USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=12 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+ -123:sc= 0.0997 (180deg=-0.0256) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 175:sc= -0.0249 (180deg=-0.0765) USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= 1.07 (180deg=-0.0851) USER MOD Single : A 17 LYS NZ :NH3+ -171:sc=-0.00168 (180deg=-0.0747) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -164:sc= 1.08 (180deg=0.863) USER MOD Single : A 24 LYS NZ :NH3+ 168:sc= -0.02 (180deg=-0.195) USER MOD Single : A 25 MET CE :methyl -163:sc= -0.0888 (180deg=-0.46) USER MOD Single : A 26 LYS NZ :NH3+ 156:sc= 1.27 (180deg=0.972) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -21:sc= 0.838 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.785 -12.238 2.615 1.00 0.00 N ATOM 2 CA ASP A 1 7.246 -11.501 1.432 1.00 0.00 C ATOM 3 C ASP A 1 6.687 -10.126 1.470 1.00 0.00 C ATOM 4 O ASP A 1 5.659 -9.900 2.096 1.00 0.00 O ATOM 5 CB ASP A 1 6.798 -12.184 0.148 1.00 0.00 C ATOM 6 CG ASP A 1 7.361 -13.555 0.013 1.00 0.00 C ATOM 7 OD1 ASP A 1 6.783 -14.508 0.576 1.00 0.00 O ATOM 8 OD2 ASP A 1 8.386 -13.718 -0.639 1.00 0.00 O ATOM 0 H1 ASP A 1 7.607 -12.586 3.149 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.221 -11.607 3.219 1.00 0.00 H new ATOM 0 H3 ASP A 1 6.200 -13.044 2.316 1.00 0.00 H new ATOM 0 HA ASP A 1 8.336 -11.474 1.446 1.00 0.00 H new ATOM 0 HB2 ASP A 1 5.709 -12.237 0.128 1.00 0.00 H new ATOM 0 HB3 ASP A 1 7.104 -11.582 -0.707 1.00 0.00 H new ATOM 15 N CYS A 2 7.349 -9.210 0.832 1.00 0.00 N ATOM 16 CA CYS A 2 6.915 -7.866 0.776 1.00 0.00 C ATOM 17 C CYS A 2 6.853 -7.392 -0.646 1.00 0.00 C ATOM 18 O CYS A 2 7.305 -8.075 -1.573 1.00 0.00 O ATOM 19 CB CYS A 2 7.865 -7.004 1.557 1.00 0.00 C ATOM 20 SG CYS A 2 9.620 -7.214 1.119 1.00 0.00 S ATOM 0 H CYS A 2 8.219 -9.388 0.330 1.00 0.00 H new ATOM 0 HA CYS A 2 5.916 -7.798 1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.591 -5.959 1.410 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.741 -7.220 2.618 1.00 0.00 H new ATOM 25 N ARG A 3 6.270 -6.260 -0.818 1.00 0.00 N ATOM 26 CA ARG A 3 6.183 -5.633 -2.099 1.00 0.00 C ATOM 27 C ARG A 3 7.241 -4.588 -2.224 1.00 0.00 C ATOM 28 O ARG A 3 7.511 -3.843 -1.265 1.00 0.00 O ATOM 29 CB ARG A 3 4.811 -4.991 -2.344 1.00 0.00 C ATOM 30 CG ARG A 3 3.694 -5.953 -2.728 1.00 0.00 C ATOM 31 CD ARG A 3 3.251 -6.795 -1.567 1.00 0.00 C ATOM 32 NE ARG A 3 2.241 -7.789 -1.943 1.00 0.00 N ATOM 33 CZ ARG A 3 1.547 -8.538 -1.075 1.00 0.00 C ATOM 34 NH1 ARG A 3 1.720 -8.381 0.231 1.00 0.00 N ATOM 35 NH2 ARG A 3 0.681 -9.443 -1.518 1.00 0.00 N ATOM 0 H ARG A 3 5.831 -5.731 -0.065 1.00 0.00 H new ATOM 0 HA ARG A 3 6.325 -6.412 -2.848 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.513 -4.458 -1.441 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.914 -4.247 -3.134 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.844 -5.387 -3.110 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.035 -6.600 -3.536 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.116 -7.304 -1.142 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.847 -6.149 -0.788 1.00 0.00 H new ATOM 0 HE ARG A 3 2.053 -7.920 -2.937 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.383 -7.688 0.578 1.00 0.00 H new ATOM 0 HH12 ARG A 3 1.190 -8.953 0.888 1.00 0.00 H new ATOM 0 HH21 ARG A 3 0.543 -9.569 -2.521 1.00 0.00 H new ATOM 0 HH22 ARG A 3 0.154 -10.012 -0.855 1.00 0.00 H new ATOM 49 N TYR A 4 7.868 -4.553 -3.364 1.00 0.00 N ATOM 50 CA TYR A 4 8.812 -3.566 -3.668 1.00 0.00 C ATOM 51 C TYR A 4 8.107 -2.349 -4.257 1.00 0.00 C ATOM 52 O TYR A 4 6.873 -2.248 -4.178 1.00 0.00 O ATOM 53 CB TYR A 4 9.856 -4.122 -4.600 1.00 0.00 C ATOM 54 CG TYR A 4 10.775 -5.134 -3.953 1.00 0.00 C ATOM 55 CD1 TYR A 4 11.784 -4.723 -3.082 1.00 0.00 C ATOM 56 CD2 TYR A 4 10.658 -6.486 -4.223 1.00 0.00 C ATOM 57 CE1 TYR A 4 12.640 -5.629 -2.508 1.00 0.00 C ATOM 58 CE2 TYR A 4 11.511 -7.403 -3.644 1.00 0.00 C ATOM 59 CZ TYR A 4 12.501 -6.970 -2.791 1.00 0.00 C ATOM 60 OH TYR A 4 13.363 -7.881 -2.224 1.00 0.00 O ATOM 0 H TYR A 4 7.721 -5.232 -4.110 1.00 0.00 H new ATOM 0 HA TYR A 4 9.324 -3.247 -2.760 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.359 -4.588 -5.451 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.455 -3.300 -4.992 1.00 0.00 H new ATOM 0 HD1 TYR A 4 11.894 -3.673 -2.855 1.00 0.00 H new ATOM 0 HD2 TYR A 4 9.887 -6.829 -4.897 1.00 0.00 H new ATOM 0 HE1 TYR A 4 13.418 -5.293 -1.838 1.00 0.00 H new ATOM 0 HE2 TYR A 4 11.403 -8.456 -3.859 1.00 0.00 H new ATOM 0 HH TYR A 4 13.129 -8.784 -2.525 1.00 0.00 H new ATOM 70 N MET A 5 8.861 -1.439 -4.838 1.00 0.00 N ATOM 71 CA MET A 5 8.305 -0.187 -5.341 1.00 0.00 C ATOM 72 C MET A 5 7.262 -0.478 -6.411 1.00 0.00 C ATOM 73 O MET A 5 7.471 -1.324 -7.272 1.00 0.00 O ATOM 74 CB MET A 5 9.403 0.715 -5.911 1.00 0.00 C ATOM 75 CG MET A 5 9.017 2.174 -5.994 1.00 0.00 C ATOM 76 SD MET A 5 10.290 3.181 -6.769 1.00 0.00 S ATOM 77 CE MET A 5 9.671 4.817 -6.394 1.00 0.00 C ATOM 0 H MET A 5 9.867 -1.538 -4.977 1.00 0.00 H new ATOM 0 HA MET A 5 7.835 0.337 -4.509 1.00 0.00 H new ATOM 0 HB2 MET A 5 10.295 0.620 -5.292 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.668 0.362 -6.908 1.00 0.00 H new ATOM 0 HG2 MET A 5 8.089 2.269 -6.558 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.820 2.552 -4.991 1.00 0.00 H new ATOM 0 HE1 MET A 5 10.391 5.564 -6.728 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.722 4.973 -6.907 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.522 4.912 -5.318 1.00 0.00 H new ATOM 87 N PHE A 6 6.124 0.193 -6.298 1.00 0.00 N ATOM 88 CA PHE A 6 4.972 0.040 -7.197 1.00 0.00 C ATOM 89 C PHE A 6 4.206 -1.257 -6.932 1.00 0.00 C ATOM 90 O PHE A 6 3.267 -1.595 -7.655 1.00 0.00 O ATOM 91 CB PHE A 6 5.342 0.196 -8.691 1.00 0.00 C ATOM 92 CG PHE A 6 5.952 1.530 -9.010 1.00 0.00 C ATOM 93 CD1 PHE A 6 7.323 1.671 -9.070 1.00 0.00 C ATOM 94 CD2 PHE A 6 5.159 2.643 -9.220 1.00 0.00 C ATOM 95 CE1 PHE A 6 7.897 2.887 -9.333 1.00 0.00 C ATOM 96 CE2 PHE A 6 5.728 3.870 -9.490 1.00 0.00 C ATOM 97 CZ PHE A 6 7.101 3.993 -9.545 1.00 0.00 C ATOM 0 H PHE A 6 5.965 0.879 -5.560 1.00 0.00 H new ATOM 0 HA PHE A 6 4.300 0.867 -6.965 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.041 -0.593 -8.970 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.447 0.058 -9.297 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.954 0.810 -8.907 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.084 2.551 -9.172 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.972 2.979 -9.374 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.100 4.733 -9.658 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.551 4.952 -9.753 1.00 0.00 H new ATOM 107 N GLY A 7 4.602 -1.975 -5.892 1.00 0.00 N ATOM 108 CA GLY A 7 3.863 -3.142 -5.478 1.00 0.00 C ATOM 109 C GLY A 7 2.667 -2.711 -4.672 1.00 0.00 C ATOM 110 O GLY A 7 2.651 -1.596 -4.164 1.00 0.00 O ATOM 0 H GLY A 7 5.426 -1.767 -5.327 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.542 -3.712 -6.350 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.499 -3.798 -4.884 1.00 0.00 H new ATOM 114 N ASP A 8 1.698 -3.571 -4.545 1.00 0.00 N ATOM 115 CA ASP A 8 0.436 -3.238 -3.878 1.00 0.00 C ATOM 116 C ASP A 8 0.576 -3.166 -2.394 1.00 0.00 C ATOM 117 O ASP A 8 1.268 -3.992 -1.781 1.00 0.00 O ATOM 118 CB ASP A 8 -0.607 -4.261 -4.228 1.00 0.00 C ATOM 119 CG ASP A 8 -1.925 -4.055 -3.532 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.222 -4.776 -2.552 1.00 0.00 O ATOM 121 OD2 ASP A 8 -2.690 -3.170 -3.954 1.00 0.00 O ATOM 0 H ASP A 8 1.744 -4.528 -4.895 1.00 0.00 H new ATOM 0 HA ASP A 8 0.137 -2.251 -4.230 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.770 -4.244 -5.306 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.227 -5.252 -3.979 1.00 0.00 H new ATOM 126 N CYS A 9 -0.095 -2.228 -1.802 1.00 0.00 N ATOM 127 CA CYS A 9 -0.008 -2.079 -0.389 1.00 0.00 C ATOM 128 C CYS A 9 -1.276 -1.489 0.197 1.00 0.00 C ATOM 129 O CYS A 9 -2.074 -0.843 -0.507 1.00 0.00 O ATOM 130 CB CYS A 9 1.175 -1.199 -0.059 1.00 0.00 C ATOM 131 SG CYS A 9 0.967 0.555 -0.530 1.00 0.00 S ATOM 0 H CYS A 9 -0.704 -1.560 -2.274 1.00 0.00 H new ATOM 0 HA CYS A 9 0.122 -3.067 0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.366 -1.254 1.013 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.058 -1.595 -0.561 1.00 0.00 H new ATOM 136 N GLU A 10 -1.483 -1.783 1.448 1.00 0.00 N ATOM 137 CA GLU A 10 -2.528 -1.221 2.259 1.00 0.00 C ATOM 138 C GLU A 10 -1.886 -0.495 3.418 1.00 0.00 C ATOM 139 O GLU A 10 -2.327 0.579 3.830 1.00 0.00 O ATOM 140 CB GLU A 10 -3.429 -2.332 2.780 1.00 0.00 C ATOM 141 CG GLU A 10 -4.474 -2.785 1.795 1.00 0.00 C ATOM 142 CD GLU A 10 -5.560 -1.758 1.653 1.00 0.00 C ATOM 143 OE1 GLU A 10 -6.457 -1.703 2.528 1.00 0.00 O ATOM 144 OE2 GLU A 10 -5.553 -0.980 0.690 1.00 0.00 O ATOM 0 H GLU A 10 -0.902 -2.451 1.955 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.132 -0.530 1.671 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.812 -3.186 3.058 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.925 -1.988 3.688 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.011 -2.966 0.825 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.904 -3.731 2.124 1.00 0.00 H new ATOM 151 N LYS A 11 -0.846 -1.097 3.928 1.00 0.00 N ATOM 152 CA LYS A 11 -0.079 -0.602 5.020 1.00 0.00 C ATOM 153 C LYS A 11 1.378 -0.701 4.639 1.00 0.00 C ATOM 154 O LYS A 11 1.712 -1.275 3.602 1.00 0.00 O ATOM 155 CB LYS A 11 -0.383 -1.439 6.272 1.00 0.00 C ATOM 156 CG LYS A 11 -0.244 -2.938 6.051 1.00 0.00 C ATOM 157 CD LYS A 11 -0.815 -3.749 7.190 1.00 0.00 C ATOM 158 CE LYS A 11 -0.747 -5.246 6.891 1.00 0.00 C ATOM 159 NZ LYS A 11 -1.416 -5.599 5.610 1.00 0.00 N ATOM 0 H LYS A 11 -0.501 -1.988 3.571 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.327 0.436 5.242 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.289 -1.135 7.074 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.397 -1.222 6.606 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.749 -3.213 5.125 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.810 -3.187 5.925 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.264 -3.533 8.106 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.851 -3.457 7.364 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.296 -5.559 6.851 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.214 -5.798 7.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.722 -6.592 5.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.244 -4.986 5.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.750 -5.466 4.822 1.00 0.00 H new ATOM 173 N ASP A 12 2.245 -0.208 5.478 1.00 0.00 N ATOM 174 CA ASP A 12 3.684 -0.193 5.154 1.00 0.00 C ATOM 175 C ASP A 12 4.260 -1.566 5.288 1.00 0.00 C ATOM 176 O ASP A 12 5.316 -1.865 4.744 1.00 0.00 O ATOM 177 CB ASP A 12 4.471 0.765 6.045 1.00 0.00 C ATOM 178 CG ASP A 12 3.979 2.163 5.956 1.00 0.00 C ATOM 179 OD1 ASP A 12 4.125 2.792 4.899 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.406 2.666 6.948 1.00 0.00 O ATOM 0 H ASP A 12 2.006 0.189 6.387 1.00 0.00 H new ATOM 0 HA ASP A 12 3.770 0.154 4.124 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.409 0.427 7.079 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.523 0.736 5.763 1.00 0.00 H new ATOM 185 N GLU A 13 3.533 -2.411 5.983 1.00 0.00 N ATOM 186 CA GLU A 13 3.948 -3.765 6.263 1.00 0.00 C ATOM 187 C GLU A 13 3.927 -4.590 5.003 1.00 0.00 C ATOM 188 O GLU A 13 4.608 -5.605 4.901 1.00 0.00 O ATOM 189 CB GLU A 13 2.987 -4.392 7.234 1.00 0.00 C ATOM 190 CG GLU A 13 3.619 -5.441 8.118 1.00 0.00 C ATOM 191 CD GLU A 13 4.694 -4.839 8.988 1.00 0.00 C ATOM 192 OE1 GLU A 13 4.384 -4.403 10.116 1.00 0.00 O ATOM 193 OE2 GLU A 13 5.867 -4.756 8.553 1.00 0.00 O ATOM 0 H GLU A 13 2.622 -2.172 6.375 1.00 0.00 H new ATOM 0 HA GLU A 13 4.957 -3.736 6.675 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.556 -3.612 7.861 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.165 -4.844 6.678 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.855 -5.902 8.744 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.046 -6.232 7.501 1.00 0.00 H new ATOM 200 N ASP A 14 3.132 -4.157 4.046 1.00 0.00 N ATOM 201 CA ASP A 14 2.992 -4.892 2.818 1.00 0.00 C ATOM 202 C ASP A 14 4.206 -4.650 1.956 1.00 0.00 C ATOM 203 O ASP A 14 4.579 -5.473 1.132 1.00 0.00 O ATOM 204 CB ASP A 14 1.726 -4.497 2.057 1.00 0.00 C ATOM 205 CG ASP A 14 0.463 -4.572 2.879 1.00 0.00 C ATOM 206 OD1 ASP A 14 -0.188 -3.551 3.060 1.00 0.00 O ATOM 207 OD2 ASP A 14 0.112 -5.657 3.383 1.00 0.00 O ATOM 0 H ASP A 14 2.577 -3.303 4.100 1.00 0.00 H new ATOM 0 HA ASP A 14 2.908 -5.951 3.063 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.843 -3.480 1.682 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.620 -5.146 1.188 1.00 0.00 H new ATOM 212 N CYS A 15 4.834 -3.531 2.181 1.00 0.00 N ATOM 213 CA CYS A 15 6.016 -3.140 1.472 1.00 0.00 C ATOM 214 C CYS A 15 7.238 -3.610 2.220 1.00 0.00 C ATOM 215 O CYS A 15 7.169 -3.929 3.412 1.00 0.00 O ATOM 216 CB CYS A 15 6.065 -1.635 1.360 1.00 0.00 C ATOM 217 SG CYS A 15 4.552 -0.918 0.677 1.00 0.00 S ATOM 0 H CYS A 15 4.531 -2.851 2.878 1.00 0.00 H new ATOM 0 HA CYS A 15 5.997 -3.587 0.478 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.247 -1.210 2.347 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.909 -1.352 0.731 1.00 0.00 H new ATOM 222 N CYS A 16 8.329 -3.695 1.521 1.00 0.00 N ATOM 223 CA CYS A 16 9.603 -4.057 2.086 1.00 0.00 C ATOM 224 C CYS A 16 10.136 -2.987 3.055 1.00 0.00 C ATOM 225 O CYS A 16 9.513 -1.925 3.243 1.00 0.00 O ATOM 226 CB CYS A 16 10.577 -4.339 0.965 1.00 0.00 C ATOM 227 SG CYS A 16 10.014 -5.669 -0.146 1.00 0.00 S ATOM 0 H CYS A 16 8.364 -3.511 0.518 1.00 0.00 H new ATOM 0 HA CYS A 16 9.477 -4.959 2.685 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.729 -3.429 0.385 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.543 -4.612 1.390 1.00 0.00 H new ATOM 232 N LYS A 17 11.291 -3.267 3.633 1.00 0.00 N ATOM 233 CA LYS A 17 11.889 -2.453 4.704 1.00 0.00 C ATOM 234 C LYS A 17 12.049 -1.015 4.313 1.00 0.00 C ATOM 235 O LYS A 17 11.449 -0.113 4.896 1.00 0.00 O ATOM 236 CB LYS A 17 13.267 -2.990 5.072 1.00 0.00 C ATOM 237 CG LYS A 17 13.255 -4.368 5.627 1.00 0.00 C ATOM 238 CD LYS A 17 14.648 -4.786 6.075 1.00 0.00 C ATOM 239 CE LYS A 17 14.655 -6.162 6.723 1.00 0.00 C ATOM 240 NZ LYS A 17 13.918 -6.191 8.009 1.00 0.00 N ATOM 0 H LYS A 17 11.857 -4.076 3.375 1.00 0.00 H new ATOM 0 HA LYS A 17 11.204 -2.514 5.550 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.900 -2.973 4.185 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.723 -2.320 5.801 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.567 -4.418 6.471 1.00 0.00 H new ATOM 0 HG3 LYS A 17 12.887 -5.064 4.874 1.00 0.00 H new ATOM 0 HD2 LYS A 17 15.319 -4.788 5.216 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.036 -4.052 6.781 1.00 0.00 H new ATOM 0 HE2 LYS A 17 14.211 -6.884 6.038 1.00 0.00 H new ATOM 0 HE3 LYS A 17 15.685 -6.475 6.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.080 -7.103 8.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 14.255 -5.420 8.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.901 -6.070 7.829 1.00 0.00 H new ATOM 254 N HIS A 18 12.819 -0.833 3.305 1.00 0.00 N ATOM 255 CA HIS A 18 13.216 0.487 2.809 1.00 0.00 C ATOM 256 C HIS A 18 12.121 1.146 1.966 1.00 0.00 C ATOM 257 O HIS A 18 12.393 2.059 1.191 1.00 0.00 O ATOM 258 CB HIS A 18 14.509 0.357 1.987 1.00 0.00 C ATOM 259 CG HIS A 18 15.668 -0.214 2.759 1.00 0.00 C ATOM 260 ND1 HIS A 18 16.082 -1.526 2.666 1.00 0.00 N ATOM 261 CD2 HIS A 18 16.495 0.373 3.653 1.00 0.00 C ATOM 262 CE1 HIS A 18 17.115 -1.694 3.489 1.00 0.00 C ATOM 263 NE2 HIS A 18 17.410 -0.571 4.113 1.00 0.00 N ATOM 0 H HIS A 18 13.217 -1.603 2.767 1.00 0.00 H new ATOM 0 HA HIS A 18 13.384 1.130 3.673 1.00 0.00 H new ATOM 0 HB2 HIS A 18 14.315 -0.276 1.121 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.787 1.340 1.608 1.00 0.00 H new ATOM 0 HD2 HIS A 18 16.453 1.407 3.961 1.00 0.00 H new ATOM 0 HE1 HIS A 18 17.641 -2.627 3.627 1.00 0.00 H new ATOM 0 HE2 HIS A 18 18.156 -0.424 4.793 1.00 0.00 H new ATOM 271 N LEU A 19 10.893 0.724 2.151 1.00 0.00 N ATOM 272 CA LEU A 19 9.786 1.240 1.390 1.00 0.00 C ATOM 273 C LEU A 19 8.649 1.616 2.314 1.00 0.00 C ATOM 274 O LEU A 19 8.552 1.113 3.436 1.00 0.00 O ATOM 275 CB LEU A 19 9.309 0.181 0.400 1.00 0.00 C ATOM 276 CG LEU A 19 10.328 -0.274 -0.641 1.00 0.00 C ATOM 277 CD1 LEU A 19 9.846 -1.495 -1.327 1.00 0.00 C ATOM 278 CD2 LEU A 19 10.540 0.793 -1.674 1.00 0.00 C ATOM 0 H LEU A 19 10.635 0.012 2.835 1.00 0.00 H new ATOM 0 HA LEU A 19 10.112 2.128 0.848 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.981 -0.692 0.964 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.435 0.569 -0.123 1.00 0.00 H new ATOM 0 HG LEU A 19 11.266 -0.478 -0.124 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.581 -1.810 -2.067 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.703 -2.291 -0.596 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.899 -1.284 -1.823 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.270 0.450 -2.407 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.596 1.007 -2.175 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.909 1.698 -1.192 1.00 0.00 H new ATOM 290 N GLY A 20 7.806 2.480 1.836 1.00 0.00 N ATOM 291 CA GLY A 20 6.652 2.910 2.562 1.00 0.00 C ATOM 292 C GLY A 20 5.470 2.913 1.640 1.00 0.00 C ATOM 293 O GLY A 20 5.634 3.095 0.433 1.00 0.00 O ATOM 0 H GLY A 20 7.903 2.912 0.917 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.469 2.246 3.407 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.814 3.908 2.970 1.00 0.00 H new ATOM 297 N CYS A 21 4.310 2.731 2.167 1.00 0.00 N ATOM 298 CA CYS A 21 3.123 2.617 1.351 1.00 0.00 C ATOM 299 C CYS A 21 2.517 3.983 1.069 1.00 0.00 C ATOM 300 O CYS A 21 2.248 4.760 1.991 1.00 0.00 O ATOM 301 CB CYS A 21 2.099 1.706 2.051 1.00 0.00 C ATOM 302 SG CYS A 21 0.493 1.519 1.192 1.00 0.00 S ATOM 0 H CYS A 21 4.143 2.655 3.170 1.00 0.00 H new ATOM 0 HA CYS A 21 3.401 2.175 0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.542 0.718 2.174 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.913 2.099 3.051 1.00 0.00 H new ATOM 307 N LYS A 22 2.350 4.312 -0.190 1.00 0.00 N ATOM 308 CA LYS A 22 1.649 5.504 -0.538 1.00 0.00 C ATOM 309 C LYS A 22 0.208 5.236 -0.622 1.00 0.00 C ATOM 310 O LYS A 22 -0.271 4.630 -1.587 1.00 0.00 O ATOM 311 CB LYS A 22 2.126 6.161 -1.816 1.00 0.00 C ATOM 312 CG LYS A 22 3.356 6.989 -1.644 1.00 0.00 C ATOM 313 CD LYS A 22 3.147 8.050 -0.570 1.00 0.00 C ATOM 314 CE LYS A 22 4.182 9.172 -0.650 1.00 0.00 C ATOM 315 NZ LYS A 22 5.583 8.697 -0.585 1.00 0.00 N ATOM 0 H LYS A 22 2.692 3.767 -0.981 1.00 0.00 H new ATOM 0 HA LYS A 22 1.862 6.214 0.261 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.320 5.389 -2.560 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.328 6.790 -2.210 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.195 6.349 -1.371 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.613 7.467 -2.589 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.148 8.473 -0.671 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.197 7.582 0.413 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.037 9.722 -1.580 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.008 9.874 0.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.212 9.498 -0.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.672 7.979 0.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.851 8.280 -1.499 1.00 0.00 H new ATOM 329 N ARG A 23 -0.494 5.760 0.346 1.00 0.00 N ATOM 330 CA ARG A 23 -1.918 5.581 0.503 1.00 0.00 C ATOM 331 C ARG A 23 -2.701 6.296 -0.571 1.00 0.00 C ATOM 332 O ARG A 23 -3.913 6.139 -0.666 1.00 0.00 O ATOM 333 CB ARG A 23 -2.395 6.079 1.869 1.00 0.00 C ATOM 334 CG ARG A 23 -2.095 5.192 3.069 1.00 0.00 C ATOM 335 CD ARG A 23 -0.627 5.045 3.415 1.00 0.00 C ATOM 336 NE ARG A 23 -0.467 4.203 4.615 1.00 0.00 N ATOM 337 CZ ARG A 23 0.694 3.802 5.141 1.00 0.00 C ATOM 338 NH1 ARG A 23 1.827 4.089 4.549 1.00 0.00 N ATOM 339 NH2 ARG A 23 0.708 3.090 6.255 1.00 0.00 N ATOM 0 H ARG A 23 -0.080 6.343 1.073 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.099 4.509 0.419 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.947 7.056 2.049 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.474 6.227 1.818 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.617 5.594 3.937 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.508 4.201 2.880 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.091 4.601 2.576 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.187 6.027 3.590 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.319 3.899 5.086 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.827 4.623 3.680 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.709 3.779 4.957 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.169 2.845 6.715 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.596 2.785 6.654 1.00 0.00 H new ATOM 353 N LYS A 24 -2.019 7.034 -1.400 1.00 0.00 N ATOM 354 CA LYS A 24 -2.692 7.815 -2.399 1.00 0.00 C ATOM 355 C LYS A 24 -2.874 6.955 -3.603 1.00 0.00 C ATOM 356 O LYS A 24 -3.916 6.956 -4.247 1.00 0.00 O ATOM 357 CB LYS A 24 -1.862 9.049 -2.767 1.00 0.00 C ATOM 358 CG LYS A 24 -1.500 9.942 -1.589 1.00 0.00 C ATOM 359 CD LYS A 24 -2.722 10.547 -0.922 1.00 0.00 C ATOM 360 CE LYS A 24 -2.329 11.377 0.293 1.00 0.00 C ATOM 361 NZ LYS A 24 -1.415 12.486 -0.050 1.00 0.00 N ATOM 0 H LYS A 24 -1.002 7.112 -1.405 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.654 8.157 -2.018 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.943 8.721 -3.254 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.416 9.639 -3.497 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.940 9.362 -0.856 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.844 10.742 -1.932 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.257 11.173 -1.636 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.405 9.753 -0.619 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.228 11.782 0.758 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.851 10.732 1.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.339 13.136 0.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.475 12.104 -0.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.787 13.001 -0.874 1.00 0.00 H new ATOM 375 N MET A 25 -1.859 6.183 -3.875 1.00 0.00 N ATOM 376 CA MET A 25 -1.838 5.370 -5.048 1.00 0.00 C ATOM 377 C MET A 25 -1.887 3.887 -4.718 1.00 0.00 C ATOM 378 O MET A 25 -1.916 3.041 -5.610 1.00 0.00 O ATOM 379 CB MET A 25 -0.614 5.708 -5.846 1.00 0.00 C ATOM 380 CG MET A 25 -0.648 7.078 -6.519 1.00 0.00 C ATOM 381 SD MET A 25 -1.967 7.237 -7.747 1.00 0.00 S ATOM 382 CE MET A 25 -1.464 6.005 -8.955 1.00 0.00 C ATOM 0 H MET A 25 -1.028 6.103 -3.289 1.00 0.00 H new ATOM 0 HA MET A 25 -2.731 5.580 -5.636 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.255 5.663 -5.189 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.475 4.945 -6.612 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.775 7.847 -5.757 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.312 7.263 -7.001 1.00 0.00 H new ATOM 0 HE1 MET A 25 -1.985 6.184 -9.895 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.388 6.073 -9.118 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.713 5.010 -8.585 1.00 0.00 H new ATOM 392 N LYS A 26 -1.870 3.598 -3.433 1.00 0.00 N ATOM 393 CA LYS A 26 -1.868 2.246 -2.890 1.00 0.00 C ATOM 394 C LYS A 26 -0.741 1.387 -3.418 1.00 0.00 C ATOM 395 O LYS A 26 -0.927 0.202 -3.763 1.00 0.00 O ATOM 396 CB LYS A 26 -3.235 1.564 -2.960 1.00 0.00 C ATOM 397 CG LYS A 26 -4.254 2.127 -1.968 1.00 0.00 C ATOM 398 CD LYS A 26 -3.726 2.008 -0.534 1.00 0.00 C ATOM 399 CE LYS A 26 -4.739 2.465 0.508 1.00 0.00 C ATOM 400 NZ LYS A 26 -5.961 1.635 0.517 1.00 0.00 N ATOM 0 H LYS A 26 -1.857 4.318 -2.711 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.660 2.365 -1.827 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.631 1.665 -3.971 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.109 0.498 -2.772 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.459 3.172 -2.201 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.197 1.589 -2.061 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.452 0.971 -0.337 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.817 2.602 -0.436 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.277 2.436 1.495 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.011 3.503 0.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.417 1.699 1.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.618 1.976 -0.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.710 0.645 0.322 1.00 0.00 H new ATOM 414 N TYR A 27 0.434 1.969 -3.433 1.00 0.00 N ATOM 415 CA TYR A 27 1.624 1.240 -3.841 1.00 0.00 C ATOM 416 C TYR A 27 2.806 1.633 -3.006 1.00 0.00 C ATOM 417 O TYR A 27 2.805 2.691 -2.357 1.00 0.00 O ATOM 418 CB TYR A 27 1.970 1.312 -5.362 1.00 0.00 C ATOM 419 CG TYR A 27 2.393 2.665 -5.932 1.00 0.00 C ATOM 420 CD1 TYR A 27 1.627 3.308 -6.880 1.00 0.00 C ATOM 421 CD2 TYR A 27 3.574 3.282 -5.524 1.00 0.00 C ATOM 422 CE1 TYR A 27 2.019 4.530 -7.399 1.00 0.00 C ATOM 423 CE2 TYR A 27 3.968 4.490 -6.032 1.00 0.00 C ATOM 424 CZ TYR A 27 3.189 5.113 -6.969 1.00 0.00 C ATOM 425 OH TYR A 27 3.569 6.338 -7.464 1.00 0.00 O ATOM 0 H TYR A 27 0.598 2.941 -3.170 1.00 0.00 H new ATOM 0 HA TYR A 27 1.377 0.193 -3.664 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.772 0.600 -5.557 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.098 0.971 -5.921 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.709 2.853 -7.222 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.195 2.794 -4.787 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.408 5.025 -8.140 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.887 4.948 -5.696 1.00 0.00 H new ATOM 0 HH TYR A 27 4.418 6.607 -7.056 1.00 0.00 H new ATOM 435 N CYS A 28 3.805 0.818 -3.046 1.00 0.00 N ATOM 436 CA CYS A 28 4.986 1.025 -2.269 1.00 0.00 C ATOM 437 C CYS A 28 5.920 2.011 -2.940 1.00 0.00 C ATOM 438 O CYS A 28 6.259 1.873 -4.125 1.00 0.00 O ATOM 439 CB CYS A 28 5.677 -0.303 -2.036 1.00 0.00 C ATOM 440 SG CYS A 28 4.601 -1.533 -1.246 1.00 0.00 S ATOM 0 H CYS A 28 3.828 -0.021 -3.625 1.00 0.00 H new ATOM 0 HA CYS A 28 4.702 1.453 -1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.029 -0.696 -2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.557 -0.144 -1.413 1.00 0.00 H new ATOM 445 N ALA A 29 6.302 3.002 -2.197 1.00 0.00 N ATOM 446 CA ALA A 29 7.226 4.011 -2.621 1.00 0.00 C ATOM 447 C ALA A 29 8.409 3.928 -1.689 1.00 0.00 C ATOM 448 O ALA A 29 8.414 3.073 -0.811 1.00 0.00 O ATOM 449 CB ALA A 29 6.571 5.375 -2.545 1.00 0.00 C ATOM 0 H ALA A 29 5.967 3.137 -1.243 1.00 0.00 H new ATOM 0 HA ALA A 29 7.540 3.860 -3.654 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.279 6.137 -2.869 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.695 5.395 -3.193 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.266 5.576 -1.518 1.00 0.00 H new ATOM 455 N TRP A 30 9.377 4.808 -1.816 1.00 0.00 N ATOM 456 CA TRP A 30 10.568 4.716 -0.981 1.00 0.00 C ATOM 457 C TRP A 30 10.344 5.123 0.458 1.00 0.00 C ATOM 458 O TRP A 30 11.198 4.890 1.312 1.00 0.00 O ATOM 459 CB TRP A 30 11.788 5.398 -1.595 1.00 0.00 C ATOM 460 CG TRP A 30 12.286 4.687 -2.805 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.176 5.062 -4.094 1.00 0.00 C ATOM 462 CD2 TRP A 30 12.949 3.449 -2.807 1.00 0.00 C ATOM 463 NE1 TRP A 30 12.752 4.114 -4.906 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.230 3.109 -4.126 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.324 2.612 -1.806 1.00 0.00 C ATOM 466 CZ2 TRP A 30 13.884 1.934 -4.461 1.00 0.00 C ATOM 467 CZ3 TRP A 30 13.974 1.442 -2.113 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.249 1.111 -3.434 1.00 0.00 C ATOM 0 H TRP A 30 9.371 5.586 -2.476 1.00 0.00 H new ATOM 0 HA TRP A 30 10.795 3.650 -0.949 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.533 6.424 -1.859 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.585 5.449 -0.853 1.00 0.00 H new ATOM 0 HD1 TRP A 30 11.706 5.971 -4.438 1.00 0.00 H new ATOM 0 HE1 TRP A 30 12.811 4.158 -5.923 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.113 2.864 -0.777 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 14.096 1.680 -5.489 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.274 0.773 -1.320 1.00 0.00 H new ATOM 0 HH2 TRP A 30 14.761 0.186 -3.653 1.00 0.00 H new ATOM 479 N ASP A 31 9.201 5.687 0.730 1.00 0.00 N ATOM 480 CA ASP A 31 8.814 6.065 2.048 1.00 0.00 C ATOM 481 C ASP A 31 7.385 6.480 1.994 1.00 0.00 C ATOM 482 O ASP A 31 6.887 6.882 0.943 1.00 0.00 O ATOM 483 CB ASP A 31 9.678 7.207 2.638 1.00 0.00 C ATOM 484 CG ASP A 31 9.437 8.567 2.003 1.00 0.00 C ATOM 485 OD1 ASP A 31 8.734 9.413 2.601 1.00 0.00 O ATOM 486 OD2 ASP A 31 9.953 8.826 0.899 1.00 0.00 O ATOM 0 H ASP A 31 8.500 5.899 0.020 1.00 0.00 H new ATOM 0 HA ASP A 31 8.962 5.211 2.709 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.482 7.279 3.708 1.00 0.00 H new ATOM 0 HB3 ASP A 31 10.730 6.947 2.523 1.00 0.00 H new ATOM 491 N PHE A 32 6.704 6.314 3.064 1.00 0.00 N ATOM 492 CA PHE A 32 5.344 6.785 3.132 1.00 0.00 C ATOM 493 C PHE A 32 5.342 8.292 3.307 1.00 0.00 C ATOM 494 O PHE A 32 4.822 9.021 2.466 1.00 0.00 O ATOM 495 CB PHE A 32 4.480 6.045 4.197 1.00 0.00 C ATOM 496 CG PHE A 32 4.957 6.093 5.634 1.00 0.00 C ATOM 497 CD1 PHE A 32 5.858 5.162 6.102 1.00 0.00 C ATOM 498 CD2 PHE A 32 4.481 7.055 6.512 1.00 0.00 C ATOM 499 CE1 PHE A 32 6.283 5.182 7.410 1.00 0.00 C ATOM 500 CE2 PHE A 32 4.906 7.083 7.823 1.00 0.00 C ATOM 501 CZ PHE A 32 5.808 6.144 8.272 1.00 0.00 C ATOM 0 H PHE A 32 7.049 5.860 3.909 1.00 0.00 H new ATOM 0 HA PHE A 32 4.856 6.544 2.187 1.00 0.00 H new ATOM 0 HB2 PHE A 32 3.473 6.460 4.162 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.404 4.999 3.902 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.237 4.405 5.432 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.770 7.790 6.165 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.989 4.443 7.760 1.00 0.00 H new ATOM 0 HE2 PHE A 32 4.532 7.840 8.497 1.00 0.00 H new ATOM 0 HZ PHE A 32 6.142 6.163 9.299 1.00 0.00 H new ATOM 511 N THR A 33 5.970 8.754 4.359 1.00 0.00 N ATOM 512 CA THR A 33 6.104 10.159 4.657 1.00 0.00 C ATOM 513 C THR A 33 7.230 10.311 5.684 1.00 0.00 C ATOM 514 O THR A 33 6.998 10.305 6.894 1.00 0.00 O ATOM 515 CB THR A 33 4.782 10.771 5.234 1.00 0.00 C ATOM 516 OG1 THR A 33 3.667 10.472 4.366 1.00 0.00 O ATOM 517 CG2 THR A 33 4.890 12.283 5.376 1.00 0.00 C ATOM 0 H THR A 33 6.414 8.149 5.050 1.00 0.00 H new ATOM 0 HA THR A 33 6.327 10.696 3.735 1.00 0.00 H new ATOM 0 HB THR A 33 4.622 10.327 6.217 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.999 10.253 3.471 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.957 12.678 5.779 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.709 12.527 6.052 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.081 12.727 4.399 1.00 0.00 H new ATOM 525 N PHE A 34 8.439 10.292 5.205 1.00 0.00 N ATOM 526 CA PHE A 34 9.598 10.445 6.061 1.00 0.00 C ATOM 527 C PHE A 34 10.045 11.893 6.080 1.00 0.00 C ATOM 528 O PHE A 34 10.489 12.433 5.059 1.00 0.00 O ATOM 529 CB PHE A 34 10.741 9.529 5.604 1.00 0.00 C ATOM 530 CG PHE A 34 11.958 9.550 6.501 1.00 0.00 C ATOM 531 CD1 PHE A 34 11.978 8.824 7.681 1.00 0.00 C ATOM 532 CD2 PHE A 34 13.082 10.283 6.154 1.00 0.00 C ATOM 533 CE1 PHE A 34 13.093 8.829 8.495 1.00 0.00 C ATOM 534 CE2 PHE A 34 14.198 10.295 6.965 1.00 0.00 C ATOM 535 CZ PHE A 34 14.204 9.566 8.138 1.00 0.00 C ATOM 0 H PHE A 34 8.658 10.171 4.216 1.00 0.00 H new ATOM 0 HA PHE A 34 9.321 10.153 7.074 1.00 0.00 H new ATOM 0 HB2 PHE A 34 10.368 8.507 5.543 1.00 0.00 H new ATOM 0 HB3 PHE A 34 11.042 9.819 4.597 1.00 0.00 H new ATOM 0 HD1 PHE A 34 11.111 8.247 7.967 1.00 0.00 H new ATOM 0 HD2 PHE A 34 13.084 10.852 5.236 1.00 0.00 H new ATOM 0 HE1 PHE A 34 13.096 8.256 9.411 1.00 0.00 H new ATOM 0 HE2 PHE A 34 15.065 10.873 6.683 1.00 0.00 H new ATOM 0 HZ PHE A 34 15.076 9.573 8.775 1.00 0.00 H new ATOM 545 N THR A 35 9.917 12.516 7.211 1.00 0.00 N ATOM 546 CA THR A 35 10.308 13.893 7.366 1.00 0.00 C ATOM 547 C THR A 35 11.660 13.981 8.075 1.00 0.00 C ATOM 548 O THR A 35 12.143 12.976 8.636 1.00 0.00 O ATOM 549 CB THR A 35 9.249 14.644 8.179 1.00 0.00 C ATOM 550 OG1 THR A 35 7.953 14.372 7.610 1.00 0.00 O ATOM 551 CG2 THR A 35 9.501 16.148 8.148 1.00 0.00 C ATOM 0 H THR A 35 9.539 12.088 8.056 1.00 0.00 H new ATOM 0 HA THR A 35 10.396 14.348 6.379 1.00 0.00 H new ATOM 0 HB THR A 35 9.296 14.308 9.215 1.00 0.00 H new ATOM 0 HG1 THR A 35 7.265 14.846 8.122 1.00 0.00 H new ATOM 0 HG21 THR A 35 8.735 16.657 8.733 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.482 16.361 8.571 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.466 16.502 7.118 1.00 0.00 H new TER 559 THR A 35