOM 451 O GLY A 29 7.871 6.398 13.174 1.00 0.00 O ATOM 0 H GLY A 29 5.622 7.323 9.496 1.00 0.00 H new ATOM 0 HA2 GLY A 29 5.579 7.057 11.771 1.00 0.00 H new ATOM 0 HA3 GLY A 29 6.183 5.478 11.308 1.00 0.00 H new TER 455 GLY A 29