USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 265 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -176:sc=-0.00348 (180deg=-0.0462) USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 1.28 (180deg=1.15) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.0062) USER MOD Single : A 22 LYS NZ :NH3+ 147:sc= 1.32 (180deg=-0.929!) USER MOD Single : A 24 LYS NZ :NH3+ 140:sc= -1.09 (180deg=-2.82!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -171:sc= 1.22 (180deg=0.865) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 24:sc= 0.698 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 7.514 -12.357 1.741 1.00 0.00 N ATOM 2 CA ASP A 1 7.834 -11.549 0.561 1.00 0.00 C ATOM 3 C ASP A 1 7.047 -10.282 0.584 1.00 0.00 C ATOM 4 O ASP A 1 5.825 -10.294 0.615 1.00 0.00 O ATOM 5 CB ASP A 1 7.570 -12.319 -0.730 1.00 0.00 C ATOM 6 CG ASP A 1 7.765 -11.491 -1.986 1.00 0.00 C ATOM 7 OD1 ASP A 1 8.915 -11.106 -2.297 1.00 0.00 O ATOM 8 OD2 ASP A 1 6.780 -11.256 -2.715 1.00 0.00 O ATOM 0 H1 ASP A 1 8.066 -13.238 1.718 1.00 0.00 H new ATOM 0 H2 ASP A 1 7.750 -11.823 2.602 1.00 0.00 H new ATOM 0 H3 ASP A 1 6.499 -12.584 1.741 1.00 0.00 H new ATOM 0 HA ASP A 1 8.897 -11.310 0.590 1.00 0.00 H new ATOM 0 HB2 ASP A 1 8.233 -13.183 -0.769 1.00 0.00 H new ATOM 0 HB3 ASP A 1 6.549 -12.701 -0.712 1.00 0.00 H new ATOM 15 N CYS A 2 7.744 -9.204 0.580 1.00 0.00 N ATOM 16 CA CYS A 2 7.155 -7.907 0.652 1.00 0.00 C ATOM 17 C CYS A 2 7.090 -7.269 -0.696 1.00 0.00 C ATOM 18 O CYS A 2 7.767 -7.703 -1.652 1.00 0.00 O ATOM 19 CB CYS A 2 7.958 -7.043 1.588 1.00 0.00 C ATOM 20 SG CYS A 2 9.755 -7.109 1.293 1.00 0.00 S ATOM 0 H CYS A 2 8.762 -9.194 0.526 1.00 0.00 H new ATOM 0 HA CYS A 2 6.137 -8.011 1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.622 -6.011 1.493 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.756 -7.351 2.614 1.00 0.00 H new ATOM 25 N ARG A 3 6.289 -6.260 -0.774 1.00 0.00 N ATOM 26 CA ARG A 3 6.116 -5.499 -1.969 1.00 0.00 C ATOM 27 C ARG A 3 7.248 -4.524 -2.111 1.00 0.00 C ATOM 28 O ARG A 3 7.607 -3.812 -1.148 1.00 0.00 O ATOM 29 CB ARG A 3 4.816 -4.708 -1.925 1.00 0.00 C ATOM 30 CG ARG A 3 3.553 -5.521 -1.829 1.00 0.00 C ATOM 31 CD ARG A 3 3.299 -6.339 -3.077 1.00 0.00 C ATOM 32 NE ARG A 3 2.002 -7.013 -3.000 1.00 0.00 N ATOM 33 CZ ARG A 3 1.618 -8.068 -3.725 1.00 0.00 C ATOM 34 NH1 ARG A 3 2.417 -8.581 -4.661 1.00 0.00 N ATOM 35 NH2 ARG A 3 0.412 -8.587 -3.524 1.00 0.00 N ATOM 0 H ARG A 3 5.723 -5.933 0.009 1.00 0.00 H new ATOM 0 HA ARG A 3 6.092 -6.192 -2.810 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.854 -4.031 -1.072 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.759 -4.090 -2.821 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.617 -6.186 -0.968 1.00 0.00 H new ATOM 0 HG3 ARG A 3 2.708 -4.855 -1.655 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.326 -5.692 -3.954 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.091 -7.077 -3.201 1.00 0.00 H new ATOM 0 HE ARG A 3 1.328 -6.643 -2.330 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.334 -8.168 -4.831 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.111 -9.386 -5.207 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -0.208 -8.180 -2.824 1.00 0.00 H new ATOM 0 HH22 ARG A 3 0.106 -9.392 -4.070 1.00 0.00 H new ATOM 49 N TYR A 4 7.817 -4.500 -3.266 1.00 0.00 N ATOM 50 CA TYR A 4 8.798 -3.562 -3.596 1.00 0.00 C ATOM 51 C TYR A 4 8.095 -2.351 -4.217 1.00 0.00 C ATOM 52 O TYR A 4 6.884 -2.169 -4.015 1.00 0.00 O ATOM 53 CB TYR A 4 9.787 -4.190 -4.548 1.00 0.00 C ATOM 54 CG TYR A 4 10.705 -5.232 -3.932 1.00 0.00 C ATOM 55 CD1 TYR A 4 10.632 -6.560 -4.315 1.00 0.00 C ATOM 56 CD2 TYR A 4 11.673 -4.876 -2.991 1.00 0.00 C ATOM 57 CE1 TYR A 4 11.495 -7.504 -3.790 1.00 0.00 C ATOM 58 CE2 TYR A 4 12.529 -5.818 -2.460 1.00 0.00 C ATOM 59 CZ TYR A 4 12.439 -7.126 -2.866 1.00 0.00 C ATOM 60 OH TYR A 4 13.316 -8.070 -2.352 1.00 0.00 O ATOM 0 H TYR A 4 7.598 -5.155 -4.017 1.00 0.00 H new ATOM 0 HA TYR A 4 9.354 -3.236 -2.717 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.236 -4.653 -5.366 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.400 -3.401 -4.983 1.00 0.00 H new ATOM 0 HD1 TYR A 4 9.888 -6.864 -5.036 1.00 0.00 H new ATOM 0 HD2 TYR A 4 11.753 -3.847 -2.674 1.00 0.00 H new ATOM 0 HE1 TYR A 4 11.427 -8.535 -4.105 1.00 0.00 H new ATOM 0 HE2 TYR A 4 13.267 -5.528 -1.727 1.00 0.00 H new ATOM 0 HH TYR A 4 13.921 -7.640 -1.712 1.00 0.00 H new ATOM 70 N MET A 5 8.801 -1.546 -4.973 1.00 0.00 N ATOM 71 CA MET A 5 8.222 -0.321 -5.473 1.00 0.00 C ATOM 72 C MET A 5 7.202 -0.633 -6.539 1.00 0.00 C ATOM 73 O MET A 5 7.410 -1.525 -7.363 1.00 0.00 O ATOM 74 CB MET A 5 9.296 0.641 -5.999 1.00 0.00 C ATOM 75 CG MET A 5 8.835 2.082 -6.018 1.00 0.00 C ATOM 76 SD MET A 5 10.061 3.231 -6.652 1.00 0.00 S ATOM 77 CE MET A 5 9.380 4.771 -6.040 1.00 0.00 C ATOM 0 H MET A 5 9.767 -1.713 -5.254 1.00 0.00 H new ATOM 0 HA MET A 5 7.723 0.183 -4.645 1.00 0.00 H new ATOM 0 HB2 MET A 5 10.187 0.558 -5.377 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.582 0.343 -7.008 1.00 0.00 H new ATOM 0 HG2 MET A 5 7.933 2.157 -6.626 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.562 2.379 -5.005 1.00 0.00 H new ATOM 0 HE1 MET A 5 9.981 5.605 -6.404 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.355 4.881 -6.393 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.389 4.765 -4.950 1.00 0.00 H new ATOM 87 N PHE A 6 6.074 0.074 -6.466 1.00 0.00 N ATOM 88 CA PHE A 6 4.921 -0.074 -7.370 1.00 0.00 C ATOM 89 C PHE A 6 4.093 -1.302 -7.013 1.00 0.00 C ATOM 90 O PHE A 6 3.093 -1.617 -7.677 1.00 0.00 O ATOM 91 CB PHE A 6 5.304 -0.052 -8.867 1.00 0.00 C ATOM 92 CG PHE A 6 6.005 1.207 -9.290 1.00 0.00 C ATOM 93 CD1 PHE A 6 5.286 2.328 -9.648 1.00 0.00 C ATOM 94 CD2 PHE A 6 7.386 1.265 -9.320 1.00 0.00 C ATOM 95 CE1 PHE A 6 5.934 3.486 -10.029 1.00 0.00 C ATOM 96 CE2 PHE A 6 8.041 2.410 -9.695 1.00 0.00 C ATOM 97 CZ PHE A 6 7.315 3.528 -10.051 1.00 0.00 C ATOM 0 H PHE A 6 5.928 0.790 -5.755 1.00 0.00 H new ATOM 0 HA PHE A 6 4.299 0.808 -7.216 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.947 -0.906 -9.081 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.402 -0.174 -9.466 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.207 2.300 -9.630 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.959 0.393 -9.043 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.362 4.358 -10.310 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.121 2.437 -9.712 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.825 4.433 -10.346 1.00 0.00 H new ATOM 107 N GLY A 7 4.500 -1.983 -5.957 1.00 0.00 N ATOM 108 CA GLY A 7 3.746 -3.089 -5.453 1.00 0.00 C ATOM 109 C GLY A 7 2.577 -2.578 -4.653 1.00 0.00 C ATOM 110 O GLY A 7 2.703 -1.566 -3.979 1.00 0.00 O ATOM 0 H GLY A 7 5.354 -1.779 -5.438 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.393 -3.708 -6.278 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.379 -3.720 -4.829 1.00 0.00 H new ATOM 114 N ASP A 8 1.459 -3.250 -4.750 1.00 0.00 N ATOM 115 CA ASP A 8 0.208 -2.840 -4.089 1.00 0.00 C ATOM 116 C ASP A 8 0.307 -2.994 -2.608 1.00 0.00 C ATOM 117 O ASP A 8 0.922 -3.939 -2.119 1.00 0.00 O ATOM 118 CB ASP A 8 -0.934 -3.678 -4.617 1.00 0.00 C ATOM 119 CG ASP A 8 -2.288 -3.363 -4.014 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.626 -3.902 -2.944 1.00 0.00 O ATOM 121 OD2 ASP A 8 -3.050 -2.597 -4.617 1.00 0.00 O ATOM 0 H ASP A 8 1.372 -4.110 -5.292 1.00 0.00 H new ATOM 0 HA ASP A 8 0.028 -1.787 -4.308 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.994 -3.545 -5.697 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.708 -4.729 -4.437 1.00 0.00 H new ATOM 126 N CYS A 9 -0.302 -2.111 -1.891 1.00 0.00 N ATOM 127 CA CYS A 9 -0.184 -2.152 -0.474 1.00 0.00 C ATOM 128 C CYS A 9 -1.393 -1.553 0.210 1.00 0.00 C ATOM 129 O CYS A 9 -2.145 -0.775 -0.392 1.00 0.00 O ATOM 130 CB CYS A 9 1.071 -1.398 -0.079 1.00 0.00 C ATOM 131 SG CYS A 9 1.035 0.395 -0.474 1.00 0.00 S ATOM 0 H CYS A 9 -0.882 -1.357 -2.260 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.122 -3.192 -0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.230 -1.518 0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.926 -1.851 -0.581 1.00 0.00 H new ATOM 136 N GLU A 10 -1.609 -1.972 1.438 1.00 0.00 N ATOM 137 CA GLU A 10 -2.606 -1.385 2.295 1.00 0.00 C ATOM 138 C GLU A 10 -1.898 -0.705 3.446 1.00 0.00 C ATOM 139 O GLU A 10 -2.306 0.362 3.908 1.00 0.00 O ATOM 140 CB GLU A 10 -3.543 -2.444 2.854 1.00 0.00 C ATOM 141 CG GLU A 10 -4.500 -3.061 1.857 1.00 0.00 C ATOM 142 CD GLU A 10 -5.524 -2.076 1.367 1.00 0.00 C ATOM 143 OE1 GLU A 10 -5.564 -1.790 0.162 1.00 0.00 O ATOM 144 OE2 GLU A 10 -6.326 -1.564 2.191 1.00 0.00 O ATOM 0 H GLU A 10 -1.091 -2.737 1.870 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.197 -0.675 1.716 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.942 -3.240 3.294 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.124 -2.000 3.662 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.937 -3.449 1.008 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.006 -3.909 2.319 1.00 0.00 H new ATOM 151 N LYS A 11 -0.823 -1.329 3.895 1.00 0.00 N ATOM 152 CA LYS A 11 -0.056 -0.845 4.995 1.00 0.00 C ATOM 153 C LYS A 11 1.404 -0.944 4.659 1.00 0.00 C ATOM 154 O LYS A 11 1.780 -1.632 3.704 1.00 0.00 O ATOM 155 CB LYS A 11 -0.389 -1.659 6.253 1.00 0.00 C ATOM 156 CG LYS A 11 -0.264 -3.175 6.079 1.00 0.00 C ATOM 157 CD LYS A 11 -0.829 -3.935 7.270 1.00 0.00 C ATOM 158 CE LYS A 11 -0.606 -5.448 7.161 1.00 0.00 C ATOM 159 NZ LYS A 11 -1.167 -6.039 5.923 1.00 0.00 N ATOM 0 H LYS A 11 -0.466 -2.195 3.491 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.299 0.199 5.191 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.271 -1.343 7.060 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.407 -1.424 6.564 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.788 -3.480 5.173 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.785 -3.439 5.945 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.364 -3.568 8.185 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.897 -3.733 7.352 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.464 -5.654 7.200 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.057 -5.937 8.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.119 -7.076 5.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.158 -5.744 5.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.618 -5.712 5.103 1.00 0.00 H new ATOM 173 N ASP A 12 2.230 -0.308 5.459 1.00 0.00 N ATOM 174 CA ASP A 12 3.697 -0.290 5.226 1.00 0.00 C ATOM 175 C ASP A 12 4.296 -1.639 5.417 1.00 0.00 C ATOM 176 O ASP A 12 5.370 -1.931 4.904 1.00 0.00 O ATOM 177 CB ASP A 12 4.429 0.704 6.127 1.00 0.00 C ATOM 178 CG ASP A 12 4.219 2.119 5.727 1.00 0.00 C ATOM 179 OD1 ASP A 12 3.401 2.802 6.347 1.00 0.00 O ATOM 180 OD2 ASP A 12 4.849 2.568 4.764 1.00 0.00 O ATOM 0 H ASP A 12 1.931 0.211 6.285 1.00 0.00 H new ATOM 0 HA ASP A 12 3.823 0.027 4.191 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.092 0.570 7.155 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.496 0.483 6.110 1.00 0.00 H new ATOM 185 N GLU A 13 3.567 -2.484 6.112 1.00 0.00 N ATOM 186 CA GLU A 13 4.019 -3.822 6.428 1.00 0.00 C ATOM 187 C GLU A 13 4.026 -4.673 5.197 1.00 0.00 C ATOM 188 O GLU A 13 4.761 -5.648 5.104 1.00 0.00 O ATOM 189 CB GLU A 13 3.112 -4.446 7.457 1.00 0.00 C ATOM 190 CG GLU A 13 3.077 -3.674 8.767 1.00 0.00 C ATOM 191 CD GLU A 13 2.203 -4.308 9.814 1.00 0.00 C ATOM 192 OE1 GLU A 13 2.673 -5.214 10.532 1.00 0.00 O ATOM 193 OE2 GLU A 13 1.050 -3.879 9.979 1.00 0.00 O ATOM 0 H GLU A 13 2.640 -2.262 6.476 1.00 0.00 H new ATOM 0 HA GLU A 13 5.031 -3.757 6.827 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.102 -4.509 7.052 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.441 -5.467 7.652 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.092 -3.588 9.156 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.722 -2.662 8.574 1.00 0.00 H new ATOM 200 N ASP A 14 3.222 -4.285 4.240 1.00 0.00 N ATOM 201 CA ASP A 14 3.115 -5.035 3.025 1.00 0.00 C ATOM 202 C ASP A 14 4.316 -4.747 2.160 1.00 0.00 C ATOM 203 O ASP A 14 4.763 -5.588 1.385 1.00 0.00 O ATOM 204 CB ASP A 14 1.840 -4.698 2.259 1.00 0.00 C ATOM 205 CG ASP A 14 0.566 -4.850 3.054 1.00 0.00 C ATOM 206 OD1 ASP A 14 -0.331 -3.973 2.947 1.00 0.00 O ATOM 207 OD2 ASP A 14 0.429 -5.826 3.821 1.00 0.00 O ATOM 0 H ASP A 14 2.634 -3.453 4.283 1.00 0.00 H new ATOM 0 HA ASP A 14 3.075 -6.093 3.282 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.908 -3.671 1.901 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.781 -5.339 1.379 1.00 0.00 H new ATOM 212 N CYS A 15 4.864 -3.572 2.329 1.00 0.00 N ATOM 213 CA CYS A 15 6.012 -3.166 1.579 1.00 0.00 C ATOM 214 C CYS A 15 7.240 -3.579 2.333 1.00 0.00 C ATOM 215 O CYS A 15 7.180 -3.860 3.545 1.00 0.00 O ATOM 216 CB CYS A 15 6.040 -1.649 1.398 1.00 0.00 C ATOM 217 SG CYS A 15 4.468 -0.939 0.837 1.00 0.00 S ATOM 0 H CYS A 15 4.524 -2.874 2.991 1.00 0.00 H new ATOM 0 HA CYS A 15 5.974 -3.635 0.596 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.318 -1.186 2.345 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.818 -1.394 0.679 1.00 0.00 H new ATOM 222 N CYS A 16 8.326 -3.678 1.638 1.00 0.00 N ATOM 223 CA CYS A 16 9.584 -3.939 2.244 1.00 0.00 C ATOM 224 C CYS A 16 10.001 -2.772 3.148 1.00 0.00 C ATOM 225 O CYS A 16 9.431 -1.668 3.087 1.00 0.00 O ATOM 226 CB CYS A 16 10.609 -4.208 1.176 1.00 0.00 C ATOM 227 SG CYS A 16 10.124 -5.548 0.044 1.00 0.00 S ATOM 0 H CYS A 16 8.362 -3.578 0.623 1.00 0.00 H new ATOM 0 HA CYS A 16 9.506 -4.824 2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.774 -3.297 0.601 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.558 -4.464 1.647 1.00 0.00 H new ATOM 232 N LYS A 17 11.030 -2.999 3.902 1.00 0.00 N ATOM 233 CA LYS A 17 11.455 -2.105 4.981 1.00 0.00 C ATOM 234 C LYS A 17 11.938 -0.796 4.453 1.00 0.00 C ATOM 235 O LYS A 17 11.557 0.267 4.938 1.00 0.00 O ATOM 236 CB LYS A 17 12.568 -2.744 5.779 1.00 0.00 C ATOM 237 CG LYS A 17 12.237 -4.112 6.303 1.00 0.00 C ATOM 238 CD LYS A 17 11.015 -4.077 7.197 1.00 0.00 C ATOM 239 CE LYS A 17 10.697 -5.435 7.780 1.00 0.00 C ATOM 240 NZ LYS A 17 9.431 -5.403 8.525 1.00 0.00 N ATOM 0 H LYS A 17 11.623 -3.822 3.798 1.00 0.00 H new ATOM 0 HA LYS A 17 10.587 -1.929 5.616 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.458 -2.812 5.153 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.818 -2.095 6.619 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.061 -4.791 5.469 1.00 0.00 H new ATOM 0 HG3 LYS A 17 13.087 -4.506 6.860 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.179 -3.365 8.006 1.00 0.00 H new ATOM 0 HD3 LYS A 17 10.159 -3.719 6.626 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.634 -6.173 6.980 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.505 -5.749 8.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.234 -6.347 8.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.502 -4.715 9.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.659 -5.125 7.886 1.00 0.00 H new ATOM 254 N HIS A 18 12.776 -0.881 3.475 1.00 0.00 N ATOM 255 CA HIS A 18 13.349 0.303 2.809 1.00 0.00 C ATOM 256 C HIS A 18 12.295 1.153 2.067 1.00 0.00 C ATOM 257 O HIS A 18 12.606 2.214 1.547 1.00 0.00 O ATOM 258 CB HIS A 18 14.472 -0.103 1.839 1.00 0.00 C ATOM 259 CG HIS A 18 15.671 -0.710 2.505 1.00 0.00 C ATOM 260 ND1 HIS A 18 16.044 -2.032 2.376 1.00 0.00 N ATOM 261 CD2 HIS A 18 16.600 -0.140 3.306 1.00 0.00 C ATOM 262 CE1 HIS A 18 17.157 -2.219 3.089 1.00 0.00 C ATOM 263 NE2 HIS A 18 17.539 -1.096 3.677 1.00 0.00 N ATOM 0 H HIS A 18 13.103 -1.768 3.092 1.00 0.00 H new ATOM 0 HA HIS A 18 13.760 0.925 3.604 1.00 0.00 H new ATOM 0 HB2 HIS A 18 14.073 -0.815 1.116 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.788 0.777 1.279 1.00 0.00 H new ATOM 0 HD2 HIS A 18 16.611 0.896 3.610 1.00 0.00 H new ATOM 0 HE1 HIS A 18 17.677 -3.162 3.175 1.00 0.00 H new ATOM 0 HE2 HIS A 18 18.353 -0.960 4.277 1.00 0.00 H new ATOM 271 N LEU A 19 11.068 0.705 2.042 1.00 0.00 N ATOM 272 CA LEU A 19 10.022 1.402 1.333 1.00 0.00 C ATOM 273 C LEU A 19 8.892 1.798 2.257 1.00 0.00 C ATOM 274 O LEU A 19 8.941 1.561 3.470 1.00 0.00 O ATOM 275 CB LEU A 19 9.471 0.548 0.178 1.00 0.00 C ATOM 276 CG LEU A 19 10.400 0.299 -1.011 1.00 0.00 C ATOM 277 CD1 LEU A 19 11.267 -0.929 -0.821 1.00 0.00 C ATOM 278 CD2 LEU A 19 9.610 0.210 -2.283 1.00 0.00 C ATOM 0 H LEU A 19 10.764 -0.149 2.509 1.00 0.00 H new ATOM 0 HA LEU A 19 10.466 2.309 0.922 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.175 -0.419 0.584 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.566 1.027 -0.195 1.00 0.00 H new ATOM 0 HG LEU A 19 11.077 1.151 -1.077 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.908 -1.061 -1.693 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.885 -0.804 0.068 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.633 -1.807 -0.701 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.286 0.033 -3.119 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.897 -0.612 -2.212 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.072 1.144 -2.443 1.00 0.00 H new ATOM 290 N GLY A 20 7.896 2.412 1.679 1.00 0.00 N ATOM 291 CA GLY A 20 6.737 2.828 2.384 1.00 0.00 C ATOM 292 C GLY A 20 5.536 2.770 1.489 1.00 0.00 C ATOM 293 O GLY A 20 5.665 2.892 0.270 1.00 0.00 O ATOM 0 H GLY A 20 7.877 2.637 0.684 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.583 2.189 3.253 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.874 3.844 2.755 1.00 0.00 H new ATOM 297 N CYS A 21 4.400 2.593 2.062 1.00 0.00 N ATOM 298 CA CYS A 21 3.174 2.463 1.304 1.00 0.00 C ATOM 299 C CYS A 21 2.579 3.841 1.008 1.00 0.00 C ATOM 300 O CYS A 21 2.434 4.674 1.915 1.00 0.00 O ATOM 301 CB CYS A 21 2.177 1.588 2.086 1.00 0.00 C ATOM 302 SG CYS A 21 0.563 1.313 1.275 1.00 0.00 S ATOM 0 H CYS A 21 4.277 2.532 3.073 1.00 0.00 H new ATOM 0 HA CYS A 21 3.389 1.982 0.350 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.640 0.619 2.272 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.001 2.049 3.058 1.00 0.00 H new ATOM 307 N LYS A 22 2.284 4.112 -0.245 1.00 0.00 N ATOM 308 CA LYS A 22 1.648 5.348 -0.605 1.00 0.00 C ATOM 309 C LYS A 22 0.197 5.187 -0.628 1.00 0.00 C ATOM 310 O LYS A 22 -0.360 4.540 -1.516 1.00 0.00 O ATOM 311 CB LYS A 22 2.128 5.923 -1.918 1.00 0.00 C ATOM 312 CG LYS A 22 3.515 6.439 -1.845 1.00 0.00 C ATOM 313 CD LYS A 22 3.638 7.598 -0.869 1.00 0.00 C ATOM 314 CE LYS A 22 5.064 8.119 -0.819 1.00 0.00 C ATOM 315 NZ LYS A 22 5.210 9.259 0.099 1.00 0.00 N ATOM 0 H LYS A 22 2.477 3.488 -1.028 1.00 0.00 H new ATOM 0 HA LYS A 22 1.931 6.066 0.165 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.071 5.154 -2.689 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.461 6.729 -2.222 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.186 5.635 -1.541 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.834 6.763 -2.835 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.964 8.401 -1.166 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.330 7.275 0.125 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.731 7.316 -0.506 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.374 8.419 -1.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.154 9.235 0.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.095 10.147 -0.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.484 9.202 0.842 1.00 0.00 H new ATOM 329 N ARG A 23 -0.410 5.865 0.287 1.00 0.00 N ATOM 330 CA ARG A 23 -1.823 5.820 0.547 1.00 0.00 C ATOM 331 C ARG A 23 -2.615 6.492 -0.530 1.00 0.00 C ATOM 332 O ARG A 23 -3.832 6.344 -0.608 1.00 0.00 O ATOM 333 CB ARG A 23 -2.122 6.467 1.897 1.00 0.00 C ATOM 334 CG ARG A 23 -1.880 5.597 3.127 1.00 0.00 C ATOM 335 CD ARG A 23 -0.489 5.012 3.244 1.00 0.00 C ATOM 336 NE ARG A 23 -0.396 4.129 4.413 1.00 0.00 N ATOM 337 CZ ARG A 23 0.730 3.740 5.005 1.00 0.00 C ATOM 338 NH1 ARG A 23 1.902 4.050 4.496 1.00 0.00 N ATOM 339 NH2 ARG A 23 0.680 2.997 6.089 1.00 0.00 N ATOM 0 H ARG A 23 0.086 6.501 0.911 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.122 4.772 0.566 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.514 7.367 1.988 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.165 6.785 1.902 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.082 6.192 4.018 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.601 4.779 3.120 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.246 4.454 2.340 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.243 5.815 3.329 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.272 3.783 4.806 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.956 4.596 3.636 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.757 3.745 4.961 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.222 2.719 6.476 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.543 2.699 6.543 1.00 0.00 H new ATOM 353 N LYS A 24 -1.940 7.217 -1.367 1.00 0.00 N ATOM 354 CA LYS A 24 -2.637 7.945 -2.396 1.00 0.00 C ATOM 355 C LYS A 24 -2.754 7.093 -3.625 1.00 0.00 C ATOM 356 O LYS A 24 -3.716 7.185 -4.388 1.00 0.00 O ATOM 357 CB LYS A 24 -1.936 9.261 -2.706 1.00 0.00 C ATOM 358 CG LYS A 24 -1.856 10.222 -1.521 1.00 0.00 C ATOM 359 CD LYS A 24 -3.215 10.766 -1.065 1.00 0.00 C ATOM 360 CE LYS A 24 -3.793 11.865 -1.984 1.00 0.00 C ATOM 361 NZ LYS A 24 -4.163 11.402 -3.343 1.00 0.00 N ATOM 0 H LYS A 24 -0.926 7.324 -1.365 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.638 8.187 -2.039 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.926 9.048 -3.056 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.459 9.754 -3.525 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.382 9.711 -0.683 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.212 11.060 -1.789 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.925 9.941 -1.011 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.115 11.166 -0.056 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.675 12.292 -1.507 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.060 12.667 -2.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.054 11.854 -3.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.410 11.658 -4.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.285 10.369 -3.337 1.00 0.00 H new ATOM 375 N MET A 25 -1.778 6.246 -3.804 1.00 0.00 N ATOM 376 CA MET A 25 -1.690 5.445 -4.988 1.00 0.00 C ATOM 377 C MET A 25 -1.881 3.973 -4.741 1.00 0.00 C ATOM 378 O MET A 25 -2.065 3.203 -5.681 1.00 0.00 O ATOM 379 CB MET A 25 -0.400 5.708 -5.696 1.00 0.00 C ATOM 380 CG MET A 25 -0.379 7.001 -6.463 1.00 0.00 C ATOM 381 SD MET A 25 -1.705 7.077 -7.676 1.00 0.00 S ATOM 382 CE MET A 25 -1.282 8.594 -8.504 1.00 0.00 C ATOM 0 H MET A 25 -1.024 6.094 -3.134 1.00 0.00 H new ATOM 0 HA MET A 25 -2.522 5.745 -5.626 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.409 5.717 -4.965 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.200 4.886 -6.383 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.472 7.837 -5.770 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.582 7.110 -6.967 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.008 8.793 -9.292 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.291 9.415 -7.787 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.287 8.505 -8.941 1.00 0.00 H new ATOM 392 N LYS A 26 -1.816 3.593 -3.483 1.00 0.00 N ATOM 393 CA LYS A 26 -1.953 2.214 -3.030 1.00 0.00 C ATOM 394 C LYS A 26 -0.800 1.383 -3.502 1.00 0.00 C ATOM 395 O LYS A 26 -0.939 0.194 -3.785 1.00 0.00 O ATOM 396 CB LYS A 26 -3.315 1.616 -3.413 1.00 0.00 C ATOM 397 CG LYS A 26 -4.477 2.425 -2.865 1.00 0.00 C ATOM 398 CD LYS A 26 -4.360 2.618 -1.357 1.00 0.00 C ATOM 399 CE LYS A 26 -4.507 1.302 -0.598 1.00 0.00 C ATOM 400 NZ LYS A 26 -5.799 0.646 -0.864 1.00 0.00 N ATOM 0 H LYS A 26 -1.662 4.251 -2.719 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.925 2.212 -1.940 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.393 1.563 -4.499 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.378 0.594 -3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.509 3.398 -3.356 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.415 1.920 -3.097 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.394 3.065 -1.123 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.125 3.318 -1.021 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.696 0.630 -0.879 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.410 1.489 0.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.919 -0.159 -0.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.571 1.327 -0.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.820 0.306 -1.847 1.00 0.00 H new ATOM 414 N TYR A 27 0.350 1.994 -3.515 1.00 0.00 N ATOM 415 CA TYR A 27 1.558 1.274 -3.909 1.00 0.00 C ATOM 416 C TYR A 27 2.737 1.697 -3.104 1.00 0.00 C ATOM 417 O TYR A 27 2.748 2.779 -2.532 1.00 0.00 O ATOM 418 CB TYR A 27 1.889 1.275 -5.436 1.00 0.00 C ATOM 419 CG TYR A 27 2.392 2.570 -6.090 1.00 0.00 C ATOM 420 CD1 TYR A 27 3.701 3.017 -5.887 1.00 0.00 C ATOM 421 CD2 TYR A 27 1.596 3.299 -6.969 1.00 0.00 C ATOM 422 CE1 TYR A 27 4.188 4.133 -6.521 1.00 0.00 C ATOM 423 CE2 TYR A 27 2.086 4.427 -7.598 1.00 0.00 C ATOM 424 CZ TYR A 27 3.379 4.834 -7.373 1.00 0.00 C ATOM 425 OH TYR A 27 3.867 5.948 -8.016 1.00 0.00 O ATOM 0 H TYR A 27 0.491 2.973 -3.264 1.00 0.00 H new ATOM 0 HA TYR A 27 1.322 0.234 -3.686 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.641 0.505 -5.610 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.989 0.967 -5.968 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.345 2.470 -5.214 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.583 2.979 -7.162 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.204 4.456 -6.348 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.452 4.990 -8.267 1.00 0.00 H new ATOM 0 HH TYR A 27 3.167 6.330 -8.586 1.00 0.00 H new ATOM 435 N CYS A 28 3.722 0.869 -3.085 1.00 0.00 N ATOM 436 CA CYS A 28 4.892 1.106 -2.299 1.00 0.00 C ATOM 437 C CYS A 28 5.876 1.987 -3.044 1.00 0.00 C ATOM 438 O CYS A 28 6.193 1.746 -4.216 1.00 0.00 O ATOM 439 CB CYS A 28 5.545 -0.219 -1.918 1.00 0.00 C ATOM 440 SG CYS A 28 4.407 -1.406 -1.130 1.00 0.00 S ATOM 0 H CYS A 28 3.743 -0.001 -3.617 1.00 0.00 H new ATOM 0 HA CYS A 28 4.595 1.627 -1.389 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.967 -0.675 -2.813 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.375 -0.022 -1.240 1.00 0.00 H new ATOM 445 N ALA A 29 6.314 3.010 -2.380 1.00 0.00 N ATOM 446 CA ALA A 29 7.312 3.913 -2.871 1.00 0.00 C ATOM 447 C ALA A 29 8.454 3.844 -1.885 1.00 0.00 C ATOM 448 O ALA A 29 8.375 3.067 -0.963 1.00 0.00 O ATOM 449 CB ALA A 29 6.744 5.315 -2.972 1.00 0.00 C ATOM 0 H ALA A 29 5.976 3.250 -1.448 1.00 0.00 H new ATOM 0 HA ALA A 29 7.651 3.645 -3.872 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.512 5.992 -3.346 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.895 5.315 -3.656 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.416 5.647 -1.987 1.00 0.00 H new ATOM 455 N TRP A 30 9.473 4.663 -2.009 1.00 0.00 N ATOM 456 CA TRP A 30 10.633 4.554 -1.102 1.00 0.00 C ATOM 457 C TRP A 30 10.391 5.196 0.257 1.00 0.00 C ATOM 458 O TRP A 30 11.309 5.300 1.085 1.00 0.00 O ATOM 459 CB TRP A 30 11.907 5.109 -1.735 1.00 0.00 C ATOM 460 CG TRP A 30 12.382 4.307 -2.887 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.273 4.602 -4.197 1.00 0.00 C ATOM 462 CD2 TRP A 30 13.027 3.058 -2.806 1.00 0.00 C ATOM 463 NE1 TRP A 30 12.833 3.590 -4.948 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.302 2.629 -4.105 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.392 2.279 -1.748 1.00 0.00 C ATOM 466 CZ2 TRP A 30 13.942 1.421 -4.368 1.00 0.00 C ATOM 467 CZ3 TRP A 30 14.027 1.077 -1.985 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.298 0.657 -3.291 1.00 0.00 C ATOM 0 H TRP A 30 9.540 5.403 -2.708 1.00 0.00 H new ATOM 0 HA TRP A 30 10.770 3.486 -0.933 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.726 6.133 -2.063 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.692 5.150 -0.980 1.00 0.00 H new ATOM 0 HD1 TRP A 30 11.817 5.495 -4.598 1.00 0.00 H new ATOM 0 HE1 TRP A 30 12.887 3.565 -5.966 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.187 2.599 -0.737 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 14.148 1.101 -5.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.318 0.454 -1.152 1.00 0.00 H new ATOM 0 HH2 TRP A 30 14.797 -0.287 -3.452 1.00 0.00 H new ATOM 479 N ASP A 31 9.167 5.593 0.502 1.00 0.00 N ATOM 480 CA ASP A 31 8.778 6.210 1.708 1.00 0.00 C ATOM 481 C ASP A 31 7.282 6.235 1.704 1.00 0.00 C ATOM 482 O ASP A 31 6.666 5.921 0.684 1.00 0.00 O ATOM 483 CB ASP A 31 9.329 7.630 1.777 1.00 0.00 C ATOM 484 CG ASP A 31 8.611 8.622 0.872 1.00 0.00 C ATOM 485 OD1 ASP A 31 7.678 9.322 1.336 1.00 0.00 O ATOM 486 OD2 ASP A 31 8.964 8.731 -0.321 1.00 0.00 O ATOM 0 H ASP A 31 8.403 5.484 -0.165 1.00 0.00 H new ATOM 0 HA ASP A 31 9.163 5.668 2.572 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.266 7.983 2.806 1.00 0.00 H new ATOM 0 HB3 ASP A 31 10.386 7.611 1.511 1.00 0.00 H new ATOM 491 N PHE A 32 6.712 6.566 2.800 1.00 0.00 N ATOM 492 CA PHE A 32 5.264 6.636 2.920 1.00 0.00 C ATOM 493 C PHE A 32 4.800 8.078 3.107 1.00 0.00 C ATOM 494 O PHE A 32 3.745 8.465 2.586 1.00 0.00 O ATOM 495 CB PHE A 32 4.728 5.734 4.060 1.00 0.00 C ATOM 496 CG PHE A 32 5.107 6.143 5.467 1.00 0.00 C ATOM 497 CD1 PHE A 32 4.253 6.935 6.226 1.00 0.00 C ATOM 498 CD2 PHE A 32 6.303 5.738 6.026 1.00 0.00 C ATOM 499 CE1 PHE A 32 4.588 7.312 7.508 1.00 0.00 C ATOM 500 CE2 PHE A 32 6.646 6.113 7.310 1.00 0.00 C ATOM 501 CZ PHE A 32 5.788 6.901 8.052 1.00 0.00 C ATOM 0 H PHE A 32 7.217 6.801 3.655 1.00 0.00 H new ATOM 0 HA PHE A 32 4.848 6.258 1.986 1.00 0.00 H new ATOM 0 HB2 PHE A 32 3.640 5.705 3.992 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.085 4.718 3.890 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.313 7.259 5.804 1.00 0.00 H new ATOM 0 HD2 PHE A 32 6.978 5.121 5.452 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.914 7.927 8.085 1.00 0.00 H new ATOM 0 HE2 PHE A 32 7.585 5.790 7.734 1.00 0.00 H new ATOM 0 HZ PHE A 32 6.056 7.195 9.056 1.00 0.00 H new ATOM 511 N THR A 33 5.633 8.870 3.781 1.00 0.00 N ATOM 512 CA THR A 33 5.347 10.255 4.154 1.00 0.00 C ATOM 513 C THR A 33 4.801 11.107 3.006 1.00 0.00 C ATOM 514 O THR A 33 5.468 11.304 1.991 1.00 0.00 O ATOM 515 CB THR A 33 6.614 10.893 4.715 1.00 0.00 C ATOM 516 OG1 THR A 33 7.742 10.510 3.886 1.00 0.00 O ATOM 517 CG2 THR A 33 6.846 10.456 6.155 1.00 0.00 C ATOM 0 H THR A 33 6.553 8.557 4.092 1.00 0.00 H new ATOM 0 HA THR A 33 4.558 10.222 4.905 1.00 0.00 H new ATOM 0 HB THR A 33 6.503 11.977 4.707 1.00 0.00 H new ATOM 0 HG1 THR A 33 7.423 10.268 2.992 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.755 10.923 6.535 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.998 10.760 6.769 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.952 9.372 6.194 1.00 0.00 H new ATOM 525 N PHE A 34 3.590 11.577 3.158 1.00 0.00 N ATOM 526 CA PHE A 34 2.980 12.394 2.146 1.00 0.00 C ATOM 527 C PHE A 34 2.791 13.808 2.645 1.00 0.00 C ATOM 528 O PHE A 34 2.226 14.027 3.719 1.00 0.00 O ATOM 529 CB PHE A 34 1.657 11.785 1.632 1.00 0.00 C ATOM 530 CG PHE A 34 0.562 11.578 2.654 1.00 0.00 C ATOM 531 CD1 PHE A 34 0.510 10.423 3.414 1.00 0.00 C ATOM 532 CD2 PHE A 34 -0.431 12.532 2.831 1.00 0.00 C ATOM 533 CE1 PHE A 34 -0.500 10.225 4.327 1.00 0.00 C ATOM 534 CE2 PHE A 34 -1.442 12.339 3.746 1.00 0.00 C ATOM 535 CZ PHE A 34 -1.476 11.184 4.495 1.00 0.00 C ATOM 0 H PHE A 34 3.006 11.406 3.977 1.00 0.00 H new ATOM 0 HA PHE A 34 3.657 12.427 1.293 1.00 0.00 H new ATOM 0 HB2 PHE A 34 1.269 12.430 0.844 1.00 0.00 H new ATOM 0 HB3 PHE A 34 1.881 10.822 1.174 1.00 0.00 H new ATOM 0 HD1 PHE A 34 1.272 9.668 3.289 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -0.410 13.438 2.243 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -0.528 9.318 4.912 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -2.206 13.091 3.876 1.00 0.00 H new ATOM 0 HZ PHE A 34 -2.267 11.029 5.214 1.00 0.00 H new ATOM 545 N THR A 35 3.305 14.742 1.905 1.00 0.00 N ATOM 546 CA THR A 35 3.209 16.143 2.231 1.00 0.00 C ATOM 547 C THR A 35 3.642 16.965 1.027 1.00 0.00 C ATOM 548 O THR A 35 3.837 16.395 -0.067 1.00 0.00 O ATOM 549 CB THR A 35 4.063 16.504 3.487 1.00 0.00 C ATOM 550 OG1 THR A 35 4.006 17.906 3.759 1.00 0.00 O ATOM 551 CG2 THR A 35 5.508 16.075 3.321 1.00 0.00 C ATOM 0 H THR A 35 3.813 14.555 1.041 1.00 0.00 H new ATOM 0 HA THR A 35 2.173 16.374 2.477 1.00 0.00 H new ATOM 0 HB THR A 35 3.637 15.960 4.330 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.547 18.108 4.551 1.00 0.00 H new ATOM 0 HG21 THR A 35 6.072 16.343 4.215 1.00 0.00 H new ATOM 0 HG22 THR A 35 5.553 14.996 3.173 1.00 0.00 H new ATOM 0 HG23 THR A 35 5.940 16.578 2.456 1.00 0.00 H new TER 559 THR A 35