USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 239 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 Set 1.1: A 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 18 MET CE :methyl -171:sc= 0 (180deg=-0.144) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 21.129 1.718 2.849 1.00 0.00 N ATOM 2 CA SER A 1 20.014 1.848 3.770 1.00 0.00 C ATOM 3 C SER A 1 18.713 1.424 3.082 1.00 0.00 C ATOM 4 O SER A 1 18.028 0.515 3.548 1.00 0.00 O ATOM 5 CB SER A 1 19.894 3.281 4.294 1.00 0.00 C ATOM 6 OG SER A 1 18.731 3.462 5.097 1.00 0.00 O ATOM 0 H1 SER A 1 22.007 2.008 3.324 1.00 0.00 H new ATOM 0 H2 SER A 1 21.212 0.728 2.542 1.00 0.00 H new ATOM 0 H3 SER A 1 20.967 2.325 2.020 1.00 0.00 H new ATOM 0 HA SER A 1 20.198 1.193 4.622 1.00 0.00 H new ATOM 0 HB2 SER A 1 20.780 3.528 4.879 1.00 0.00 H new ATOM 0 HB3 SER A 1 19.864 3.973 3.452 1.00 0.00 H new ATOM 0 HG SER A 1 18.693 4.389 5.413 1.00 0.00 H new ATOM 12 N LEU A 2 18.414 2.104 1.985 1.00 0.00 N ATOM 13 CA LEU A 2 17.209 1.810 1.229 1.00 0.00 C ATOM 14 C LEU A 2 17.284 0.379 0.695 1.00 0.00 C ATOM 15 O LEU A 2 17.681 0.158 -0.448 1.00 0.00 O ATOM 16 CB LEU A 2 16.990 2.861 0.140 1.00 0.00 C ATOM 17 CG LEU A 2 18.120 3.015 -0.881 1.00 0.00 C ATOM 18 CD1 LEU A 2 17.633 2.676 -2.292 1.00 0.00 C ATOM 19 CD2 LEU A 2 18.739 4.411 -0.809 1.00 0.00 C ATOM 0 H LEU A 2 18.985 2.857 1.602 1.00 0.00 H new ATOM 0 HA LEU A 2 16.332 1.865 1.874 1.00 0.00 H new ATOM 0 HB2 LEU A 2 16.074 2.614 -0.396 1.00 0.00 H new ATOM 0 HB3 LEU A 2 16.828 3.826 0.621 1.00 0.00 H new ATOM 0 HG LEU A 2 18.906 2.302 -0.631 1.00 0.00 H new ATOM 0 HD11 LEU A 2 18.455 2.793 -2.998 1.00 0.00 H new ATOM 0 HD12 LEU A 2 17.278 1.646 -2.317 1.00 0.00 H new ATOM 0 HD13 LEU A 2 16.819 3.347 -2.567 1.00 0.00 H new ATOM 0 HD21 LEU A 2 19.539 4.493 -1.545 1.00 0.00 H new ATOM 0 HD22 LEU A 2 17.975 5.159 -1.019 1.00 0.00 H new ATOM 0 HD23 LEU A 2 19.145 4.578 0.189 1.00 0.00 H new ATOM 31 N LYS A 3 16.896 -0.558 1.548 1.00 0.00 N ATOM 32 CA LYS A 3 16.913 -1.963 1.176 1.00 0.00 C ATOM 33 C LYS A 3 15.480 -2.444 0.948 1.00 0.00 C ATOM 34 O LYS A 3 14.580 -2.120 1.723 1.00 0.00 O ATOM 35 CB LYS A 3 17.678 -2.783 2.218 1.00 0.00 C ATOM 36 CG LYS A 3 17.956 -4.197 1.706 1.00 0.00 C ATOM 37 CD LYS A 3 19.307 -4.266 0.992 1.00 0.00 C ATOM 38 CE LYS A 3 19.301 -5.346 -0.093 1.00 0.00 C ATOM 39 NZ LYS A 3 20.525 -6.173 -0.007 1.00 0.00 N ATOM 0 H LYS A 3 16.568 -0.372 2.496 1.00 0.00 H new ATOM 0 HA LYS A 3 17.449 -2.102 0.237 1.00 0.00 H new ATOM 0 HB2 LYS A 3 18.619 -2.287 2.457 1.00 0.00 H new ATOM 0 HB3 LYS A 3 17.101 -2.834 3.141 1.00 0.00 H new ATOM 0 HG2 LYS A 3 17.945 -4.898 2.540 1.00 0.00 H new ATOM 0 HG3 LYS A 3 17.164 -4.503 1.023 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.536 -3.298 0.545 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.094 -4.477 1.716 1.00 0.00 H new ATOM 0 HE2 LYS A 3 18.420 -5.977 0.019 1.00 0.00 H new ATOM 0 HE3 LYS A 3 19.237 -4.881 -1.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 20.505 -6.901 -0.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 21.362 -5.569 -0.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 20.569 -6.631 0.925 1.00 0.00 H new ATOM 53 N GLY A 4 15.309 -3.210 -0.120 1.00 0.00 N ATOM 54 CA GLY A 4 14.000 -3.739 -0.462 1.00 0.00 C ATOM 55 C GLY A 4 13.617 -3.374 -1.897 1.00 0.00 C ATOM 56 O GLY A 4 13.236 -4.241 -2.682 1.00 0.00 O ATOM 0 H GLY A 4 16.057 -3.477 -0.760 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.001 -4.823 -0.347 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.254 -3.346 0.228 1.00 0.00 H new ATOM 60 N PHE A 5 13.733 -2.089 -2.198 1.00 0.00 N ATOM 61 CA PHE A 5 13.405 -1.599 -3.526 1.00 0.00 C ATOM 62 C PHE A 5 11.894 -1.635 -3.766 1.00 0.00 C ATOM 63 O PHE A 5 11.282 -0.606 -4.047 1.00 0.00 O ATOM 64 CB PHE A 5 14.091 -2.528 -4.529 1.00 0.00 C ATOM 65 CG PHE A 5 14.670 -1.809 -5.748 1.00 0.00 C ATOM 66 CD1 PHE A 5 13.887 -0.972 -6.480 1.00 0.00 C ATOM 67 CD2 PHE A 5 15.969 -2.006 -6.102 1.00 0.00 C ATOM 68 CE1 PHE A 5 14.424 -0.304 -7.612 1.00 0.00 C ATOM 69 CE2 PHE A 5 16.506 -1.339 -7.234 1.00 0.00 C ATOM 70 CZ PHE A 5 15.722 -0.503 -7.965 1.00 0.00 C ATOM 0 H PHE A 5 14.050 -1.372 -1.545 1.00 0.00 H new ATOM 0 HA PHE A 5 13.739 -0.567 -3.634 1.00 0.00 H new ATOM 0 HB2 PHE A 5 14.893 -3.065 -4.022 1.00 0.00 H new ATOM 0 HB3 PHE A 5 13.372 -3.274 -4.868 1.00 0.00 H new ATOM 0 HD1 PHE A 5 12.856 -0.815 -6.200 1.00 0.00 H new ATOM 0 HD2 PHE A 5 16.592 -2.670 -5.521 1.00 0.00 H new ATOM 0 HE1 PHE A 5 13.802 0.362 -8.192 1.00 0.00 H new ATOM 0 HE2 PHE A 5 17.537 -1.496 -7.514 1.00 0.00 H new ATOM 0 HZ PHE A 5 16.130 0.004 -8.827 1.00 0.00 H new ATOM 80 N ARG A 6 11.338 -2.831 -3.647 1.00 0.00 N ATOM 81 CA ARG A 6 9.911 -3.015 -3.847 1.00 0.00 C ATOM 82 C ARG A 6 9.130 -2.451 -2.658 1.00 0.00 C ATOM 83 O ARG A 6 7.923 -2.231 -2.751 1.00 0.00 O ATOM 84 CB ARG A 6 9.565 -4.496 -4.018 1.00 0.00 C ATOM 85 CG ARG A 6 9.476 -4.870 -5.499 1.00 0.00 C ATOM 86 CD ARG A 6 10.726 -5.629 -5.948 1.00 0.00 C ATOM 87 NE ARG A 6 10.443 -7.080 -6.012 1.00 0.00 N ATOM 88 CZ ARG A 6 11.189 -7.968 -6.702 1.00 0.00 C ATOM 89 NH1 ARG A 6 12.273 -7.559 -7.395 1.00 0.00 N ATOM 90 NH2 ARG A 6 10.844 -9.242 -6.688 1.00 0.00 N ATOM 0 H ARG A 6 11.850 -3.682 -3.415 1.00 0.00 H new ATOM 0 HA ARG A 6 9.633 -2.481 -4.755 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.322 -5.109 -3.529 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.616 -4.711 -3.527 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.592 -5.484 -5.670 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.359 -3.968 -6.099 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.048 -5.270 -6.925 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.545 -5.440 -5.254 1.00 0.00 H new ATOM 0 HE ARG A 6 9.632 -7.431 -5.502 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.533 -6.573 -7.399 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.832 -8.236 -7.914 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.024 -9.543 -6.161 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.397 -9.926 -7.204 1.00 0.00 H new ATOM 103 N LEU A 7 9.851 -2.233 -1.568 1.00 0.00 N ATOM 104 CA LEU A 7 9.242 -1.698 -0.362 1.00 0.00 C ATOM 105 C LEU A 7 8.504 -0.400 -0.701 1.00 0.00 C ATOM 106 O LEU A 7 7.402 -0.162 -0.207 1.00 0.00 O ATOM 107 CB LEU A 7 10.289 -1.539 0.742 1.00 0.00 C ATOM 108 CG LEU A 7 9.810 -0.861 2.028 1.00 0.00 C ATOM 109 CD1 LEU A 7 9.710 -1.869 3.175 1.00 0.00 C ATOM 110 CD2 LEU A 7 10.703 0.328 2.385 1.00 0.00 C ATOM 0 H LEU A 7 10.852 -2.417 -1.495 1.00 0.00 H new ATOM 0 HA LEU A 7 8.501 -2.394 0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.672 -2.527 0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.125 -0.966 0.342 1.00 0.00 H new ATOM 0 HG LEU A 7 8.807 -0.470 1.856 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.368 -1.361 4.077 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.002 -2.654 2.909 1.00 0.00 H new ATOM 0 HD13 LEU A 7 10.689 -2.311 3.357 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.341 0.792 3.302 1.00 0.00 H new ATOM 0 HD22 LEU A 7 11.727 -0.017 2.532 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.679 1.057 1.575 1.00 0.00 H new ATOM 122 N VAL A 8 9.140 0.403 -1.540 1.00 0.00 N ATOM 123 CA VAL A 8 8.558 1.670 -1.950 1.00 0.00 C ATOM 124 C VAL A 8 7.204 1.412 -2.613 1.00 0.00 C ATOM 125 O VAL A 8 6.173 1.876 -2.129 1.00 0.00 O ATOM 126 CB VAL A 8 9.533 2.425 -2.855 1.00 0.00 C ATOM 127 CG1 VAL A 8 8.901 3.712 -3.389 1.00 0.00 C ATOM 128 CG2 VAL A 8 10.843 2.721 -2.122 1.00 0.00 C ATOM 0 H VAL A 8 10.053 0.201 -1.948 1.00 0.00 H new ATOM 0 HA VAL A 8 8.380 2.307 -1.084 1.00 0.00 H new ATOM 0 HB VAL A 8 9.763 1.786 -3.708 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.615 4.230 -4.029 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.008 3.467 -3.965 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.629 4.357 -2.554 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.519 3.258 -2.787 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.638 3.332 -1.243 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.307 1.784 -1.813 1.00 0.00 H new ATOM 138 N LEU A 9 7.250 0.673 -3.712 1.00 0.00 N ATOM 139 CA LEU A 9 6.039 0.349 -4.447 1.00 0.00 C ATOM 140 C LEU A 9 5.013 -0.258 -3.488 1.00 0.00 C ATOM 141 O LEU A 9 3.815 -0.246 -3.767 1.00 0.00 O ATOM 142 CB LEU A 9 6.364 -0.546 -5.646 1.00 0.00 C ATOM 143 CG LEU A 9 6.256 0.114 -7.023 1.00 0.00 C ATOM 144 CD1 LEU A 9 6.825 -0.796 -8.113 1.00 0.00 C ATOM 145 CD2 LEU A 9 4.815 0.532 -7.319 1.00 0.00 C ATOM 0 H LEU A 9 8.107 0.289 -4.111 1.00 0.00 H new ATOM 0 HA LEU A 9 5.592 1.252 -4.863 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.378 -0.927 -5.526 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.696 -1.407 -5.624 1.00 0.00 H new ATOM 0 HG LEU A 9 6.859 1.022 -7.015 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.736 -0.303 -9.081 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.875 -1.000 -7.905 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.270 -1.734 -8.131 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.766 0.998 -8.303 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.170 -0.347 -7.301 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.480 1.243 -6.564 1.00 0.00 H new ATOM 157 N PHE A 10 5.520 -0.774 -2.378 1.00 0.00 N ATOM 158 CA PHE A 10 4.662 -1.385 -1.376 1.00 0.00 C ATOM 159 C PHE A 10 4.118 -0.334 -0.407 1.00 0.00 C ATOM 160 O PHE A 10 3.089 -0.548 0.233 1.00 0.00 O ATOM 161 CB PHE A 10 5.523 -2.382 -0.598 1.00 0.00 C ATOM 162 CG PHE A 10 4.854 -3.740 -0.377 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.958 -4.712 -1.323 1.00 0.00 C ATOM 164 CD2 PHE A 10 4.157 -3.977 0.766 1.00 0.00 C ATOM 165 CE1 PHE A 10 4.338 -5.972 -1.118 1.00 0.00 C ATOM 166 CE2 PHE A 10 3.537 -5.237 0.971 1.00 0.00 C ATOM 167 CZ PHE A 10 3.640 -6.209 0.025 1.00 0.00 C ATOM 0 H PHE A 10 6.514 -0.782 -2.150 1.00 0.00 H new ATOM 0 HA PHE A 10 3.813 -1.870 -1.858 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.460 -2.533 -1.134 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.775 -1.951 0.371 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.513 -4.525 -2.231 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.075 -3.206 1.518 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.420 -6.743 -1.870 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.983 -5.424 1.879 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.168 -7.168 0.181 1.00 0.00 H new ATOM 177 N VAL A 11 4.832 0.780 -0.330 1.00 0.00 N ATOM 178 CA VAL A 11 4.434 1.865 0.551 1.00 0.00 C ATOM 179 C VAL A 11 3.224 2.583 -0.048 1.00 0.00 C ATOM 180 O VAL A 11 2.320 2.996 0.677 1.00 0.00 O ATOM 181 CB VAL A 11 5.620 2.798 0.801 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.589 3.992 -0.155 1.00 0.00 C ATOM 183 CG2 VAL A 11 5.654 3.263 2.259 1.00 0.00 C ATOM 0 H VAL A 11 5.684 0.954 -0.863 1.00 0.00 H new ATOM 0 HA VAL A 11 4.133 1.477 1.524 1.00 0.00 H new ATOM 0 HB VAL A 11 6.534 2.237 0.607 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.443 4.640 0.044 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.636 3.636 -1.184 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.666 4.553 -0.007 1.00 0.00 H new ATOM 0 HG21 VAL A 11 6.507 3.925 2.410 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.733 3.798 2.492 1.00 0.00 H new ATOM 0 HG23 VAL A 11 5.746 2.397 2.915 1.00 0.00 H new ATOM 193 N LYS A 12 3.245 2.712 -1.366 1.00 0.00 N ATOM 194 CA LYS A 12 2.160 3.374 -2.071 1.00 0.00 C ATOM 195 C LYS A 12 0.898 2.513 -1.982 1.00 0.00 C ATOM 196 O LYS A 12 -0.206 3.036 -1.840 1.00 0.00 O ATOM 197 CB LYS A 12 2.577 3.706 -3.506 1.00 0.00 C ATOM 198 CG LYS A 12 1.960 5.029 -3.964 1.00 0.00 C ATOM 199 CD LYS A 12 0.445 4.896 -4.136 1.00 0.00 C ATOM 200 CE LYS A 12 -0.299 5.841 -3.189 1.00 0.00 C ATOM 201 NZ LYS A 12 -0.689 7.081 -3.896 1.00 0.00 N ATOM 0 H LYS A 12 3.996 2.369 -1.965 1.00 0.00 H new ATOM 0 HA LYS A 12 1.928 4.330 -1.601 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.664 3.767 -3.568 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.264 2.904 -4.174 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.180 5.809 -3.235 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.411 5.338 -4.907 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.171 5.119 -5.167 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.142 3.867 -3.941 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.186 5.346 -2.794 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.335 6.085 -2.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.193 7.711 -3.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.163 7.560 -4.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.312 6.844 -4.695 1.00 0.00 H new ATOM 215 N ARG A 13 1.105 1.207 -2.067 1.00 0.00 N ATOM 216 CA ARG A 13 -0.002 0.268 -1.996 1.00 0.00 C ATOM 217 C ARG A 13 -0.392 0.015 -0.539 1.00 0.00 C ATOM 218 O ARG A 13 -1.360 -0.693 -0.265 1.00 0.00 O ATOM 219 CB ARG A 13 0.361 -1.062 -2.659 1.00 0.00 C ATOM 220 CG ARG A 13 0.674 -0.868 -4.143 1.00 0.00 C ATOM 221 CD ARG A 13 -0.313 0.106 -4.789 1.00 0.00 C ATOM 222 NE ARG A 13 -0.406 -0.157 -6.243 1.00 0.00 N ATOM 223 CZ ARG A 13 -1.456 0.202 -7.011 1.00 0.00 C ATOM 224 NH1 ARG A 13 -2.513 0.844 -6.470 1.00 0.00 N ATOM 225 NH2 ARG A 13 -1.434 -0.083 -8.300 1.00 0.00 N ATOM 0 H ARG A 13 2.022 0.777 -2.184 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.845 0.708 -2.529 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.223 -1.499 -2.156 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.464 -1.765 -2.547 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.690 -0.491 -4.258 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.631 -1.829 -4.656 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.295 0.000 -4.328 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.011 1.132 -4.617 1.00 0.00 H new ATOM 0 HE ARG A 13 0.372 -0.640 -6.692 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.522 1.061 -5.473 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.302 1.112 -7.058 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.631 -0.568 -8.702 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.220 0.181 -8.894 1.00 0.00 H new ATOM 238 N TYR A 14 0.382 0.606 0.359 1.00 0.00 N ATOM 239 CA TYR A 14 0.129 0.454 1.781 1.00 0.00 C ATOM 240 C TYR A 14 -0.812 1.547 2.292 1.00 0.00 C ATOM 241 O TYR A 14 -1.587 1.320 3.219 1.00 0.00 O ATOM 242 CB TYR A 14 1.488 0.606 2.469 1.00 0.00 C ATOM 243 CG TYR A 14 1.471 1.538 3.682 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.564 1.327 4.701 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.361 2.589 3.758 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.547 2.203 5.843 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.346 3.466 4.901 1.00 0.00 C ATOM 248 CZ TYR A 14 1.440 3.230 5.886 1.00 0.00 C ATOM 249 OH TYR A 14 1.423 4.058 6.965 1.00 0.00 O ATOM 0 H TYR A 14 1.185 1.191 0.129 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.340 -0.509 1.986 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.836 -0.378 2.784 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.210 0.982 1.745 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.133 0.504 4.641 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.070 2.755 2.960 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.158 2.049 6.647 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.039 4.292 4.973 1.00 0.00 H new ATOM 0 HH TYR A 14 2.115 4.744 6.862 1.00 0.00 H new ATOM 259 N VAL A 15 -0.713 2.709 1.664 1.00 0.00 N ATOM 260 CA VAL A 15 -1.546 3.838 2.043 1.00 0.00 C ATOM 261 C VAL A 15 -2.847 3.799 1.240 1.00 0.00 C ATOM 262 O VAL A 15 -3.849 4.386 1.644 1.00 0.00 O ATOM 263 CB VAL A 15 -0.771 5.145 1.862 1.00 0.00 C ATOM 264 CG1 VAL A 15 -1.308 6.234 2.792 1.00 0.00 C ATOM 265 CG2 VAL A 15 0.728 4.928 2.079 1.00 0.00 C ATOM 0 H VAL A 15 -0.069 2.893 0.895 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.813 3.778 3.098 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.915 5.481 0.835 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.740 7.152 2.643 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.359 6.417 2.569 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.208 5.910 3.828 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.256 5.872 1.944 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.899 4.557 3.090 1.00 0.00 H new ATOM 0 HG23 VAL A 15 1.098 4.200 1.358 1.00 0.00 H new ATOM 275 N ARG A 16 -2.790 3.099 0.115 1.00 0.00 N ATOM 276 CA ARG A 16 -3.951 2.975 -0.749 1.00 0.00 C ATOM 277 C ARG A 16 -4.854 1.839 -0.265 1.00 0.00 C ATOM 278 O ARG A 16 -6.048 1.821 -0.560 1.00 0.00 O ATOM 279 CB ARG A 16 -3.535 2.705 -2.197 1.00 0.00 C ATOM 280 CG ARG A 16 -4.728 2.840 -3.145 1.00 0.00 C ATOM 281 CD ARG A 16 -4.899 4.288 -3.609 1.00 0.00 C ATOM 282 NE ARG A 16 -4.220 4.485 -4.909 1.00 0.00 N ATOM 283 CZ ARG A 16 -4.768 4.175 -6.104 1.00 0.00 C ATOM 284 NH1 ARG A 16 -6.008 3.647 -6.173 1.00 0.00 N ATOM 285 NH2 ARG A 16 -4.070 4.394 -7.203 1.00 0.00 N ATOM 0 H ARG A 16 -1.957 2.612 -0.217 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.495 3.919 -0.710 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.752 3.404 -2.490 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.114 1.703 -2.277 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.585 2.192 -4.010 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.636 2.506 -2.643 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -5.959 4.526 -3.703 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.484 4.968 -2.866 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.279 4.880 -4.902 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.539 3.479 -5.319 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.414 3.416 -7.080 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.133 4.791 -7.141 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.468 4.166 -8.114 1.00 0.00 H new ATOM 298 N LYS A 17 -4.249 0.918 0.470 1.00 0.00 N ATOM 299 CA LYS A 17 -4.983 -0.220 0.998 1.00 0.00 C ATOM 300 C LYS A 17 -5.466 0.103 2.414 1.00 0.00 C ATOM 301 O LYS A 17 -6.413 -0.509 2.905 1.00 0.00 O ATOM 302 CB LYS A 17 -4.136 -1.491 0.911 1.00 0.00 C ATOM 303 CG LYS A 17 -5.016 -2.720 0.671 1.00 0.00 C ATOM 304 CD LYS A 17 -5.071 -3.074 -0.816 1.00 0.00 C ATOM 305 CE LYS A 17 -6.282 -3.954 -1.127 1.00 0.00 C ATOM 306 NZ LYS A 17 -6.949 -3.498 -2.367 1.00 0.00 N ATOM 0 H LYS A 17 -3.258 0.936 0.713 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.870 -0.415 0.395 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.411 -1.395 0.103 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.570 -1.619 1.834 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.626 -3.567 1.236 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.023 -2.528 1.040 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.119 -2.161 -1.409 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.157 -3.593 -1.104 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.966 -4.991 -1.237 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.986 -3.922 -0.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.769 -4.106 -2.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.267 -2.515 -2.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.280 -3.552 -3.161 1.00 0.00 H new ATOM 320 N MET A 18 -4.792 1.063 3.030 1.00 0.00 N ATOM 321 CA MET A 18 -5.140 1.474 4.379 1.00 0.00 C ATOM 322 C MET A 18 -6.466 2.238 4.395 1.00 0.00 C ATOM 323 O MET A 18 -7.322 1.984 5.240 1.00 0.00 O ATOM 324 CB MET A 18 -4.031 2.364 4.943 1.00 0.00 C ATOM 325 CG MET A 18 -4.361 2.815 6.368 1.00 0.00 C ATOM 326 SD MET A 18 -2.945 2.576 7.427 1.00 0.00 S ATOM 327 CE MET A 18 -2.420 4.269 7.631 1.00 0.00 C ATOM 0 H MET A 18 -4.007 1.568 2.619 1.00 0.00 H new ATOM 0 HA MET A 18 -5.250 0.581 4.994 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.086 1.820 4.939 1.00 0.00 H new ATOM 0 HB3 MET A 18 -3.899 3.236 4.303 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.652 3.865 6.368 1.00 0.00 H new ATOM 0 HG3 MET A 18 -5.211 2.249 6.750 1.00 0.00 H new ATOM 0 HE1 MET A 18 -1.453 4.292 8.134 1.00 0.00 H new ATOM 0 HE2 MET A 18 -2.331 4.743 6.653 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.154 4.808 8.230 1.00 0.00 H new ATOM 337 N ARG A 19 -6.593 3.159 3.451 1.00 0.00 N ATOM 338 CA ARG A 19 -7.800 3.960 3.345 1.00 0.00 C ATOM 339 C ARG A 19 -8.752 3.354 2.312 1.00 0.00 C ATOM 340 O ARG A 19 -8.844 3.842 1.187 1.00 0.00 O ATOM 341 CB ARG A 19 -7.471 5.399 2.943 1.00 0.00 C ATOM 342 CG ARG A 19 -7.431 6.316 4.168 1.00 0.00 C ATOM 343 CD ARG A 19 -6.060 6.270 4.843 1.00 0.00 C ATOM 344 NE ARG A 19 -6.217 6.024 6.294 1.00 0.00 N ATOM 345 CZ ARG A 19 -5.319 6.404 7.228 1.00 0.00 C ATOM 346 NH1 ARG A 19 -4.191 7.052 6.870 1.00 0.00 N ATOM 347 NH2 ARG A 19 -5.562 6.132 8.496 1.00 0.00 N ATOM 0 H ARG A 19 -5.880 3.368 2.753 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.280 3.968 4.324 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.508 5.427 2.432 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.217 5.763 2.237 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.659 7.339 3.868 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.200 6.013 4.878 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.452 5.483 4.396 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.534 7.211 4.680 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.056 5.537 6.608 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.011 7.258 5.887 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.518 7.336 7.582 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.417 5.642 8.758 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.894 6.412 9.215 1.00 0.00 H new ATOM 360 N LYS A 20 -9.436 2.301 2.731 1.00 0.00 N ATOM 361 CA LYS A 20 -10.378 1.623 1.857 1.00 0.00 C ATOM 362 C LYS A 20 -11.334 2.651 1.249 1.00 0.00 C ATOM 363 O LYS A 20 -11.725 3.610 1.914 1.00 0.00 O ATOM 364 CB LYS A 20 -11.086 0.492 2.605 1.00 0.00 C ATOM 365 CG LYS A 20 -12.048 1.049 3.658 1.00 0.00 C ATOM 366 CD LYS A 20 -11.881 0.320 4.993 1.00 0.00 C ATOM 367 CE LYS A 20 -11.052 1.153 5.972 1.00 0.00 C ATOM 368 NZ LYS A 20 -10.297 0.273 6.891 1.00 0.00 N ATOM 0 H LYS A 20 -9.357 1.900 3.665 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.853 1.146 1.029 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.635 -0.129 1.897 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -10.347 -0.150 3.085 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -11.865 2.115 3.796 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -13.075 0.945 3.309 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.861 0.114 5.424 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.397 -0.642 4.828 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.361 1.792 5.421 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.707 1.810 6.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.740 0.855 7.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.962 -0.318 7.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.658 -0.337 6.341 1.00 0.00 H new ATOM 382 N LEU A 21 -11.684 2.417 -0.007 1.00 0.00 N ATOM 383 CA LEU A 21 -12.586 3.312 -0.711 1.00 0.00 C ATOM 384 C LEU A 21 -13.045 2.646 -2.011 1.00 0.00 C ATOM 385 O LEU A 21 -14.230 2.360 -2.181 1.00 0.00 O ATOM 386 CB LEU A 21 -11.932 4.680 -0.920 1.00 0.00 C ATOM 387 CG LEU A 21 -12.845 5.894 -0.740 1.00 0.00 C ATOM 388 CD1 LEU A 21 -12.446 6.701 0.497 1.00 0.00 C ATOM 389 CD2 LEU A 21 -12.866 6.755 -2.005 1.00 0.00 C ATOM 0 H LEU A 21 -11.359 1.621 -0.555 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.478 3.500 -0.114 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.097 4.772 -0.225 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -11.514 4.711 -1.926 1.00 0.00 H new ATOM 0 HG LEU A 21 -13.862 5.537 -0.576 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -13.111 7.558 0.602 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.524 6.071 1.383 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.419 7.049 0.388 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -13.522 7.612 -1.851 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -11.857 7.105 -2.223 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.234 6.162 -2.843 1.00 0.00 H new ATOM 401 N LYS A 22 -12.084 2.419 -2.893 1.00 0.00 N ATOM 402 CA LYS A 22 -12.375 1.793 -4.173 1.00 0.00 C ATOM 403 C LYS A 22 -11.247 0.822 -4.528 1.00 0.00 C ATOM 404 O LYS A 22 -10.071 1.156 -4.393 1.00 0.00 O ATOM 405 CB LYS A 22 -12.633 2.855 -5.243 1.00 0.00 C ATOM 406 CG LYS A 22 -11.358 3.640 -5.555 1.00 0.00 C ATOM 407 CD LYS A 22 -11.563 5.138 -5.314 1.00 0.00 C ATOM 408 CE LYS A 22 -10.692 5.969 -6.258 1.00 0.00 C ATOM 409 NZ LYS A 22 -9.371 6.234 -5.645 1.00 0.00 N ATOM 0 H LYS A 22 -11.103 2.657 -2.748 1.00 0.00 H new ATOM 0 HA LYS A 22 -13.293 1.208 -4.112 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -13.003 2.379 -6.151 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -13.411 3.538 -4.902 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.541 3.276 -4.932 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.067 3.471 -6.592 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.612 5.394 -5.462 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.319 5.380 -4.280 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.562 5.440 -7.202 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.189 6.912 -6.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.792 6.799 -6.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.500 6.757 -4.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.892 5.332 -5.450 1.00 0.00 H new ATOM 423 N LEU A 23 -11.646 -0.359 -4.976 1.00 0.00 N ATOM 424 CA LEU A 23 -10.683 -1.381 -5.352 1.00 0.00 C ATOM 425 C LEU A 23 -11.192 -2.124 -6.588 1.00 0.00 C ATOM 426 O LEU A 23 -10.463 -2.915 -7.186 1.00 0.00 O ATOM 427 CB LEU A 23 -10.381 -2.296 -4.165 1.00 0.00 C ATOM 428 CG LEU A 23 -11.526 -3.204 -3.709 1.00 0.00 C ATOM 429 CD1 LEU A 23 -11.363 -4.616 -4.275 1.00 0.00 C ATOM 430 CD2 LEU A 23 -11.650 -3.208 -2.185 1.00 0.00 C ATOM 0 H LEU A 23 -12.623 -0.631 -5.087 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.730 -0.926 -5.623 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -9.527 -2.923 -4.423 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -10.078 -1.676 -3.322 1.00 0.00 H new ATOM 0 HG LEU A 23 -12.459 -2.803 -4.106 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -12.189 -5.241 -3.936 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -11.363 -4.574 -5.364 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -10.421 -5.040 -3.928 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -12.471 -3.861 -1.888 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -10.721 -3.571 -1.745 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -11.847 -2.195 -1.833 1.00 0.00 H new TER 442 LEU A 23