USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 222 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -166:sc= -0.0215 (180deg=-0.129) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 140:sc= -0.0235 USER MOD Single : A 18 SER OG : rot 37:sc= 0.26 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 23 SER OG : rot 171:sc= 0.601 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.308) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.906 11.724 4.954 1.00 0.00 N ATOM 2 CA GLY A 1 -4.637 12.240 4.364 1.00 0.00 C ATOM 3 C GLY A 1 -3.944 11.123 3.578 1.00 0.00 C ATOM 4 O GLY A 1 -4.304 10.832 2.454 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.375 12.484 5.487 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.535 11.396 4.193 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.694 10.932 5.594 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.846 13.084 3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.979 12.605 5.153 1.00 0.00 H new ATOM 10 N CYS A 2 -2.955 10.496 4.165 1.00 0.00 N ATOM 11 CA CYS A 2 -2.235 9.391 3.456 1.00 0.00 C ATOM 12 C CYS A 2 -2.623 8.032 4.054 1.00 0.00 C ATOM 13 O CYS A 2 -3.364 7.958 5.017 1.00 0.00 O ATOM 14 CB CYS A 2 -0.746 9.678 3.673 1.00 0.00 C ATOM 15 SG CYS A 2 -0.316 9.422 5.415 1.00 0.00 S ATOM 0 H CYS A 2 -2.614 10.701 5.104 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.486 9.349 2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.145 9.024 3.041 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.518 10.703 3.380 1.00 0.00 H new ATOM 20 N GLY A 3 -2.129 6.958 3.487 1.00 0.00 N ATOM 21 CA GLY A 3 -2.470 5.603 4.017 1.00 0.00 C ATOM 22 C GLY A 3 -1.194 4.773 4.190 1.00 0.00 C ATOM 23 O GLY A 3 -0.323 4.772 3.340 1.00 0.00 O ATOM 0 H GLY A 3 -1.505 6.962 2.680 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.986 5.696 4.973 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.153 5.097 3.334 1.00 0.00 H new ATOM 27 N GLY A 4 -1.082 4.063 5.286 1.00 0.00 N ATOM 28 CA GLY A 4 0.132 3.225 5.522 1.00 0.00 C ATOM 29 C GLY A 4 -0.222 2.039 6.425 1.00 0.00 C ATOM 30 O GLY A 4 -1.106 2.125 7.257 1.00 0.00 O ATOM 0 H GLY A 4 -1.781 4.028 6.028 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.527 2.865 4.572 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.915 3.825 5.985 1.00 0.00 H new ATOM 34 N LEU A 5 0.474 0.934 6.267 1.00 0.00 N ATOM 35 CA LEU A 5 0.208 -0.278 7.109 1.00 0.00 C ATOM 36 C LEU A 5 -1.234 -0.776 6.914 1.00 0.00 C ATOM 37 O LEU A 5 -2.137 -0.398 7.638 1.00 0.00 O ATOM 38 CB LEU A 5 0.448 0.171 8.559 1.00 0.00 C ATOM 39 CG LEU A 5 1.453 -0.766 9.240 1.00 0.00 C ATOM 40 CD1 LEU A 5 0.941 -2.208 9.181 1.00 0.00 C ATOM 41 CD2 LEU A 5 2.808 -0.674 8.528 1.00 0.00 C ATOM 0 H LEU A 5 1.222 0.821 5.583 1.00 0.00 H new ATOM 0 HA LEU A 5 0.856 -1.111 6.835 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.824 1.194 8.574 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.493 0.170 9.109 1.00 0.00 H new ATOM 0 HG LEU A 5 1.570 -0.468 10.282 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.659 -2.869 9.666 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.018 -2.275 9.694 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.817 -2.508 8.140 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.520 -1.341 9.014 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.691 -0.966 7.484 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.177 0.350 8.579 1.00 0.00 H new ATOM 53 N MET A 6 -1.444 -1.623 5.931 1.00 0.00 N ATOM 54 CA MET A 6 -2.812 -2.169 5.649 1.00 0.00 C ATOM 55 C MET A 6 -3.805 -1.027 5.402 1.00 0.00 C ATOM 56 O MET A 6 -4.957 -1.096 5.790 1.00 0.00 O ATOM 57 CB MET A 6 -3.202 -2.980 6.891 1.00 0.00 C ATOM 58 CG MET A 6 -2.386 -4.276 6.937 1.00 0.00 C ATOM 59 SD MET A 6 -2.954 -5.296 8.319 1.00 0.00 S ATOM 60 CE MET A 6 -2.613 -6.909 7.572 1.00 0.00 C ATOM 0 H MET A 6 -0.715 -1.963 5.304 1.00 0.00 H new ATOM 0 HA MET A 6 -2.823 -2.790 4.753 1.00 0.00 H new ATOM 0 HB2 MET A 6 -3.022 -2.393 7.792 1.00 0.00 H new ATOM 0 HB3 MET A 6 -4.267 -3.210 6.868 1.00 0.00 H new ATOM 0 HG2 MET A 6 -2.496 -4.821 5.999 1.00 0.00 H new ATOM 0 HG3 MET A 6 -1.326 -4.048 7.051 1.00 0.00 H new ATOM 0 HE1 MET A 6 -2.895 -7.699 8.268 1.00 0.00 H new ATOM 0 HE2 MET A 6 -3.189 -7.013 6.652 1.00 0.00 H new ATOM 0 HE3 MET A 6 -1.550 -6.987 7.345 1.00 0.00 H new ATOM 70 N ALA A 7 -3.366 0.019 4.748 1.00 0.00 N ATOM 71 CA ALA A 7 -4.281 1.166 4.465 1.00 0.00 C ATOM 72 C ALA A 7 -5.051 0.904 3.168 1.00 0.00 C ATOM 73 O ALA A 7 -4.474 0.832 2.101 1.00 0.00 O ATOM 74 CB ALA A 7 -3.369 2.385 4.318 1.00 0.00 C ATOM 0 H ALA A 7 -2.414 0.128 4.398 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.019 1.314 5.253 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.973 3.268 4.108 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.813 2.537 5.243 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.670 2.220 3.498 1.00 0.00 H new ATOM 80 N GLY A 8 -6.351 0.751 3.258 1.00 0.00 N ATOM 81 CA GLY A 8 -7.177 0.479 2.040 1.00 0.00 C ATOM 82 C GLY A 8 -6.949 1.571 0.990 1.00 0.00 C ATOM 83 O GLY A 8 -7.539 2.633 1.049 1.00 0.00 O ATOM 0 H GLY A 8 -6.878 0.803 4.130 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.916 -0.495 1.625 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -8.232 0.438 2.309 1.00 0.00 H new ATOM 87 N CYS A 9 -6.101 1.310 0.026 1.00 0.00 N ATOM 88 CA CYS A 9 -5.834 2.327 -1.040 1.00 0.00 C ATOM 89 C CYS A 9 -6.854 2.180 -2.176 1.00 0.00 C ATOM 90 O CYS A 9 -7.319 3.159 -2.725 1.00 0.00 O ATOM 91 CB CYS A 9 -4.406 2.053 -1.536 1.00 0.00 C ATOM 92 SG CYS A 9 -4.203 0.302 -1.965 1.00 0.00 S ATOM 0 H CYS A 9 -5.582 0.437 -0.070 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.926 3.346 -0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.193 2.673 -2.407 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.688 2.329 -0.764 1.00 0.00 H new ATOM 97 N ASP A 10 -7.210 0.961 -2.513 1.00 0.00 N ATOM 98 CA ASP A 10 -8.215 0.711 -3.600 1.00 0.00 C ATOM 99 C ASP A 10 -7.853 1.469 -4.883 1.00 0.00 C ATOM 100 O ASP A 10 -8.366 2.542 -5.150 1.00 0.00 O ATOM 101 CB ASP A 10 -9.554 1.204 -3.036 1.00 0.00 C ATOM 102 CG ASP A 10 -9.922 0.388 -1.793 1.00 0.00 C ATOM 103 OD1 ASP A 10 -10.403 -0.722 -1.956 1.00 0.00 O ATOM 104 OD2 ASP A 10 -9.717 0.889 -0.700 1.00 0.00 O ATOM 0 H ASP A 10 -6.842 0.117 -2.075 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.250 -0.343 -3.874 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.485 2.262 -2.781 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.335 1.108 -3.790 1.00 0.00 H new ATOM 109 N GLY A 11 -6.975 0.914 -5.683 1.00 0.00 N ATOM 110 CA GLY A 11 -6.582 1.589 -6.951 1.00 0.00 C ATOM 111 C GLY A 11 -5.059 1.602 -7.073 1.00 0.00 C ATOM 112 O GLY A 11 -4.363 2.092 -6.202 1.00 0.00 O ATOM 0 H GLY A 11 -6.515 0.021 -5.509 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.021 1.069 -7.803 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.967 2.609 -6.967 1.00 0.00 H new ATOM 116 N LYS A 12 -4.538 1.074 -8.154 1.00 0.00 N ATOM 117 CA LYS A 12 -3.053 1.059 -8.350 1.00 0.00 C ATOM 118 C LYS A 12 -2.509 2.492 -8.507 1.00 0.00 C ATOM 119 O LYS A 12 -1.313 2.713 -8.478 1.00 0.00 O ATOM 120 CB LYS A 12 -2.817 0.242 -9.629 1.00 0.00 C ATOM 121 CG LYS A 12 -3.377 0.984 -10.850 1.00 0.00 C ATOM 122 CD LYS A 12 -4.566 0.207 -11.424 1.00 0.00 C ATOM 123 CE LYS A 12 -5.475 1.162 -12.204 1.00 0.00 C ATOM 124 NZ LYS A 12 -6.315 1.835 -11.170 1.00 0.00 N ATOM 0 H LYS A 12 -5.077 0.652 -8.910 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.537 0.624 -7.494 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.750 0.063 -9.762 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.295 -0.734 -9.538 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.690 1.989 -10.566 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.602 1.094 -11.608 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.211 -0.589 -12.078 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.126 -0.268 -10.619 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.891 1.888 -12.770 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.092 0.621 -12.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.112 2.318 -11.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.679 1.125 -10.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.740 2.531 -10.655 1.00 0.00 H new ATOM 138 N SER A 13 -3.379 3.466 -8.666 1.00 0.00 N ATOM 139 CA SER A 13 -2.913 4.878 -8.816 1.00 0.00 C ATOM 140 C SER A 13 -3.202 5.673 -7.532 1.00 0.00 C ATOM 141 O SER A 13 -3.365 6.880 -7.563 1.00 0.00 O ATOM 142 CB SER A 13 -3.718 5.435 -9.992 1.00 0.00 C ATOM 143 OG SER A 13 -3.119 5.014 -11.212 1.00 0.00 O ATOM 0 H SER A 13 -4.391 3.340 -8.698 1.00 0.00 H new ATOM 0 HA SER A 13 -1.839 4.945 -8.991 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.749 5.085 -9.940 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.748 6.524 -9.944 1.00 0.00 H new ATOM 0 HG SER A 13 -3.633 5.367 -11.968 1.00 0.00 H new ATOM 149 N THR A 14 -3.262 5.005 -6.402 1.00 0.00 N ATOM 150 CA THR A 14 -3.538 5.715 -5.113 1.00 0.00 C ATOM 151 C THR A 14 -2.278 6.441 -4.611 1.00 0.00 C ATOM 152 O THR A 14 -1.233 6.393 -5.235 1.00 0.00 O ATOM 153 CB THR A 14 -3.949 4.606 -4.133 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.454 5.191 -2.940 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.735 3.731 -3.802 1.00 0.00 C ATOM 0 H THR A 14 -3.131 3.997 -6.319 1.00 0.00 H new ATOM 0 HA THR A 14 -4.311 6.476 -5.222 1.00 0.00 H new ATOM 0 HB THR A 14 -4.722 3.989 -4.591 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.230 4.680 -2.628 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.031 2.946 -3.107 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.352 3.280 -4.717 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.958 4.345 -3.347 1.00 0.00 H new ATOM 163 N PHE A 15 -2.373 7.103 -3.483 1.00 0.00 N ATOM 164 CA PHE A 15 -1.187 7.826 -2.926 1.00 0.00 C ATOM 165 C PHE A 15 -1.007 7.475 -1.442 1.00 0.00 C ATOM 166 O PHE A 15 -1.748 7.934 -0.592 1.00 0.00 O ATOM 167 CB PHE A 15 -1.503 9.318 -3.098 1.00 0.00 C ATOM 168 CG PHE A 15 -0.281 10.035 -3.627 1.00 0.00 C ATOM 169 CD1 PHE A 15 0.895 10.075 -2.866 1.00 0.00 C ATOM 170 CD2 PHE A 15 -0.323 10.660 -4.880 1.00 0.00 C ATOM 171 CE1 PHE A 15 2.025 10.739 -3.357 1.00 0.00 C ATOM 172 CE2 PHE A 15 0.808 11.323 -5.371 1.00 0.00 C ATOM 173 CZ PHE A 15 1.982 11.361 -4.610 1.00 0.00 C ATOM 0 H PHE A 15 -3.223 7.174 -2.923 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.261 7.552 -3.432 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.339 9.447 -3.785 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.806 9.749 -2.144 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.929 9.593 -1.900 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.229 10.630 -5.468 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.930 10.771 -2.769 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.775 11.805 -6.337 1.00 0.00 H new ATOM 0 HZ PHE A 15 2.855 11.871 -4.990 1.00 0.00 H new ATOM 183 N CYS A 16 -0.028 6.661 -1.128 1.00 0.00 N ATOM 184 CA CYS A 16 0.204 6.274 0.301 1.00 0.00 C ATOM 185 C CYS A 16 1.017 7.357 1.026 1.00 0.00 C ATOM 186 O CYS A 16 1.240 8.433 0.499 1.00 0.00 O ATOM 187 CB CYS A 16 0.981 4.955 0.235 1.00 0.00 C ATOM 188 SG CYS A 16 -0.111 3.648 -0.381 1.00 0.00 S ATOM 0 H CYS A 16 0.620 6.248 -1.798 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.728 6.166 0.856 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.846 5.061 -0.420 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.360 4.693 1.223 1.00 0.00 H new ATOM 193 N CYS A 17 1.453 7.088 2.235 1.00 0.00 N ATOM 194 CA CYS A 17 2.243 8.109 2.994 1.00 0.00 C ATOM 195 C CYS A 17 3.729 8.038 2.613 1.00 0.00 C ATOM 196 O CYS A 17 4.226 8.874 1.882 1.00 0.00 O ATOM 197 CB CYS A 17 2.035 7.764 4.475 1.00 0.00 C ATOM 198 SG CYS A 17 1.699 9.281 5.407 1.00 0.00 S ATOM 0 H CYS A 17 1.296 6.208 2.727 1.00 0.00 H new ATOM 0 HA CYS A 17 1.918 9.125 2.770 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.205 7.066 4.584 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.921 7.269 4.872 1.00 0.00 H new ATOM 203 N SER A 18 4.440 7.055 3.106 1.00 0.00 N ATOM 204 CA SER A 18 5.897 6.932 2.780 1.00 0.00 C ATOM 205 C SER A 18 6.401 5.526 3.126 1.00 0.00 C ATOM 206 O SER A 18 6.150 5.015 4.202 1.00 0.00 O ATOM 207 CB SER A 18 6.597 7.980 3.650 1.00 0.00 C ATOM 208 OG SER A 18 6.233 7.789 5.014 1.00 0.00 O ATOM 0 H SER A 18 4.074 6.329 3.722 1.00 0.00 H new ATOM 0 HA SER A 18 6.093 7.090 1.719 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.678 7.898 3.537 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.317 8.982 3.325 1.00 0.00 H new ATOM 0 HG SER A 18 6.152 6.830 5.200 1.00 0.00 H new ATOM 214 N GLY A 19 7.110 4.900 2.220 1.00 0.00 N ATOM 215 CA GLY A 19 7.633 3.527 2.488 1.00 0.00 C ATOM 216 C GLY A 19 6.482 2.511 2.479 1.00 0.00 C ATOM 217 O GLY A 19 6.577 1.457 3.077 1.00 0.00 O ATOM 0 H GLY A 19 7.349 5.282 1.305 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.372 3.257 1.733 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.140 3.505 3.453 1.00 0.00 H new ATOM 221 N TYR A 20 5.398 2.819 1.802 1.00 0.00 N ATOM 222 CA TYR A 20 4.244 1.870 1.747 1.00 0.00 C ATOM 223 C TYR A 20 3.885 1.574 0.287 1.00 0.00 C ATOM 224 O TYR A 20 3.950 2.443 -0.562 1.00 0.00 O ATOM 225 CB TYR A 20 3.081 2.589 2.443 1.00 0.00 C ATOM 226 CG TYR A 20 3.367 2.744 3.920 1.00 0.00 C ATOM 227 CD1 TYR A 20 3.744 1.634 4.685 1.00 0.00 C ATOM 228 CD2 TYR A 20 3.248 4.000 4.525 1.00 0.00 C ATOM 229 CE1 TYR A 20 4.002 1.780 6.053 1.00 0.00 C ATOM 230 CE2 TYR A 20 3.507 4.147 5.891 1.00 0.00 C ATOM 231 CZ TYR A 20 3.884 3.037 6.655 1.00 0.00 C ATOM 232 OH TYR A 20 4.139 3.183 8.004 1.00 0.00 O ATOM 0 H TYR A 20 5.266 3.689 1.286 1.00 0.00 H new ATOM 0 HA TYR A 20 4.474 0.920 2.230 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.928 3.569 1.991 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.159 2.025 2.302 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.836 0.664 4.219 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.956 4.857 3.936 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.292 0.923 6.643 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.416 5.117 6.357 1.00 0.00 H new ATOM 0 HH TYR A 20 4.012 4.120 8.261 1.00 0.00 H new ATOM 242 N ASN A 21 3.506 0.357 -0.010 1.00 0.00 N ATOM 243 CA ASN A 21 3.142 0.001 -1.413 1.00 0.00 C ATOM 244 C ASN A 21 1.707 -0.534 -1.471 1.00 0.00 C ATOM 245 O ASN A 21 1.390 -1.552 -0.881 1.00 0.00 O ATOM 246 CB ASN A 21 4.140 -1.088 -1.820 1.00 0.00 C ATOM 247 CG ASN A 21 4.758 -0.739 -3.176 1.00 0.00 C ATOM 248 OD1 ASN A 21 5.882 -0.283 -3.243 1.00 0.00 O ATOM 249 ND2 ASN A 21 4.068 -0.934 -4.268 1.00 0.00 N ATOM 0 H ASN A 21 3.433 -0.407 0.662 1.00 0.00 H new ATOM 0 HA ASN A 21 3.185 0.862 -2.080 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.922 -1.179 -1.066 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.637 -2.053 -1.876 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.473 -0.703 -5.175 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.124 -1.317 -4.213 1.00 0.00 H new ATOM 256 N CYS A 22 0.840 0.144 -2.182 1.00 0.00 N ATOM 257 CA CYS A 22 -0.578 -0.320 -2.289 1.00 0.00 C ATOM 258 C CYS A 22 -0.658 -1.525 -3.233 1.00 0.00 C ATOM 259 O CYS A 22 -0.510 -1.396 -4.435 1.00 0.00 O ATOM 260 CB CYS A 22 -1.355 0.873 -2.860 1.00 0.00 C ATOM 261 SG CYS A 22 -2.940 0.311 -3.543 1.00 0.00 S ATOM 0 H CYS A 22 1.054 1.000 -2.694 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.986 -0.636 -1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.528 1.613 -2.078 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.768 1.362 -3.637 1.00 0.00 H new ATOM 266 N SER A 23 -0.889 -2.697 -2.695 1.00 0.00 N ATOM 267 CA SER A 23 -0.980 -3.915 -3.554 1.00 0.00 C ATOM 268 C SER A 23 -2.297 -3.904 -4.340 1.00 0.00 C ATOM 269 O SER A 23 -3.339 -3.601 -3.791 1.00 0.00 O ATOM 270 CB SER A 23 -0.946 -5.098 -2.585 1.00 0.00 C ATOM 271 OG SER A 23 -0.301 -6.199 -3.209 1.00 0.00 O ATOM 0 H SER A 23 -1.018 -2.862 -1.697 1.00 0.00 H new ATOM 0 HA SER A 23 -0.170 -3.967 -4.281 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.417 -4.821 -1.673 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.960 -5.373 -2.294 1.00 0.00 H new ATOM 0 HG SER A 23 -0.152 -6.908 -2.549 1.00 0.00 H new ATOM 277 N PRO A 24 -2.206 -4.239 -5.604 1.00 0.00 N ATOM 278 CA PRO A 24 -3.412 -4.269 -6.472 1.00 0.00 C ATOM 279 C PRO A 24 -4.303 -5.470 -6.121 1.00 0.00 C ATOM 280 O PRO A 24 -5.507 -5.426 -6.291 1.00 0.00 O ATOM 281 CB PRO A 24 -2.836 -4.403 -7.880 1.00 0.00 C ATOM 282 CG PRO A 24 -1.493 -5.036 -7.693 1.00 0.00 C ATOM 283 CD PRO A 24 -0.990 -4.612 -6.338 1.00 0.00 C ATOM 0 HA PRO A 24 -4.043 -3.388 -6.358 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -3.477 -5.018 -8.511 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.749 -3.431 -8.365 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.567 -6.122 -7.754 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.805 -4.718 -8.476 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -0.456 -5.421 -5.840 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -0.298 -3.774 -6.414 1.00 0.00 H new ATOM 291 N THR A 25 -3.721 -6.538 -5.631 1.00 0.00 N ATOM 292 CA THR A 25 -4.532 -7.741 -5.265 1.00 0.00 C ATOM 293 C THR A 25 -5.048 -7.616 -3.824 1.00 0.00 C ATOM 294 O THR A 25 -6.139 -8.049 -3.511 1.00 0.00 O ATOM 295 CB THR A 25 -3.573 -8.933 -5.394 1.00 0.00 C ATOM 296 OG1 THR A 25 -2.952 -8.905 -6.672 1.00 0.00 O ATOM 297 CG2 THR A 25 -4.350 -10.242 -5.236 1.00 0.00 C ATOM 0 H THR A 25 -2.718 -6.628 -5.469 1.00 0.00 H new ATOM 0 HA THR A 25 -5.406 -7.856 -5.906 1.00 0.00 H new ATOM 0 HB THR A 25 -2.813 -8.868 -4.616 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.338 -9.665 -6.754 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.665 -11.085 -5.328 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.826 -10.267 -4.256 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.113 -10.308 -6.011 1.00 0.00 H new ATOM 305 N TRP A 26 -4.269 -7.027 -2.951 1.00 0.00 N ATOM 306 CA TRP A 26 -4.710 -6.872 -1.526 1.00 0.00 C ATOM 307 C TRP A 26 -5.524 -5.580 -1.340 1.00 0.00 C ATOM 308 O TRP A 26 -6.202 -5.412 -0.345 1.00 0.00 O ATOM 309 CB TRP A 26 -3.420 -6.807 -0.704 1.00 0.00 C ATOM 310 CG TRP A 26 -2.602 -8.049 -0.909 1.00 0.00 C ATOM 311 CD1 TRP A 26 -3.076 -9.236 -1.358 1.00 0.00 C ATOM 312 CD2 TRP A 26 -1.177 -8.242 -0.674 1.00 0.00 C ATOM 313 NE1 TRP A 26 -2.033 -10.140 -1.414 1.00 0.00 N ATOM 314 CE2 TRP A 26 -0.843 -9.577 -1.002 1.00 0.00 C ATOM 315 CE3 TRP A 26 -0.151 -7.397 -0.214 1.00 0.00 C ATOM 316 CZ2 TRP A 26 0.461 -10.057 -0.878 1.00 0.00 C ATOM 317 CZ3 TRP A 26 1.163 -7.877 -0.087 1.00 0.00 C ATOM 318 CH2 TRP A 26 1.468 -9.204 -0.418 1.00 0.00 C ATOM 0 H TRP A 26 -3.346 -6.646 -3.161 1.00 0.00 H new ATOM 0 HA TRP A 26 -5.353 -7.696 -1.217 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.840 -5.931 -0.995 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -3.661 -6.694 0.353 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -4.101 -9.442 -1.628 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.131 -11.107 -1.723 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.375 -6.372 0.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.691 -11.080 -1.136 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 1.943 -7.219 0.268 1.00 0.00 H new ATOM 0 HH2 TRP A 26 2.480 -9.567 -0.318 1.00 0.00 H new ATOM 329 N LYS A 27 -5.454 -4.672 -2.292 1.00 0.00 N ATOM 330 CA LYS A 27 -6.215 -3.380 -2.201 1.00 0.00 C ATOM 331 C LYS A 27 -5.788 -2.533 -0.987 1.00 0.00 C ATOM 332 O LYS A 27 -6.474 -1.598 -0.619 1.00 0.00 O ATOM 333 CB LYS A 27 -7.697 -3.769 -2.097 1.00 0.00 C ATOM 334 CG LYS A 27 -8.258 -4.044 -3.496 1.00 0.00 C ATOM 335 CD LYS A 27 -8.494 -2.718 -4.224 1.00 0.00 C ATOM 336 CE LYS A 27 -9.340 -2.956 -5.478 1.00 0.00 C ATOM 337 NZ LYS A 27 -8.458 -3.715 -6.413 1.00 0.00 N ATOM 0 H LYS A 27 -4.894 -4.774 -3.138 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.016 -2.760 -3.075 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.808 -4.654 -1.470 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.261 -2.967 -1.620 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.562 -4.663 -4.063 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.192 -4.601 -3.421 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.999 -2.014 -3.562 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.540 -2.269 -4.498 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.242 -3.521 -5.242 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.662 -2.013 -5.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.874 -3.707 -7.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.518 -3.270 -6.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.366 -4.697 -6.083 1.00 0.00 H new ATOM 351 N TRP A 28 -4.659 -2.823 -0.376 1.00 0.00 N ATOM 352 CA TRP A 28 -4.215 -1.990 0.789 1.00 0.00 C ATOM 353 C TRP A 28 -2.739 -1.598 0.641 1.00 0.00 C ATOM 354 O TRP A 28 -2.027 -2.126 -0.190 1.00 0.00 O ATOM 355 CB TRP A 28 -4.458 -2.836 2.055 1.00 0.00 C ATOM 356 CG TRP A 28 -3.553 -4.038 2.120 1.00 0.00 C ATOM 357 CD1 TRP A 28 -2.201 -4.023 2.014 1.00 0.00 C ATOM 358 CD2 TRP A 28 -3.924 -5.429 2.343 1.00 0.00 C ATOM 359 NE1 TRP A 28 -1.728 -5.317 2.139 1.00 0.00 N ATOM 360 CE2 TRP A 28 -2.749 -6.218 2.346 1.00 0.00 C ATOM 361 CE3 TRP A 28 -5.157 -6.077 2.533 1.00 0.00 C ATOM 362 CZ2 TRP A 28 -2.797 -7.600 2.533 1.00 0.00 C ATOM 363 CZ3 TRP A 28 -5.209 -7.467 2.723 1.00 0.00 C ATOM 364 CH2 TRP A 28 -4.030 -8.227 2.722 1.00 0.00 C ATOM 0 H TRP A 28 -4.035 -3.589 -0.630 1.00 0.00 H new ATOM 0 HA TRP A 28 -4.774 -1.056 0.847 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.301 -2.217 2.939 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.497 -3.164 2.076 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.593 -3.144 1.858 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -0.742 -5.573 2.084 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.071 -5.501 2.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.886 -8.181 2.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.162 -7.954 2.871 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.076 -9.296 2.867 1.00 0.00 H new ATOM 375 N CYS A 29 -2.285 -0.667 1.443 1.00 0.00 N ATOM 376 CA CYS A 29 -0.861 -0.223 1.360 1.00 0.00 C ATOM 377 C CYS A 29 -0.074 -0.737 2.572 1.00 0.00 C ATOM 378 O CYS A 29 -0.471 -0.543 3.705 1.00 0.00 O ATOM 379 CB CYS A 29 -0.925 1.306 1.363 1.00 0.00 C ATOM 380 SG CYS A 29 0.543 1.972 0.538 1.00 0.00 S ATOM 0 H CYS A 29 -2.843 -0.194 2.154 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.357 -0.607 0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.827 1.644 0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.980 1.677 2.387 1.00 0.00 H new ATOM 385 N VAL A 30 1.037 -1.388 2.338 1.00 0.00 N ATOM 386 CA VAL A 30 1.859 -1.923 3.473 1.00 0.00 C ATOM 387 C VAL A 30 3.332 -1.550 3.293 1.00 0.00 C ATOM 388 O VAL A 30 3.748 -1.139 2.228 1.00 0.00 O ATOM 389 CB VAL A 30 1.688 -3.449 3.433 1.00 0.00 C ATOM 390 CG1 VAL A 30 0.324 -3.826 4.010 1.00 0.00 C ATOM 391 CG2 VAL A 30 1.793 -3.957 1.987 1.00 0.00 C ATOM 0 H VAL A 30 1.414 -1.574 1.409 1.00 0.00 H new ATOM 0 HA VAL A 30 1.537 -1.506 4.427 1.00 0.00 H new ATOM 0 HB VAL A 30 2.477 -3.909 4.028 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.203 -4.909 3.981 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.257 -3.481 5.042 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.463 -3.358 3.419 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.670 -5.040 1.972 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.013 -3.495 1.381 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.770 -3.697 1.580 1.00 0.00 H new ATOM 401 N TYR A 31 4.121 -1.689 4.334 1.00 0.00 N ATOM 402 CA TYR A 31 5.579 -1.342 4.243 1.00 0.00 C ATOM 403 C TYR A 31 6.200 -1.919 2.963 1.00 0.00 C ATOM 404 O TYR A 31 5.866 -3.008 2.532 1.00 0.00 O ATOM 405 CB TYR A 31 6.239 -1.946 5.495 1.00 0.00 C ATOM 406 CG TYR A 31 5.860 -3.406 5.660 1.00 0.00 C ATOM 407 CD1 TYR A 31 6.521 -4.393 4.919 1.00 0.00 C ATOM 408 CD2 TYR A 31 4.853 -3.767 6.563 1.00 0.00 C ATOM 409 CE1 TYR A 31 6.174 -5.739 5.080 1.00 0.00 C ATOM 410 CE2 TYR A 31 4.505 -5.113 6.724 1.00 0.00 C ATOM 411 CZ TYR A 31 5.166 -6.100 5.982 1.00 0.00 C ATOM 412 OH TYR A 31 4.826 -7.428 6.141 1.00 0.00 O ATOM 0 H TYR A 31 3.817 -2.029 5.246 1.00 0.00 H new ATOM 0 HA TYR A 31 5.728 -0.263 4.199 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.322 -1.854 5.419 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.933 -1.385 6.378 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.299 -4.115 4.223 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.344 -3.006 7.136 1.00 0.00 H new ATOM 0 HE1 TYR A 31 6.684 -6.500 4.508 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.727 -5.390 7.420 1.00 0.00 H new ATOM 0 HH TYR A 31 4.110 -7.505 6.805 1.00 0.00 H new ATOM 422 N ALA A 32 7.094 -1.185 2.347 1.00 0.00 N ATOM 423 CA ALA A 32 7.735 -1.670 1.088 1.00 0.00 C ATOM 424 C ALA A 32 9.262 -1.638 1.214 1.00 0.00 C ATOM 425 O ALA A 32 9.826 -0.750 1.828 1.00 0.00 O ATOM 426 CB ALA A 32 7.268 -0.692 0.008 1.00 0.00 C ATOM 0 H ALA A 32 7.408 -0.268 2.664 1.00 0.00 H new ATOM 0 HA ALA A 32 7.461 -2.700 0.859 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.696 -0.979 -0.952 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.180 -0.715 -0.058 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.594 0.316 0.264 1.00 0.00 H new ATOM 432 N ARG A 33 9.932 -2.599 0.629 1.00 0.00 N ATOM 433 CA ARG A 33 11.424 -2.634 0.703 1.00 0.00 C ATOM 434 C ARG A 33 12.029 -2.032 -0.574 1.00 0.00 C ATOM 435 O ARG A 33 11.637 -2.389 -1.669 1.00 0.00 O ATOM 436 CB ARG A 33 11.784 -4.119 0.823 1.00 0.00 C ATOM 437 CG ARG A 33 12.229 -4.427 2.254 1.00 0.00 C ATOM 438 CD ARG A 33 11.005 -4.764 3.114 1.00 0.00 C ATOM 439 NE ARG A 33 11.359 -6.030 3.821 1.00 0.00 N ATOM 440 CZ ARG A 33 10.425 -6.742 4.396 1.00 0.00 C ATOM 441 NH1 ARG A 33 9.576 -7.419 3.667 1.00 0.00 N ATOM 442 NH2 ARG A 33 10.341 -6.779 5.700 1.00 0.00 N ATOM 0 H ARG A 33 9.508 -3.363 0.102 1.00 0.00 H new ATOM 0 HA ARG A 33 11.810 -2.055 1.542 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.924 -4.734 0.559 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.581 -4.368 0.122 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.928 -5.263 2.256 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.756 -3.570 2.674 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.790 -3.964 3.823 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.115 -4.893 2.498 1.00 0.00 H new ATOM 0 HE ARG A 33 12.330 -6.340 3.856 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.642 -7.392 2.650 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.848 -7.974 4.116 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.004 -6.252 6.269 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.612 -7.334 6.149 1.00 0.00 H new ATOM 456 N PRO A 34 12.970 -1.134 -0.391 1.00 0.00 N ATOM 457 CA PRO A 34 13.632 -0.477 -1.548 1.00 0.00 C ATOM 458 C PRO A 34 14.578 -1.456 -2.258 1.00 0.00 C ATOM 459 O PRO A 34 15.426 -2.030 -1.589 1.00 0.00 O ATOM 460 CB PRO A 34 14.407 0.676 -0.912 1.00 0.00 C ATOM 461 CG PRO A 34 14.640 0.254 0.504 1.00 0.00 C ATOM 462 CD PRO A 34 13.498 -0.648 0.893 1.00 0.00 C ATOM 463 OXT PRO A 34 14.436 -1.618 -3.458 1.00 0.00 O ATOM 0 HA PRO A 34 12.928 -0.139 -2.309 1.00 0.00 H new ATOM 0 HB2 PRO A 34 15.349 0.852 -1.431 1.00 0.00 H new ATOM 0 HB3 PRO A 34 13.840 1.605 -0.958 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.592 -0.268 0.598 1.00 0.00 H new ATOM 0 HG3 PRO A 34 14.686 1.122 1.162 1.00 0.00 H new ATOM 0 HD2 PRO A 34 13.837 -1.471 1.522 1.00 0.00 H new ATOM 0 HD3 PRO A 34 12.738 -0.108 1.458 1.00 0.00 H new TER 471 PRO A 34