USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=11 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 Set 1.1: A 25 MET CE :methyl -174:sc= 0 (180deg=-0.0485) USER MOD Set 1.2: A 27 TYR OH : rot 80:sc= 0.0987 USER MOD Single : A 1 ASP N :NH3+ -109:sc= 0.173 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 178:sc= -0.162 (180deg=-0.175) USER MOD Single : A 11 LYS NZ :NH3+ -140:sc= 1.18 (180deg=0.299) USER MOD Single : A 17 LYS NZ :NH3+ 162:sc= -0.0574 (180deg=-0.408) USER MOD Single : A 18 HIS : no HD1:sc= -0.126 X(o=-0.13,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 168:sc=-0.00654 (180deg=-0.192) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -162:sc= 0.926 (180deg=0.704) USER MOD Single : A 33 THR OG1 : rot 60:sc= 0.26 USER MOD Single : A 35 THR OG1 : rot -7:sc= 0.245 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.011 -12.358 0.946 1.00 0.00 N ATOM 2 CA ASP A 1 7.121 -11.452 0.677 1.00 0.00 C ATOM 3 C ASP A 1 6.613 -10.056 0.674 1.00 0.00 C ATOM 4 O ASP A 1 5.412 -9.842 0.535 1.00 0.00 O ATOM 5 CB ASP A 1 7.776 -11.765 -0.670 1.00 0.00 C ATOM 6 CG ASP A 1 8.518 -13.065 -0.667 1.00 0.00 C ATOM 7 OD1 ASP A 1 7.893 -14.118 -0.856 1.00 0.00 O ATOM 8 OD2 ASP A 1 9.750 -13.057 -0.459 1.00 0.00 O ATOM 0 H1 ASP A 1 6.114 -12.759 1.900 1.00 0.00 H new ATOM 0 H2 ASP A 1 5.114 -11.835 0.885 1.00 0.00 H new ATOM 0 H3 ASP A 1 6.012 -13.126 0.245 1.00 0.00 H new ATOM 0 HA ASP A 1 7.874 -11.579 1.455 1.00 0.00 H new ATOM 0 HB2 ASP A 1 7.009 -11.792 -1.444 1.00 0.00 H new ATOM 0 HB3 ASP A 1 8.464 -10.960 -0.930 1.00 0.00 H new ATOM 15 N CYS A 2 7.487 -9.102 0.829 1.00 0.00 N ATOM 16 CA CYS A 2 7.086 -7.741 0.810 1.00 0.00 C ATOM 17 C CYS A 2 6.928 -7.248 -0.603 1.00 0.00 C ATOM 18 O CYS A 2 7.362 -7.898 -1.575 1.00 0.00 O ATOM 19 CB CYS A 2 8.060 -6.874 1.585 1.00 0.00 C ATOM 20 SG CYS A 2 9.807 -7.010 1.081 1.00 0.00 S ATOM 0 H CYS A 2 8.486 -9.253 0.970 1.00 0.00 H new ATOM 0 HA CYS A 2 6.115 -7.670 1.301 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.751 -5.833 1.485 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.984 -7.129 2.642 1.00 0.00 H new ATOM 25 N ARG A 3 6.270 -6.157 -0.721 1.00 0.00 N ATOM 26 CA ARG A 3 6.044 -5.520 -1.980 1.00 0.00 C ATOM 27 C ARG A 3 7.172 -4.558 -2.204 1.00 0.00 C ATOM 28 O ARG A 3 7.527 -3.791 -1.282 1.00 0.00 O ATOM 29 CB ARG A 3 4.764 -4.680 -1.948 1.00 0.00 C ATOM 30 CG ARG A 3 3.507 -5.348 -1.428 1.00 0.00 C ATOM 31 CD ARG A 3 3.061 -6.515 -2.266 1.00 0.00 C ATOM 32 NE ARG A 3 1.750 -6.993 -1.817 1.00 0.00 N ATOM 33 CZ ARG A 3 1.414 -8.273 -1.639 1.00 0.00 C ATOM 34 NH1 ARG A 3 2.314 -9.234 -1.808 1.00 0.00 N ATOM 35 NH2 ARG A 3 0.177 -8.590 -1.286 1.00 0.00 N ATOM 0 H ARG A 3 5.859 -5.662 0.071 1.00 0.00 H new ATOM 0 HA ARG A 3 5.967 -6.285 -2.753 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.955 -3.798 -1.337 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.565 -4.329 -2.961 1.00 0.00 H new ATOM 0 HG2 ARG A 3 3.681 -5.688 -0.407 1.00 0.00 H new ATOM 0 HG3 ARG A 3 2.704 -4.612 -1.386 1.00 0.00 H new ATOM 0 HD2 ARG A 3 3.009 -6.220 -3.314 1.00 0.00 H new ATOM 0 HD3 ARG A 3 3.792 -7.321 -2.198 1.00 0.00 H new ATOM 0 HE ARG A 3 1.036 -6.290 -1.625 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.269 -8.997 -2.076 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.050 -10.210 -1.670 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -0.518 -7.856 -1.150 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -0.080 -9.568 -1.150 1.00 0.00 H new ATOM 49 N TYR A 4 7.755 -4.588 -3.367 1.00 0.00 N ATOM 50 CA TYR A 4 8.702 -3.625 -3.724 1.00 0.00 C ATOM 51 C TYR A 4 7.970 -2.405 -4.281 1.00 0.00 C ATOM 52 O TYR A 4 6.746 -2.279 -4.112 1.00 0.00 O ATOM 53 CB TYR A 4 9.689 -4.192 -4.715 1.00 0.00 C ATOM 54 CG TYR A 4 10.646 -5.213 -4.136 1.00 0.00 C ATOM 55 CD1 TYR A 4 10.671 -6.511 -4.606 1.00 0.00 C ATOM 56 CD2 TYR A 4 11.538 -4.866 -3.122 1.00 0.00 C ATOM 57 CE1 TYR A 4 11.557 -7.435 -4.089 1.00 0.00 C ATOM 58 CE2 TYR A 4 12.420 -5.786 -2.604 1.00 0.00 C ATOM 59 CZ TYR A 4 12.427 -7.066 -3.090 1.00 0.00 C ATOM 60 OH TYR A 4 13.317 -7.988 -2.581 1.00 0.00 O ATOM 0 H TYR A 4 7.572 -5.292 -4.083 1.00 0.00 H new ATOM 0 HA TYR A 4 9.277 -3.320 -2.849 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.137 -4.654 -5.534 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.267 -3.372 -5.142 1.00 0.00 H new ATOM 0 HD1 TYR A 4 9.988 -6.807 -5.389 1.00 0.00 H new ATOM 0 HD2 TYR A 4 11.536 -3.857 -2.736 1.00 0.00 H new ATOM 0 HE1 TYR A 4 11.567 -8.446 -4.469 1.00 0.00 H new ATOM 0 HE2 TYR A 4 13.103 -5.500 -1.818 1.00 0.00 H new ATOM 0 HH TYR A 4 13.861 -7.567 -1.883 1.00 0.00 H new ATOM 70 N MET A 5 8.681 -1.517 -4.932 1.00 0.00 N ATOM 71 CA MET A 5 8.074 -0.285 -5.403 1.00 0.00 C ATOM 72 C MET A 5 7.057 -0.600 -6.474 1.00 0.00 C ATOM 73 O MET A 5 7.284 -1.474 -7.308 1.00 0.00 O ATOM 74 CB MET A 5 9.114 0.683 -5.947 1.00 0.00 C ATOM 75 CG MET A 5 8.649 2.113 -5.893 1.00 0.00 C ATOM 76 SD MET A 5 9.763 3.260 -6.685 1.00 0.00 S ATOM 77 CE MET A 5 9.108 4.790 -6.026 1.00 0.00 C ATOM 0 H MET A 5 9.673 -1.618 -5.149 1.00 0.00 H new ATOM 0 HA MET A 5 7.585 0.195 -4.555 1.00 0.00 H new ATOM 0 HB2 MET A 5 10.036 0.582 -5.374 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.349 0.419 -6.978 1.00 0.00 H new ATOM 0 HG2 MET A 5 7.670 2.185 -6.367 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.521 2.405 -4.851 1.00 0.00 H new ATOM 0 HE1 MET A 5 9.706 5.627 -6.386 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.076 4.915 -6.353 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.142 4.761 -4.937 1.00 0.00 H new ATOM 87 N PHE A 6 5.919 0.076 -6.393 1.00 0.00 N ATOM 88 CA PHE A 6 4.780 -0.089 -7.307 1.00 0.00 C ATOM 89 C PHE A 6 3.982 -1.345 -6.981 1.00 0.00 C ATOM 90 O PHE A 6 2.987 -1.648 -7.638 1.00 0.00 O ATOM 91 CB PHE A 6 5.171 -0.020 -8.801 1.00 0.00 C ATOM 92 CG PHE A 6 5.795 1.289 -9.201 1.00 0.00 C ATOM 93 CD1 PHE A 6 7.170 1.441 -9.198 1.00 0.00 C ATOM 94 CD2 PHE A 6 5.010 2.364 -9.565 1.00 0.00 C ATOM 95 CE1 PHE A 6 7.752 2.634 -9.546 1.00 0.00 C ATOM 96 CE2 PHE A 6 5.586 3.569 -9.920 1.00 0.00 C ATOM 97 CZ PHE A 6 6.961 3.703 -9.910 1.00 0.00 C ATOM 0 H PHE A 6 5.751 0.777 -5.671 1.00 0.00 H new ATOM 0 HA PHE A 6 4.131 0.770 -7.139 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.868 -0.828 -9.023 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.282 -0.190 -9.409 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.796 0.607 -8.917 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.935 2.263 -9.573 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.827 2.735 -9.535 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.963 4.404 -10.205 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.415 4.643 -10.187 1.00 0.00 H new ATOM 107 N GLY A 7 4.406 -2.056 -5.950 1.00 0.00 N ATOM 108 CA GLY A 7 3.656 -3.181 -5.486 1.00 0.00 C ATOM 109 C GLY A 7 2.519 -2.689 -4.630 1.00 0.00 C ATOM 110 O GLY A 7 2.717 -1.777 -3.830 1.00 0.00 O ATOM 0 H GLY A 7 5.262 -1.866 -5.429 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.272 -3.753 -6.331 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.297 -3.851 -4.913 1.00 0.00 H new ATOM 114 N ASP A 8 1.347 -3.251 -4.825 1.00 0.00 N ATOM 115 CA ASP A 8 0.120 -2.832 -4.118 1.00 0.00 C ATOM 116 C ASP A 8 0.235 -2.974 -2.637 1.00 0.00 C ATOM 117 O ASP A 8 0.783 -3.963 -2.133 1.00 0.00 O ATOM 118 CB ASP A 8 -1.059 -3.621 -4.620 1.00 0.00 C ATOM 119 CG ASP A 8 -2.353 -3.360 -3.882 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.997 -2.327 -4.136 1.00 0.00 O ATOM 121 OD2 ASP A 8 -2.774 -4.218 -3.069 1.00 0.00 O ATOM 0 H ASP A 8 1.199 -4.019 -5.480 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.026 -1.773 -4.329 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.207 -3.396 -5.676 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.825 -4.683 -4.550 1.00 0.00 H new ATOM 126 N CYS A 9 -0.295 -2.027 -1.936 1.00 0.00 N ATOM 127 CA CYS A 9 -0.160 -2.041 -0.527 1.00 0.00 C ATOM 128 C CYS A 9 -1.422 -1.577 0.146 1.00 0.00 C ATOM 129 O CYS A 9 -2.252 -0.857 -0.456 1.00 0.00 O ATOM 130 CB CYS A 9 1.009 -1.165 -0.129 1.00 0.00 C ATOM 131 SG CYS A 9 0.736 0.641 -0.351 1.00 0.00 S ATOM 0 H CYS A 9 -0.821 -1.241 -2.317 1.00 0.00 H new ATOM 0 HA CYS A 9 0.026 -3.065 -0.202 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.247 -1.356 0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.881 -1.460 -0.713 1.00 0.00 H new ATOM 136 N GLU A 10 -1.595 -2.015 1.357 1.00 0.00 N ATOM 137 CA GLU A 10 -2.689 -1.605 2.184 1.00 0.00 C ATOM 138 C GLU A 10 -2.115 -0.911 3.397 1.00 0.00 C ATOM 139 O GLU A 10 -2.620 0.107 3.854 1.00 0.00 O ATOM 140 CB GLU A 10 -3.469 -2.821 2.631 1.00 0.00 C ATOM 141 CG GLU A 10 -4.033 -3.646 1.501 1.00 0.00 C ATOM 142 CD GLU A 10 -4.714 -4.873 2.002 1.00 0.00 C ATOM 143 OE1 GLU A 10 -5.911 -4.812 2.323 1.00 0.00 O ATOM 144 OE2 GLU A 10 -4.061 -5.929 2.103 1.00 0.00 O ATOM 0 H GLU A 10 -0.967 -2.681 1.806 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.353 -0.938 1.634 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.819 -3.452 3.237 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.288 -2.497 3.273 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.740 -3.045 0.929 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.230 -3.928 0.820 1.00 0.00 H new ATOM 151 N LYS A 11 -1.031 -1.464 3.884 1.00 0.00 N ATOM 152 CA LYS A 11 -0.346 -1.000 5.040 1.00 0.00 C ATOM 153 C LYS A 11 1.130 -0.990 4.737 1.00 0.00 C ATOM 154 O LYS A 11 1.561 -1.518 3.710 1.00 0.00 O ATOM 155 CB LYS A 11 -0.662 -1.933 6.214 1.00 0.00 C ATOM 156 CG LYS A 11 -0.439 -3.404 5.893 1.00 0.00 C ATOM 157 CD LYS A 11 -0.980 -4.322 6.960 1.00 0.00 C ATOM 158 CE LYS A 11 -0.745 -5.787 6.601 1.00 0.00 C ATOM 159 NZ LYS A 11 -1.355 -6.168 5.295 1.00 0.00 N ATOM 0 H LYS A 11 -0.594 -2.282 3.460 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.662 0.008 5.309 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.041 -1.656 7.066 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.699 -1.788 6.515 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.915 -3.640 4.941 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.628 -3.587 5.770 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.501 -4.097 7.913 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.047 -4.144 7.090 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.327 -5.980 6.566 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.157 -6.419 7.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.776 -7.116 5.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.094 -5.481 5.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.621 -6.174 4.558 1.00 0.00 H new ATOM 173 N ASP A 12 1.909 -0.460 5.629 1.00 0.00 N ATOM 174 CA ASP A 12 3.356 -0.332 5.389 1.00 0.00 C ATOM 175 C ASP A 12 4.044 -1.652 5.540 1.00 0.00 C ATOM 176 O ASP A 12 5.160 -1.849 5.046 1.00 0.00 O ATOM 177 CB ASP A 12 4.010 0.704 6.295 1.00 0.00 C ATOM 178 CG ASP A 12 3.460 2.075 6.077 1.00 0.00 C ATOM 179 OD1 ASP A 12 2.693 2.566 6.942 1.00 0.00 O ATOM 180 OD2 ASP A 12 3.722 2.679 5.022 1.00 0.00 O ATOM 0 H ASP A 12 1.592 -0.104 6.531 1.00 0.00 H new ATOM 0 HA ASP A 12 3.468 0.014 4.362 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.863 0.417 7.336 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.085 0.713 6.116 1.00 0.00 H new ATOM 185 N GLU A 13 3.344 -2.583 6.165 1.00 0.00 N ATOM 186 CA GLU A 13 3.869 -3.912 6.419 1.00 0.00 C ATOM 187 C GLU A 13 3.977 -4.681 5.149 1.00 0.00 C ATOM 188 O GLU A 13 4.765 -5.626 5.050 1.00 0.00 O ATOM 189 CB GLU A 13 2.964 -4.686 7.321 1.00 0.00 C ATOM 190 CG GLU A 13 2.756 -4.073 8.682 1.00 0.00 C ATOM 191 CD GLU A 13 2.060 -5.022 9.601 1.00 0.00 C ATOM 192 OE1 GLU A 13 2.751 -5.753 10.343 1.00 0.00 O ATOM 193 OE2 GLU A 13 0.826 -5.083 9.589 1.00 0.00 O ATOM 0 H GLU A 13 2.395 -2.438 6.511 1.00 0.00 H new ATOM 0 HA GLU A 13 4.847 -3.782 6.883 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.995 -4.794 6.834 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.371 -5.689 7.448 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.719 -3.791 9.108 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.170 -3.159 8.586 1.00 0.00 H new ATOM 200 N ASP A 14 3.175 -4.287 4.177 1.00 0.00 N ATOM 201 CA ASP A 14 3.159 -4.973 2.922 1.00 0.00 C ATOM 202 C ASP A 14 4.430 -4.652 2.176 1.00 0.00 C ATOM 203 O ASP A 14 4.960 -5.476 1.469 1.00 0.00 O ATOM 204 CB ASP A 14 1.954 -4.584 2.044 1.00 0.00 C ATOM 205 CG ASP A 14 0.585 -4.758 2.675 1.00 0.00 C ATOM 206 OD1 ASP A 14 0.177 -5.897 2.985 1.00 0.00 O ATOM 207 OD2 ASP A 14 -0.125 -3.771 2.827 1.00 0.00 O ATOM 0 H ASP A 14 2.533 -3.497 4.243 1.00 0.00 H new ATOM 0 HA ASP A 14 3.078 -6.039 3.133 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.066 -3.540 1.750 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.989 -5.178 1.131 1.00 0.00 H new ATOM 212 N CYS A 15 4.942 -3.465 2.388 1.00 0.00 N ATOM 213 CA CYS A 15 6.107 -2.999 1.678 1.00 0.00 C ATOM 214 C CYS A 15 7.362 -3.381 2.416 1.00 0.00 C ATOM 215 O CYS A 15 7.343 -3.593 3.628 1.00 0.00 O ATOM 216 CB CYS A 15 6.058 -1.498 1.557 1.00 0.00 C ATOM 217 SG CYS A 15 4.449 -0.882 1.002 1.00 0.00 S ATOM 0 H CYS A 15 4.563 -2.795 3.057 1.00 0.00 H new ATOM 0 HA CYS A 15 6.114 -3.458 0.689 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.297 -1.054 2.523 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.827 -1.171 0.857 1.00 0.00 H new ATOM 222 N CYS A 16 8.439 -3.483 1.691 1.00 0.00 N ATOM 223 CA CYS A 16 9.736 -3.788 2.248 1.00 0.00 C ATOM 224 C CYS A 16 10.256 -2.634 3.150 1.00 0.00 C ATOM 225 O CYS A 16 9.618 -1.571 3.260 1.00 0.00 O ATOM 226 CB CYS A 16 10.698 -4.079 1.119 1.00 0.00 C ATOM 227 SG CYS A 16 10.109 -5.351 -0.056 1.00 0.00 S ATOM 0 H CYS A 16 8.446 -3.355 0.679 1.00 0.00 H new ATOM 0 HA CYS A 16 9.652 -4.668 2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.889 -3.156 0.572 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.649 -4.403 1.541 1.00 0.00 H new ATOM 232 N LYS A 17 11.420 -2.835 3.740 1.00 0.00 N ATOM 233 CA LYS A 17 11.984 -1.928 4.763 1.00 0.00 C ATOM 234 C LYS A 17 12.266 -0.542 4.231 1.00 0.00 C ATOM 235 O LYS A 17 11.787 0.454 4.759 1.00 0.00 O ATOM 236 CB LYS A 17 13.274 -2.500 5.308 1.00 0.00 C ATOM 237 CG LYS A 17 13.161 -3.878 5.896 1.00 0.00 C ATOM 238 CD LYS A 17 12.207 -3.925 7.078 1.00 0.00 C ATOM 239 CE LYS A 17 12.225 -5.288 7.747 1.00 0.00 C ATOM 240 NZ LYS A 17 13.549 -5.603 8.330 1.00 0.00 N ATOM 0 H LYS A 17 12.017 -3.635 3.531 1.00 0.00 H new ATOM 0 HA LYS A 17 11.230 -1.843 5.546 1.00 0.00 H new ATOM 0 HB2 LYS A 17 14.011 -2.524 4.505 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.658 -1.825 6.073 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.818 -4.571 5.128 1.00 0.00 H new ATOM 0 HG3 LYS A 17 14.147 -4.217 6.214 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.483 -3.158 7.802 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.196 -3.696 6.741 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.468 -5.317 8.531 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.959 -6.053 7.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.449 -6.372 9.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 14.199 -5.900 7.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 13.930 -4.759 8.803 1.00 0.00 H new ATOM 254 N HIS A 18 13.034 -0.494 3.185 1.00 0.00 N ATOM 255 CA HIS A 18 13.455 0.773 2.540 1.00 0.00 C ATOM 256 C HIS A 18 12.310 1.420 1.742 1.00 0.00 C ATOM 257 O HIS A 18 12.518 2.379 0.999 1.00 0.00 O ATOM 258 CB HIS A 18 14.668 0.542 1.605 1.00 0.00 C ATOM 259 CG HIS A 18 15.952 0.131 2.292 1.00 0.00 C ATOM 260 ND1 HIS A 18 17.146 0.813 2.168 1.00 0.00 N ATOM 261 CD2 HIS A 18 16.222 -0.937 3.080 1.00 0.00 C ATOM 262 CE1 HIS A 18 18.077 0.161 2.859 1.00 0.00 C ATOM 263 NE2 HIS A 18 17.569 -0.919 3.439 1.00 0.00 N ATOM 0 H HIS A 18 13.405 -1.327 2.729 1.00 0.00 H new ATOM 0 HA HIS A 18 13.741 1.453 3.342 1.00 0.00 H new ATOM 0 HB2 HIS A 18 14.403 -0.226 0.879 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.853 1.459 1.046 1.00 0.00 H new ATOM 0 HD2 HIS A 18 15.505 -1.686 3.383 1.00 0.00 H new ATOM 0 HE1 HIS A 18 19.109 0.470 2.938 1.00 0.00 H new ATOM 0 HE2 HIS A 18 18.061 -1.594 4.024 1.00 0.00 H new ATOM 271 N LEU A 19 11.121 0.922 1.928 1.00 0.00 N ATOM 272 CA LEU A 19 9.962 1.379 1.217 1.00 0.00 C ATOM 273 C LEU A 19 8.886 1.705 2.223 1.00 0.00 C ATOM 274 O LEU A 19 9.089 1.574 3.434 1.00 0.00 O ATOM 275 CB LEU A 19 9.461 0.253 0.293 1.00 0.00 C ATOM 276 CG LEU A 19 10.446 -0.288 -0.751 1.00 0.00 C ATOM 277 CD1 LEU A 19 9.896 -1.508 -1.400 1.00 0.00 C ATOM 278 CD2 LEU A 19 10.718 0.731 -1.818 1.00 0.00 C ATOM 0 H LEU A 19 10.927 0.172 2.591 1.00 0.00 H new ATOM 0 HA LEU A 19 10.206 2.260 0.623 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.141 -0.580 0.919 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.577 0.615 -0.232 1.00 0.00 H new ATOM 0 HG LEU A 19 11.374 -0.524 -0.230 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.607 -1.879 -2.138 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.723 -2.275 -0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.955 -1.265 -1.893 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.419 0.319 -2.544 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.786 0.989 -2.320 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.147 1.625 -1.366 1.00 0.00 H new ATOM 290 N GLY A 20 7.774 2.120 1.728 1.00 0.00 N ATOM 291 CA GLY A 20 6.653 2.421 2.542 1.00 0.00 C ATOM 292 C GLY A 20 5.432 2.432 1.696 1.00 0.00 C ATOM 293 O GLY A 20 5.542 2.475 0.463 1.00 0.00 O ATOM 0 H GLY A 20 7.616 2.262 0.730 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.554 1.681 3.336 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.786 3.390 3.024 1.00 0.00 H new ATOM 297 N CYS A 21 4.295 2.400 2.302 1.00 0.00 N ATOM 298 CA CYS A 21 3.077 2.337 1.559 1.00 0.00 C ATOM 299 C CYS A 21 2.542 3.728 1.310 1.00 0.00 C ATOM 300 O CYS A 21 2.401 4.539 2.235 1.00 0.00 O ATOM 301 CB CYS A 21 2.048 1.469 2.298 1.00 0.00 C ATOM 302 SG CYS A 21 0.392 1.364 1.522 1.00 0.00 S ATOM 0 H CYS A 21 4.180 2.416 3.315 1.00 0.00 H new ATOM 0 HA CYS A 21 3.275 1.875 0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.450 0.460 2.390 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.931 1.859 3.309 1.00 0.00 H new ATOM 307 N LYS A 22 2.318 4.042 0.082 1.00 0.00 N ATOM 308 CA LYS A 22 1.692 5.271 -0.260 1.00 0.00 C ATOM 309 C LYS A 22 0.264 5.057 -0.544 1.00 0.00 C ATOM 310 O LYS A 22 -0.099 4.471 -1.557 1.00 0.00 O ATOM 311 CB LYS A 22 2.381 5.996 -1.395 1.00 0.00 C ATOM 312 CG LYS A 22 3.634 6.686 -0.955 1.00 0.00 C ATOM 313 CD LYS A 22 3.326 7.838 -0.001 1.00 0.00 C ATOM 314 CE LYS A 22 4.598 8.580 0.413 1.00 0.00 C ATOM 315 NZ LYS A 22 5.335 9.163 -0.741 1.00 0.00 N ATOM 0 H LYS A 22 2.564 3.454 -0.714 1.00 0.00 H new ATOM 0 HA LYS A 22 1.784 5.926 0.606 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.620 5.284 -2.185 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.697 6.729 -1.823 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.293 5.970 -0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.168 7.065 -1.826 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.637 8.534 -0.480 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.824 7.452 0.886 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.336 9.377 1.109 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.255 7.893 0.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.065 9.817 -0.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.786 8.401 -1.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.671 9.679 -1.352 1.00 0.00 H new ATOM 329 N ARG A 23 -0.544 5.593 0.328 1.00 0.00 N ATOM 330 CA ARG A 23 -1.988 5.463 0.287 1.00 0.00 C ATOM 331 C ARG A 23 -2.576 6.296 -0.820 1.00 0.00 C ATOM 332 O ARG A 23 -3.738 6.144 -1.181 1.00 0.00 O ATOM 333 CB ARG A 23 -2.632 5.873 1.619 1.00 0.00 C ATOM 334 CG ARG A 23 -2.436 4.926 2.800 1.00 0.00 C ATOM 335 CD ARG A 23 -1.012 4.813 3.300 1.00 0.00 C ATOM 336 NE ARG A 23 -0.939 3.959 4.496 1.00 0.00 N ATOM 337 CZ ARG A 23 0.183 3.579 5.109 1.00 0.00 C ATOM 338 NH1 ARG A 23 1.349 3.884 4.595 1.00 0.00 N ATOM 339 NH2 ARG A 23 0.132 2.863 6.225 1.00 0.00 N ATOM 0 H ARG A 23 -0.213 6.151 1.115 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.202 4.410 0.102 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.240 6.851 1.899 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.703 5.994 1.455 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.069 5.260 3.623 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.784 3.934 2.512 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.379 4.400 2.515 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.625 5.805 3.533 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.821 3.630 4.889 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.400 4.413 3.724 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.206 3.592 5.065 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.770 2.599 6.621 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.995 2.577 6.687 1.00 0.00 H new ATOM 353 N LYS A 24 -1.767 7.140 -1.396 1.00 0.00 N ATOM 354 CA LYS A 24 -2.254 8.006 -2.432 1.00 0.00 C ATOM 355 C LYS A 24 -2.190 7.263 -3.722 1.00 0.00 C ATOM 356 O LYS A 24 -3.043 7.411 -4.594 1.00 0.00 O ATOM 357 CB LYS A 24 -1.437 9.302 -2.523 1.00 0.00 C ATOM 358 CG LYS A 24 -1.515 10.179 -1.285 1.00 0.00 C ATOM 359 CD LYS A 24 -0.740 11.474 -1.468 1.00 0.00 C ATOM 360 CE LYS A 24 -0.838 12.354 -0.235 1.00 0.00 C ATOM 361 NZ LYS A 24 -0.168 13.658 -0.426 1.00 0.00 N ATOM 0 H LYS A 24 -0.778 7.247 -1.169 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.280 8.295 -2.204 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.393 9.047 -2.708 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.783 9.876 -3.383 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.558 10.406 -1.064 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.119 9.635 -0.427 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.306 11.248 -1.674 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.126 12.012 -2.333 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.887 12.519 0.009 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.390 11.838 0.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.260 14.226 0.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.839 13.504 -0.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.611 14.163 -1.220 1.00 0.00 H new ATOM 375 N MET A 25 -1.228 6.377 -3.789 1.00 0.00 N ATOM 376 CA MET A 25 -0.942 5.671 -4.997 1.00 0.00 C ATOM 377 C MET A 25 -1.308 4.186 -4.862 1.00 0.00 C ATOM 378 O MET A 25 -1.322 3.448 -5.837 1.00 0.00 O ATOM 379 CB MET A 25 0.537 5.847 -5.332 1.00 0.00 C ATOM 380 CG MET A 25 1.025 7.305 -5.340 1.00 0.00 C ATOM 381 SD MET A 25 0.037 8.409 -6.390 1.00 0.00 S ATOM 382 CE MET A 25 0.330 7.712 -8.012 1.00 0.00 C ATOM 0 H MET A 25 -0.625 6.130 -3.004 1.00 0.00 H new ATOM 0 HA MET A 25 -1.545 6.077 -5.809 1.00 0.00 H new ATOM 0 HB2 MET A 25 1.129 5.284 -4.610 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.728 5.409 -6.312 1.00 0.00 H new ATOM 0 HG2 MET A 25 1.015 7.686 -4.319 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.061 7.329 -5.679 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.126 8.349 -8.770 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.403 7.646 -8.191 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.108 6.715 -8.064 1.00 0.00 H new ATOM 392 N LYS A 26 -1.601 3.777 -3.619 1.00 0.00 N ATOM 393 CA LYS A 26 -1.994 2.395 -3.226 1.00 0.00 C ATOM 394 C LYS A 26 -0.893 1.422 -3.523 1.00 0.00 C ATOM 395 O LYS A 26 -1.111 0.215 -3.659 1.00 0.00 O ATOM 396 CB LYS A 26 -3.324 1.919 -3.853 1.00 0.00 C ATOM 397 CG LYS A 26 -4.554 2.738 -3.449 1.00 0.00 C ATOM 398 CD LYS A 26 -4.532 4.115 -4.065 1.00 0.00 C ATOM 399 CE LYS A 26 -5.663 4.977 -3.557 1.00 0.00 C ATOM 400 NZ LYS A 26 -5.700 6.278 -4.243 1.00 0.00 N ATOM 0 H LYS A 26 -1.573 4.414 -2.823 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.165 2.431 -2.150 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.228 1.946 -4.938 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.490 0.879 -3.573 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.458 2.214 -3.759 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.593 2.825 -2.363 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.580 4.597 -3.843 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.600 4.029 -5.149 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.611 4.460 -3.705 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.549 5.133 -2.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.266 6.949 -3.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.732 6.644 -4.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.128 6.162 -5.184 1.00 0.00 H new ATOM 414 N TYR A 27 0.293 1.936 -3.536 1.00 0.00 N ATOM 415 CA TYR A 27 1.449 1.117 -3.792 1.00 0.00 C ATOM 416 C TYR A 27 2.619 1.538 -2.957 1.00 0.00 C ATOM 417 O TYR A 27 2.625 2.635 -2.371 1.00 0.00 O ATOM 418 CB TYR A 27 1.838 1.000 -5.299 1.00 0.00 C ATOM 419 CG TYR A 27 2.240 2.274 -6.043 1.00 0.00 C ATOM 420 CD1 TYR A 27 3.319 3.050 -5.630 1.00 0.00 C ATOM 421 CD2 TYR A 27 1.572 2.657 -7.194 1.00 0.00 C ATOM 422 CE1 TYR A 27 3.713 4.164 -6.331 1.00 0.00 C ATOM 423 CE2 TYR A 27 1.955 3.778 -7.902 1.00 0.00 C ATOM 424 CZ TYR A 27 3.027 4.529 -7.465 1.00 0.00 C ATOM 425 OH TYR A 27 3.429 5.634 -8.180 1.00 0.00 O ATOM 0 H TYR A 27 0.495 2.922 -3.373 1.00 0.00 H new ATOM 0 HA TYR A 27 1.154 0.111 -3.493 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.666 0.295 -5.375 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.993 0.558 -5.828 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.859 2.770 -4.738 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.737 2.068 -7.544 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.556 4.749 -5.993 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.418 4.066 -8.794 1.00 0.00 H new ATOM 0 HH TYR A 27 4.198 5.399 -8.740 1.00 0.00 H new ATOM 435 N CYS A 28 3.595 0.695 -2.913 1.00 0.00 N ATOM 436 CA CYS A 28 4.764 0.936 -2.155 1.00 0.00 C ATOM 437 C CYS A 28 5.705 1.833 -2.914 1.00 0.00 C ATOM 438 O CYS A 28 5.971 1.626 -4.106 1.00 0.00 O ATOM 439 CB CYS A 28 5.435 -0.379 -1.807 1.00 0.00 C ATOM 440 SG CYS A 28 4.350 -1.523 -0.907 1.00 0.00 S ATOM 0 H CYS A 28 3.598 -0.194 -3.413 1.00 0.00 H new ATOM 0 HA CYS A 28 4.489 1.440 -1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.776 -0.859 -2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.320 -0.179 -1.204 1.00 0.00 H new ATOM 445 N ALA A 29 6.165 2.827 -2.246 1.00 0.00 N ATOM 446 CA ALA A 29 7.117 3.751 -2.764 1.00 0.00 C ATOM 447 C ALA A 29 8.326 3.628 -1.874 1.00 0.00 C ATOM 448 O ALA A 29 8.300 2.818 -0.962 1.00 0.00 O ATOM 449 CB ALA A 29 6.540 5.155 -2.714 1.00 0.00 C ATOM 0 H ALA A 29 5.881 3.030 -1.288 1.00 0.00 H new ATOM 0 HA ALA A 29 7.376 3.547 -3.803 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.269 5.862 -3.110 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.631 5.196 -3.314 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.306 5.416 -1.682 1.00 0.00 H new ATOM 455 N TRP A 30 9.349 4.431 -2.064 1.00 0.00 N ATOM 456 CA TRP A 30 10.546 4.368 -1.199 1.00 0.00 C ATOM 457 C TRP A 30 10.301 5.120 0.097 1.00 0.00 C ATOM 458 O TRP A 30 11.240 5.452 0.837 1.00 0.00 O ATOM 459 CB TRP A 30 11.775 4.976 -1.894 1.00 0.00 C ATOM 460 CG TRP A 30 12.246 4.227 -3.088 1.00 0.00 C ATOM 461 CD1 TRP A 30 11.993 4.503 -4.374 1.00 0.00 C ATOM 462 CD2 TRP A 30 13.068 3.082 -3.078 1.00 0.00 C ATOM 463 NE1 TRP A 30 12.606 3.575 -5.184 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.277 2.689 -4.399 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.632 2.364 -2.069 1.00 0.00 C ATOM 466 CZ2 TRP A 30 14.048 1.580 -4.731 1.00 0.00 C ATOM 467 CZ3 TRP A 30 14.402 1.262 -2.371 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.607 0.878 -3.700 1.00 0.00 C ATOM 0 H TRP A 30 9.394 5.136 -2.799 1.00 0.00 H new ATOM 0 HA TRP A 30 10.740 3.316 -0.992 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.539 5.997 -2.192 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.591 5.035 -1.174 1.00 0.00 H new ATOM 0 HD1 TRP A 30 11.396 5.332 -4.724 1.00 0.00 H new ATOM 0 HE1 TRP A 30 12.564 3.555 -6.203 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.477 2.655 -1.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 14.199 1.286 -5.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.852 0.689 -1.573 1.00 0.00 H new ATOM 0 HH2 TRP A 30 15.217 0.013 -3.915 1.00 0.00 H new ATOM 479 N ASP A 31 9.053 5.327 0.408 1.00 0.00 N ATOM 480 CA ASP A 31 8.675 6.171 1.461 1.00 0.00 C ATOM 481 C ASP A 31 7.275 5.850 1.914 1.00 0.00 C ATOM 482 O ASP A 31 6.384 5.619 1.092 1.00 0.00 O ATOM 483 CB ASP A 31 8.750 7.573 0.937 1.00 0.00 C ATOM 484 CG ASP A 31 8.388 8.616 1.947 1.00 0.00 C ATOM 485 OD1 ASP A 31 7.385 9.317 1.775 1.00 0.00 O ATOM 486 OD2 ASP A 31 9.121 8.758 2.948 1.00 0.00 O ATOM 0 H ASP A 31 8.269 4.897 -0.084 1.00 0.00 H new ATOM 0 HA ASP A 31 9.331 6.042 2.322 1.00 0.00 H new ATOM 0 HB2 ASP A 31 9.762 7.763 0.579 1.00 0.00 H new ATOM 0 HB3 ASP A 31 8.085 7.666 0.078 1.00 0.00 H new ATOM 491 N PHE A 32 7.108 5.778 3.206 1.00 0.00 N ATOM 492 CA PHE A 32 5.810 5.524 3.828 1.00 0.00 C ATOM 493 C PHE A 32 5.011 6.818 3.897 1.00 0.00 C ATOM 494 O PHE A 32 5.451 7.851 3.414 1.00 0.00 O ATOM 495 CB PHE A 32 5.977 4.914 5.244 1.00 0.00 C ATOM 496 CG PHE A 32 6.634 5.812 6.280 1.00 0.00 C ATOM 497 CD1 PHE A 32 7.995 5.741 6.510 1.00 0.00 C ATOM 498 CD2 PHE A 32 5.878 6.713 7.033 1.00 0.00 C ATOM 499 CE1 PHE A 32 8.593 6.542 7.463 1.00 0.00 C ATOM 500 CE2 PHE A 32 6.475 7.516 7.983 1.00 0.00 C ATOM 501 CZ PHE A 32 7.833 7.428 8.200 1.00 0.00 C ATOM 0 H PHE A 32 7.869 5.893 3.875 1.00 0.00 H new ATOM 0 HA PHE A 32 5.270 4.801 3.217 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.993 4.626 5.613 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.565 4.000 5.158 1.00 0.00 H new ATOM 0 HD1 PHE A 32 8.598 5.051 5.938 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.813 6.782 6.870 1.00 0.00 H new ATOM 0 HE1 PHE A 32 9.658 6.475 7.632 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.879 8.212 8.555 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.302 8.052 8.946 1.00 0.00 H new ATOM 511 N THR A 33 3.882 6.781 4.528 1.00 0.00 N ATOM 512 CA THR A 33 3.057 7.939 4.601 1.00 0.00 C ATOM 513 C THR A 33 3.296 8.745 5.890 1.00 0.00 C ATOM 514 O THR A 33 2.908 8.336 6.989 1.00 0.00 O ATOM 515 CB THR A 33 1.594 7.552 4.470 1.00 0.00 C ATOM 516 OG1 THR A 33 1.400 6.906 3.196 1.00 0.00 O ATOM 517 CG2 THR A 33 0.711 8.773 4.569 1.00 0.00 C ATOM 0 H THR A 33 3.511 5.957 5.001 1.00 0.00 H new ATOM 0 HA THR A 33 3.329 8.587 3.768 1.00 0.00 H new ATOM 0 HB THR A 33 1.325 6.872 5.279 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.967 6.108 3.144 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.333 8.476 4.473 1.00 0.00 H new ATOM 0 HG22 THR A 33 0.864 9.255 5.535 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.964 9.471 3.771 1.00 0.00 H new ATOM 525 N PHE A 34 3.946 9.866 5.736 1.00 0.00 N ATOM 526 CA PHE A 34 4.195 10.776 6.827 1.00 0.00 C ATOM 527 C PHE A 34 3.472 12.080 6.537 1.00 0.00 C ATOM 528 O PHE A 34 3.926 12.882 5.709 1.00 0.00 O ATOM 529 CB PHE A 34 5.708 11.008 6.985 1.00 0.00 C ATOM 530 CG PHE A 34 6.117 11.956 8.089 1.00 0.00 C ATOM 531 CD1 PHE A 34 6.447 13.273 7.805 1.00 0.00 C ATOM 532 CD2 PHE A 34 6.190 11.526 9.401 1.00 0.00 C ATOM 533 CE1 PHE A 34 6.838 14.139 8.803 1.00 0.00 C ATOM 534 CE2 PHE A 34 6.579 12.393 10.406 1.00 0.00 C ATOM 535 CZ PHE A 34 6.904 13.698 10.106 1.00 0.00 C ATOM 0 H PHE A 34 4.323 10.179 4.841 1.00 0.00 H new ATOM 0 HA PHE A 34 3.824 10.357 7.763 1.00 0.00 H new ATOM 0 HB2 PHE A 34 6.187 10.045 7.163 1.00 0.00 H new ATOM 0 HB3 PHE A 34 6.098 11.389 6.041 1.00 0.00 H new ATOM 0 HD1 PHE A 34 6.397 13.625 6.785 1.00 0.00 H new ATOM 0 HD2 PHE A 34 5.941 10.503 9.643 1.00 0.00 H new ATOM 0 HE1 PHE A 34 7.092 15.161 8.564 1.00 0.00 H new ATOM 0 HE2 PHE A 34 6.628 12.047 11.428 1.00 0.00 H new ATOM 0 HZ PHE A 34 7.210 14.374 10.891 1.00 0.00 H new ATOM 545 N THR A 35 2.314 12.247 7.129 1.00 0.00 N ATOM 546 CA THR A 35 1.508 13.448 6.965 1.00 0.00 C ATOM 547 C THR A 35 0.610 13.638 8.191 1.00 0.00 C ATOM 548 O THR A 35 0.606 12.782 9.102 1.00 0.00 O ATOM 549 CB THR A 35 0.625 13.373 5.689 1.00 0.00 C ATOM 550 OG1 THR A 35 1.456 13.114 4.544 1.00 0.00 O ATOM 551 CG2 THR A 35 -0.112 14.688 5.466 1.00 0.00 C ATOM 0 H THR A 35 1.895 11.551 7.745 1.00 0.00 H new ATOM 0 HA THR A 35 2.187 14.294 6.861 1.00 0.00 H new ATOM 0 HB THR A 35 -0.101 12.571 5.822 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.399 13.153 4.809 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.724 14.614 4.567 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.751 14.897 6.324 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.611 15.495 5.347 1.00 0.00 H new TER 559 THR A 35