USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 62 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0211) USER MOD Single : A 18 THR OG1 : rot 55:sc= 0.0587 USER MOD Single : A 20 THR OG1 : rot -150:sc= 0.0135 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.434 X(o=-0.43,f=-0.71) USER MOD Single : A 32 LYS NZ :NH3+ 176:sc= -0.138 (180deg=-0.205) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -8:sc= 0.58 USER MOD Single : A 37 TYR OH : rot 180:sc= 0.772 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.966 -2.618 0.499 1.00 0.00 N ATOM 2 CA ALA A 1 1.578 -1.355 -0.150 1.00 0.00 C ATOM 3 C ALA A 1 2.635 -0.748 -1.079 1.00 0.00 C ATOM 4 O ALA A 1 3.736 -0.392 -0.682 1.00 0.00 O ATOM 5 CB ALA A 1 1.159 -0.344 0.918 1.00 0.00 C ATOM 0 H1 ALA A 1 1.189 -2.950 1.106 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.168 -3.334 -0.228 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.816 -2.464 1.078 1.00 0.00 H new ATOM 0 HA ALA A 1 0.743 -1.600 -0.806 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.871 0.592 0.440 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.313 -0.739 1.481 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.993 -0.164 1.596 1.00 0.00 H new ATOM 9 N ALA A 2 2.225 -0.679 -2.344 1.00 0.00 N ATOM 10 CA ALA A 2 3.047 -0.140 -3.443 1.00 0.00 C ATOM 11 C ALA A 2 2.952 1.385 -3.543 1.00 0.00 C ATOM 12 O ALA A 2 1.869 1.964 -3.451 1.00 0.00 O ATOM 13 CB ALA A 2 2.638 -0.790 -4.762 1.00 0.00 C ATOM 0 H ALA A 2 1.304 -0.997 -2.645 1.00 0.00 H new ATOM 0 HA ALA A 2 4.088 -0.380 -3.227 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.249 -0.388 -5.570 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.785 -1.868 -4.697 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.587 -0.579 -4.961 1.00 0.00 H new ATOM 15 N CYS A 3 4.128 1.982 -3.697 1.00 0.00 N ATOM 16 CA CYS A 3 4.331 3.433 -3.750 1.00 0.00 C ATOM 17 C CYS A 3 5.260 3.871 -4.891 1.00 0.00 C ATOM 18 O CYS A 3 6.140 3.131 -5.325 1.00 0.00 O ATOM 19 CB CYS A 3 4.849 3.929 -2.403 1.00 0.00 C ATOM 20 SG CYS A 3 6.416 3.163 -1.849 1.00 0.00 S ATOM 0 H CYS A 3 4.997 1.457 -3.792 1.00 0.00 H new ATOM 0 HA CYS A 3 3.363 3.888 -3.961 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.990 5.008 -2.460 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.085 3.746 -1.647 1.00 0.00 H new ATOM 22 N LYS A 4 5.110 5.148 -5.228 1.00 0.00 N ATOM 23 CA LYS A 4 5.814 5.814 -6.331 1.00 0.00 C ATOM 24 C LYS A 4 7.285 6.066 -5.965 1.00 0.00 C ATOM 25 O LYS A 4 7.644 6.608 -4.926 1.00 0.00 O ATOM 26 CB LYS A 4 5.098 7.125 -6.652 1.00 0.00 C ATOM 27 CG LYS A 4 5.528 7.720 -7.995 1.00 0.00 C ATOM 28 CD LYS A 4 4.717 8.967 -8.362 1.00 0.00 C ATOM 29 CE LYS A 4 5.100 10.209 -7.570 1.00 0.00 C ATOM 30 NZ LYS A 4 6.388 10.745 -8.054 1.00 0.00 N ATOM 0 H LYS A 4 4.476 5.772 -4.728 1.00 0.00 H new ATOM 0 HA LYS A 4 5.804 5.172 -7.212 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.022 6.953 -6.664 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.297 7.846 -5.859 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.587 7.976 -7.955 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.411 6.970 -8.777 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.846 9.172 -9.425 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.659 8.759 -8.204 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.322 10.966 -7.669 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.174 9.965 -6.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.590 11.647 -7.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.147 10.066 -7.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.335 10.900 -9.081 1.00 0.00 H new ATOM 35 N CYS A 5 8.108 5.525 -6.868 1.00 0.00 N ATOM 36 CA CYS A 5 9.568 5.654 -6.867 1.00 0.00 C ATOM 37 C CYS A 5 9.969 6.753 -7.856 1.00 0.00 C ATOM 38 O CYS A 5 9.362 6.958 -8.908 1.00 0.00 O ATOM 39 CB CYS A 5 10.190 4.327 -7.286 1.00 0.00 C ATOM 40 SG CYS A 5 11.989 4.214 -6.968 1.00 0.00 S ATOM 0 H CYS A 5 7.763 4.965 -7.648 1.00 0.00 H new ATOM 0 HA CYS A 5 9.921 5.915 -5.869 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.686 3.518 -6.756 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.009 4.173 -8.350 1.00 0.00 H new ATOM 42 N ASP A 6 10.835 7.601 -7.312 1.00 0.00 N ATOM 43 CA ASP A 6 11.537 8.661 -8.042 1.00 0.00 C ATOM 44 C ASP A 6 12.958 8.204 -8.383 1.00 0.00 C ATOM 45 O ASP A 6 13.348 8.205 -9.548 1.00 0.00 O ATOM 46 CB ASP A 6 11.598 9.934 -7.183 1.00 0.00 C ATOM 47 CG ASP A 6 10.231 10.382 -6.670 1.00 0.00 C ATOM 48 OD1 ASP A 6 9.859 9.898 -5.578 1.00 0.00 O ATOM 49 OD2 ASP A 6 9.578 11.181 -7.368 1.00 0.00 O ATOM 0 H ASP A 6 11.078 7.572 -6.322 1.00 0.00 H new ATOM 0 HA ASP A 6 10.996 8.875 -8.964 1.00 0.00 H new ATOM 0 HB2 ASP A 6 12.258 9.759 -6.333 1.00 0.00 H new ATOM 0 HB3 ASP A 6 12.040 10.739 -7.770 1.00 0.00 H new ATOM 139 N LEU A 17 5.752 2.987 -9.993 1.00 0.00 N ATOM 140 CA LEU A 17 5.218 2.480 -8.722 1.00 0.00 C ATOM 141 C LEU A 17 6.021 1.376 -8.029 1.00 0.00 C ATOM 142 O LEU A 17 5.552 0.691 -7.124 1.00 0.00 O ATOM 143 CB LEU A 17 3.772 2.023 -8.938 1.00 0.00 C ATOM 144 CG LEU A 17 2.828 3.210 -9.144 1.00 0.00 C ATOM 145 CD1 LEU A 17 1.560 2.742 -9.862 1.00 0.00 C ATOM 146 CD2 LEU A 17 2.491 3.882 -7.812 1.00 0.00 C ATOM 0 HA LEU A 17 5.288 3.321 -8.032 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.724 1.365 -9.806 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.442 1.441 -8.078 1.00 0.00 H new ATOM 0 HG LEU A 17 3.328 3.953 -9.765 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.890 3.590 -10.007 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.826 2.319 -10.831 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.060 1.983 -9.260 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.819 4.722 -7.988 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.006 3.161 -7.153 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.407 4.242 -7.344 1.00 0.00 H new ATOM 148 N THR A 18 7.332 1.404 -8.275 1.00 0.00 N ATOM 149 CA THR A 18 8.274 0.336 -7.910 1.00 0.00 C ATOM 150 C THR A 18 9.055 0.678 -6.627 1.00 0.00 C ATOM 151 O THR A 18 10.226 1.049 -6.645 1.00 0.00 O ATOM 152 CB THR A 18 9.225 0.052 -9.074 1.00 0.00 C ATOM 153 OG1 THR A 18 9.767 1.292 -9.551 1.00 0.00 O ATOM 154 CG2 THR A 18 8.532 -0.731 -10.197 1.00 0.00 C ATOM 0 H THR A 18 7.783 2.189 -8.745 1.00 0.00 H new ATOM 0 HA THR A 18 7.698 -0.565 -7.702 1.00 0.00 H new ATOM 0 HB THR A 18 10.039 -0.580 -8.719 1.00 0.00 H new ATOM 0 HG1 THR A 18 10.182 1.776 -8.806 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.241 -0.913 -11.005 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.173 -1.684 -9.808 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.689 -0.153 -10.577 1.00 0.00 H new ATOM 157 N GLY A 19 8.269 0.673 -5.555 1.00 0.00 N ATOM 158 CA GLY A 19 8.702 0.851 -4.165 1.00 0.00 C ATOM 159 C GLY A 19 7.604 0.410 -3.199 1.00 0.00 C ATOM 160 O GLY A 19 6.430 0.344 -3.544 1.00 0.00 O ATOM 0 H GLY A 19 7.261 0.538 -5.632 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.608 0.272 -3.984 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.952 1.897 -3.987 1.00 0.00 H new ATOM 162 N THR A 20 8.031 0.105 -1.975 1.00 0.00 N ATOM 163 CA THR A 20 7.195 -0.333 -0.855 1.00 0.00 C ATOM 164 C THR A 20 7.201 0.764 0.212 1.00 0.00 C ATOM 165 O THR A 20 8.186 1.454 0.425 1.00 0.00 O ATOM 166 CB THR A 20 7.787 -1.610 -0.240 1.00 0.00 C ATOM 167 OG1 THR A 20 8.134 -2.530 -1.277 1.00 0.00 O ATOM 168 CG2 THR A 20 6.806 -2.292 0.715 1.00 0.00 C ATOM 0 H THR A 20 9.018 0.159 -1.723 1.00 0.00 H new ATOM 0 HA THR A 20 6.182 -0.528 -1.206 1.00 0.00 H new ATOM 0 HB THR A 20 8.672 -1.319 0.326 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.050 -3.447 -0.942 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.265 -3.191 1.127 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.553 -1.609 1.526 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.900 -2.563 0.173 1.00 0.00 H new ATOM 171 N VAL A 21 6.018 0.982 0.788 1.00 0.00 N ATOM 172 CA VAL A 21 5.807 1.942 1.886 1.00 0.00 C ATOM 173 C VAL A 21 6.415 1.378 3.177 1.00 0.00 C ATOM 174 O VAL A 21 6.015 0.333 3.676 1.00 0.00 O ATOM 175 CB VAL A 21 4.329 2.267 2.096 1.00 0.00 C ATOM 176 CG1 VAL A 21 4.138 3.385 3.125 1.00 0.00 C ATOM 177 CG2 VAL A 21 3.644 2.730 0.813 1.00 0.00 C ATOM 0 H VAL A 21 5.167 0.495 0.507 1.00 0.00 H new ATOM 0 HA VAL A 21 6.302 2.875 1.616 1.00 0.00 H new ATOM 0 HB VAL A 21 3.882 1.336 2.443 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.074 3.589 3.248 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.561 3.076 4.081 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.643 4.287 2.780 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.596 2.948 1.018 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.136 3.629 0.442 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.711 1.944 0.061 1.00 0.00 H new ATOM 179 N ASP A 22 7.431 2.089 3.651 1.00 0.00 N ATOM 180 CA ASP A 22 8.101 1.831 4.937 1.00 0.00 C ATOM 181 C ASP A 22 7.828 2.990 5.904 1.00 0.00 C ATOM 182 O ASP A 22 7.731 4.145 5.489 1.00 0.00 O ATOM 183 CB ASP A 22 9.609 1.669 4.732 1.00 0.00 C ATOM 184 CG ASP A 22 9.970 0.448 3.896 1.00 0.00 C ATOM 185 OD1 ASP A 22 9.970 0.588 2.647 1.00 0.00 O ATOM 186 OD2 ASP A 22 10.280 -0.598 4.509 1.00 0.00 O ATOM 0 H ASP A 22 7.827 2.882 3.146 1.00 0.00 H new ATOM 0 HA ASP A 22 7.706 0.907 5.359 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.002 2.563 4.248 1.00 0.00 H new ATOM 0 HB3 ASP A 22 10.096 1.593 5.704 1.00 0.00 H new ATOM 188 N LEU A 23 7.657 2.637 7.168 1.00 0.00 N ATOM 189 CA LEU A 23 7.354 3.612 8.227 1.00 0.00 C ATOM 190 C LEU A 23 8.604 4.288 8.807 1.00 0.00 C ATOM 191 O LEU A 23 9.559 3.618 9.217 1.00 0.00 O ATOM 192 CB LEU A 23 6.524 2.964 9.333 1.00 0.00 C ATOM 193 CG LEU A 23 5.105 2.648 8.851 1.00 0.00 C ATOM 194 CD1 LEU A 23 4.458 1.596 9.747 1.00 0.00 C ATOM 195 CD2 LEU A 23 4.249 3.925 8.778 1.00 0.00 C ATOM 0 H LEU A 23 7.722 1.674 7.497 1.00 0.00 H new ATOM 0 HA LEU A 23 6.770 4.404 7.759 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.010 2.047 9.666 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.478 3.631 10.194 1.00 0.00 H new ATOM 0 HG LEU A 23 5.168 2.239 7.843 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.450 1.384 9.390 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.052 0.682 9.722 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.409 1.969 10.770 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.247 3.672 8.433 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.188 4.379 9.767 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.705 4.629 8.082 1.00 0.00 H new ATOM 197 N GLY A 24 8.535 5.611 8.848 1.00 0.00 N ATOM 198 CA GLY A 24 9.604 6.508 9.300 1.00 0.00 C ATOM 199 C GLY A 24 10.815 6.519 8.355 1.00 0.00 C ATOM 200 O GLY A 24 10.818 7.212 7.348 1.00 0.00 O ATOM 0 H GLY A 24 7.699 6.116 8.556 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.209 7.520 9.388 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.929 6.205 10.295 1.00 0.00 H new ATOM 202 N SER A 25 11.708 5.573 8.633 1.00 0.00 N ATOM 203 CA SER A 25 13.034 5.478 8.002 1.00 0.00 C ATOM 204 C SER A 25 13.271 4.075 7.443 1.00 0.00 C ATOM 205 O SER A 25 12.693 3.093 7.904 1.00 0.00 O ATOM 206 CB SER A 25 14.105 5.800 9.047 1.00 0.00 C ATOM 207 OG SER A 25 15.381 5.909 8.419 1.00 0.00 O ATOM 0 H SER A 25 11.533 4.835 9.315 1.00 0.00 H new ATOM 0 HA SER A 25 13.085 6.189 7.177 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.860 6.732 9.556 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.130 5.019 9.807 1.00 0.00 H new ATOM 0 HG SER A 25 16.061 6.117 9.094 1.00 0.00 H new ATOM 210 N CYS A 26 14.163 4.004 6.447 1.00 0.00 N ATOM 211 CA CYS A 26 14.523 2.745 5.787 1.00 0.00 C ATOM 212 C CYS A 26 15.898 2.220 6.198 1.00 0.00 C ATOM 213 O CYS A 26 16.913 2.924 6.159 1.00 0.00 O ATOM 214 CB CYS A 26 14.440 2.904 4.266 1.00 0.00 C ATOM 215 SG CYS A 26 12.691 3.057 3.762 1.00 0.00 S ATOM 0 H CYS A 26 14.655 4.818 6.077 1.00 0.00 H new ATOM 0 HA CYS A 26 13.800 1.999 6.117 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.998 3.786 3.951 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.897 2.045 3.775 1.00 0.00 H new ATOM 217 N ASN A 27 15.887 0.926 6.511 1.00 0.00 N ATOM 218 CA ASN A 27 17.054 0.177 6.976 1.00 0.00 C ATOM 219 C ASN A 27 17.984 -0.217 5.829 1.00 0.00 C ATOM 220 O ASN A 27 17.560 -0.323 4.680 1.00 0.00 O ATOM 221 CB ASN A 27 16.562 -1.068 7.718 1.00 0.00 C ATOM 222 CG ASN A 27 17.692 -1.780 8.478 1.00 0.00 C ATOM 223 OD1 ASN A 27 18.516 -1.160 9.156 1.00 0.00 O ATOM 224 ND2 ASN A 27 17.934 -3.039 8.165 1.00 0.00 N ATOM 0 H ASN A 27 15.045 0.354 6.447 1.00 0.00 H new ATOM 0 HA ASN A 27 17.636 0.814 7.641 1.00 0.00 H new ATOM 0 HB2 ASN A 27 15.778 -0.784 8.420 1.00 0.00 H new ATOM 0 HB3 ASN A 27 16.115 -1.760 7.005 1.00 0.00 H new ATOM 0 HD21 ASN A 27 18.793 -3.487 8.483 1.00 0.00 H new ATOM 0 HD22 ASN A 27 17.262 -3.564 7.605 1.00 0.00 H new ATOM 228 N ALA A 28 19.226 -0.551 6.190 1.00 0.00 N ATOM 229 CA ALA A 28 20.235 -1.086 5.268 1.00 0.00 C ATOM 230 C ALA A 28 19.688 -2.276 4.477 1.00 0.00 C ATOM 231 O ALA A 28 19.133 -3.213 5.050 1.00 0.00 O ATOM 232 CB ALA A 28 21.472 -1.493 6.063 1.00 0.00 C ATOM 0 H ALA A 28 19.566 -0.456 7.147 1.00 0.00 H new ATOM 0 HA ALA A 28 20.502 -0.312 4.548 1.00 0.00 H new ATOM 0 HB1 ALA A 28 22.226 -1.891 5.384 1.00 0.00 H new ATOM 0 HB2 ALA A 28 21.874 -0.622 6.581 1.00 0.00 H new ATOM 0 HB3 ALA A 28 21.201 -2.256 6.792 1.00 0.00 H new ATOM 234 N GLY A 29 19.718 -2.112 3.162 1.00 0.00 N ATOM 235 CA GLY A 29 19.088 -3.036 2.213 1.00 0.00 C ATOM 236 C GLY A 29 17.924 -2.412 1.445 1.00 0.00 C ATOM 237 O GLY A 29 17.546 -2.885 0.369 1.00 0.00 O ATOM 0 H GLY A 29 20.185 -1.325 2.712 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.838 -3.384 1.503 1.00 0.00 H new ATOM 0 HA3 GLY A 29 18.730 -3.912 2.753 1.00 0.00 H new ATOM 239 N TRP A 30 17.341 -1.357 2.010 1.00 0.00 N ATOM 240 CA TRP A 30 16.260 -0.574 1.399 1.00 0.00 C ATOM 241 C TRP A 30 16.799 0.728 0.802 1.00 0.00 C ATOM 242 O TRP A 30 17.336 1.602 1.474 1.00 0.00 O ATOM 243 CB TRP A 30 15.189 -0.253 2.438 1.00 0.00 C ATOM 244 CG TRP A 30 14.430 -1.476 2.948 1.00 0.00 C ATOM 245 CD1 TRP A 30 14.765 -2.214 4.007 1.00 0.00 C ATOM 246 CD2 TRP A 30 13.193 -1.929 2.509 1.00 0.00 C ATOM 247 NE1 TRP A 30 13.809 -3.098 4.263 1.00 0.00 N ATOM 248 CE2 TRP A 30 12.826 -2.962 3.369 1.00 0.00 C ATOM 249 CE3 TRP A 30 12.363 -1.573 1.448 1.00 0.00 C ATOM 250 CZ2 TRP A 30 11.629 -3.646 3.197 1.00 0.00 C ATOM 251 CZ3 TRP A 30 11.172 -2.263 1.265 1.00 0.00 C ATOM 252 CH2 TRP A 30 10.807 -3.285 2.138 1.00 0.00 C ATOM 0 H TRP A 30 17.612 -1.011 2.930 1.00 0.00 H new ATOM 0 HA TRP A 30 15.822 -1.171 0.599 1.00 0.00 H new ATOM 0 HB2 TRP A 30 15.658 0.250 3.284 1.00 0.00 H new ATOM 0 HB3 TRP A 30 14.477 0.449 2.005 1.00 0.00 H new ATOM 0 HD1 TRP A 30 15.679 -2.108 4.573 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.823 -3.776 5.025 1.00 0.00 H new ATOM 0 HE3 TRP A 30 12.642 -0.773 0.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 11.345 -4.440 3.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 10.524 -2.005 0.440 1.00 0.00 H new ATOM 0 HH2 TRP A 30 9.872 -3.804 1.989 1.00 0.00 H new ATOM 255 N GLU A 31 16.686 0.784 -0.526 1.00 0.00 N ATOM 256 CA GLU A 31 17.061 1.923 -1.373 1.00 0.00 C ATOM 257 C GLU A 31 15.893 2.902 -1.420 1.00 0.00 C ATOM 258 O GLU A 31 14.804 2.543 -1.879 1.00 0.00 O ATOM 259 CB GLU A 31 17.433 1.366 -2.752 1.00 0.00 C ATOM 260 CG GLU A 31 17.917 2.394 -3.766 1.00 0.00 C ATOM 261 CD GLU A 31 16.784 2.902 -4.661 1.00 0.00 C ATOM 262 OE1 GLU A 31 16.066 3.828 -4.217 1.00 0.00 O ATOM 263 OE2 GLU A 31 16.708 2.410 -5.812 1.00 0.00 O ATOM 0 H GLU A 31 16.314 0.003 -1.067 1.00 0.00 H new ATOM 0 HA GLU A 31 17.919 2.471 -0.984 1.00 0.00 H new ATOM 0 HB2 GLU A 31 18.212 0.614 -2.623 1.00 0.00 H new ATOM 0 HB3 GLU A 31 16.563 0.856 -3.165 1.00 0.00 H new ATOM 0 HG2 GLU A 31 18.368 3.236 -3.240 1.00 0.00 H new ATOM 0 HG3 GLU A 31 18.697 1.951 -4.386 1.00 0.00 H new ATOM 265 N LYS A 32 16.125 4.075 -0.848 1.00 0.00 N ATOM 266 CA LYS A 32 15.147 5.165 -0.788 1.00 0.00 C ATOM 267 C LYS A 32 14.728 5.711 -2.155 1.00 0.00 C ATOM 268 O LYS A 32 15.357 6.572 -2.765 1.00 0.00 O ATOM 269 CB LYS A 32 15.632 6.291 0.132 1.00 0.00 C ATOM 270 CG LYS A 32 15.611 5.844 1.601 1.00 0.00 C ATOM 271 CD LYS A 32 16.031 6.966 2.551 1.00 0.00 C ATOM 272 CE LYS A 32 16.058 6.508 4.007 1.00 0.00 C ATOM 273 NZ LYS A 32 17.113 5.510 4.213 1.00 0.00 N ATOM 0 H LYS A 32 17.013 4.305 -0.403 1.00 0.00 H new ATOM 0 HA LYS A 32 14.245 4.723 -0.364 1.00 0.00 H new ATOM 0 HB2 LYS A 32 16.643 6.585 -0.149 1.00 0.00 H new ATOM 0 HB3 LYS A 32 14.998 7.168 0.005 1.00 0.00 H new ATOM 0 HG2 LYS A 32 14.608 5.505 1.862 1.00 0.00 H new ATOM 0 HG3 LYS A 32 16.279 4.992 1.730 1.00 0.00 H new ATOM 0 HD2 LYS A 32 17.019 7.329 2.268 1.00 0.00 H new ATOM 0 HD3 LYS A 32 15.342 7.804 2.448 1.00 0.00 H new ATOM 0 HE2 LYS A 32 16.227 7.364 4.660 1.00 0.00 H new ATOM 0 HE3 LYS A 32 15.091 6.085 4.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 17.162 5.260 5.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 16.899 4.659 3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 18.027 5.903 3.909 1.00 0.00 H new ATOM 278 N CYS A 33 13.569 5.195 -2.556 1.00 0.00 N ATOM 279 CA CYS A 33 12.870 5.501 -3.812 1.00 0.00 C ATOM 280 C CYS A 33 12.269 6.913 -3.835 1.00 0.00 C ATOM 281 O CYS A 33 12.350 7.605 -4.851 1.00 0.00 O ATOM 282 CB CYS A 33 11.748 4.474 -3.966 1.00 0.00 C ATOM 283 SG CYS A 33 12.103 3.183 -5.216 1.00 0.00 S ATOM 0 H CYS A 33 13.062 4.517 -1.988 1.00 0.00 H new ATOM 0 HA CYS A 33 13.589 5.457 -4.630 1.00 0.00 H new ATOM 0 HB2 CYS A 33 11.569 3.996 -3.003 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.829 4.991 -4.241 1.00 0.00 H new ATOM 285 N ALA A 34 11.485 7.186 -2.795 1.00 0.00 N ATOM 286 CA ALA A 34 10.923 8.499 -2.451 1.00 0.00 C ATOM 287 C ALA A 34 11.161 8.695 -0.955 1.00 0.00 C ATOM 288 O ALA A 34 10.567 8.040 -0.106 1.00 0.00 O ATOM 289 CB ALA A 34 9.438 8.563 -2.789 1.00 0.00 C ATOM 0 H ALA A 34 11.207 6.462 -2.132 1.00 0.00 H new ATOM 0 HA ALA A 34 11.401 9.293 -3.025 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.047 9.545 -2.525 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.300 8.393 -3.857 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.904 7.796 -2.228 1.00 0.00 H new ATOM 291 N SER A 35 12.209 9.478 -0.701 1.00 0.00 N ATOM 292 CA SER A 35 12.738 9.792 0.637 1.00 0.00 C ATOM 293 C SER A 35 11.675 10.171 1.669 1.00 0.00 C ATOM 294 O SER A 35 11.812 9.845 2.847 1.00 0.00 O ATOM 295 CB SER A 35 13.746 10.931 0.519 1.00 0.00 C ATOM 296 OG SER A 35 13.131 12.007 -0.201 1.00 0.00 O ATOM 0 H SER A 35 12.737 9.931 -1.447 1.00 0.00 H new ATOM 0 HA SER A 35 13.200 8.875 1.002 1.00 0.00 H new ATOM 0 HB2 SER A 35 14.057 11.266 1.508 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.643 10.592 0.001 1.00 0.00 H new ATOM 0 HG SER A 35 13.765 12.749 -0.285 1.00 0.00 H new ATOM 299 N TYR A 36 10.680 10.922 1.215 1.00 0.00 N ATOM 300 CA TYR A 36 9.482 11.251 1.999 1.00 0.00 C ATOM 301 C TYR A 36 8.210 10.811 1.256 1.00 0.00 C ATOM 302 O TYR A 36 8.088 10.938 0.045 1.00 0.00 O ATOM 303 CB TYR A 36 9.480 12.746 2.313 1.00 0.00 C ATOM 304 CG TYR A 36 8.235 13.210 3.075 1.00 0.00 C ATOM 305 CD1 TYR A 36 8.062 12.829 4.404 1.00 0.00 C ATOM 306 CD2 TYR A 36 7.222 13.826 2.346 1.00 0.00 C ATOM 307 CE1 TYR A 36 6.835 13.033 5.008 1.00 0.00 C ATOM 308 CE2 TYR A 36 5.995 14.030 2.950 1.00 0.00 C ATOM 309 CZ TYR A 36 5.810 13.618 4.262 1.00 0.00 C ATOM 310 OH TYR A 36 4.574 13.711 4.811 1.00 0.00 O ATOM 0 H TYR A 36 10.676 11.329 0.280 1.00 0.00 H new ATOM 0 HA TYR A 36 9.497 10.706 2.943 1.00 0.00 H new ATOM 0 HB2 TYR A 36 10.366 12.987 2.900 1.00 0.00 H new ATOM 0 HB3 TYR A 36 9.554 13.305 1.380 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.875 12.380 4.955 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.391 14.139 1.326 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.673 12.746 6.036 1.00 0.00 H new ATOM 0 HE2 TYR A 36 5.191 14.504 2.407 1.00 0.00 H new ATOM 0 HH TYR A 36 4.554 13.219 5.658 1.00 0.00 H new ATOM 313 N TYR A 37 7.317 10.230 2.059 1.00 0.00 N ATOM 314 CA TYR A 37 5.954 9.833 1.682 1.00 0.00 C ATOM 315 C TYR A 37 4.981 10.170 2.817 1.00 0.00 C ATOM 316 O TYR A 37 5.362 10.387 3.960 1.00 0.00 O ATOM 317 CB TYR A 37 5.948 8.329 1.377 1.00 0.00 C ATOM 318 CG TYR A 37 5.266 8.036 0.043 1.00 0.00 C ATOM 319 CD1 TYR A 37 5.971 8.258 -1.135 1.00 0.00 C ATOM 320 CD2 TYR A 37 3.986 7.494 0.045 1.00 0.00 C ATOM 321 CE1 TYR A 37 5.391 7.902 -2.349 1.00 0.00 C ATOM 322 CE2 TYR A 37 3.399 7.147 -1.168 1.00 0.00 C ATOM 323 CZ TYR A 37 4.123 7.343 -2.341 1.00 0.00 C ATOM 324 OH TYR A 37 3.596 6.904 -3.512 1.00 0.00 O ATOM 0 H TYR A 37 7.531 10.013 3.032 1.00 0.00 H new ATOM 0 HA TYR A 37 5.633 10.378 0.794 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.972 7.956 1.354 1.00 0.00 H new ATOM 0 HB3 TYR A 37 5.433 7.796 2.176 1.00 0.00 H new ATOM 0 HD1 TYR A 37 6.956 8.701 -1.108 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.455 7.345 0.974 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.918 8.058 -3.278 1.00 0.00 H new ATOM 0 HE2 TYR A 37 2.402 6.734 -1.199 1.00 0.00 H new ATOM 0 HH TYR A 37 2.702 6.536 -3.351 1.00 0.00 H new ATOM 327 N THR A 38 3.705 9.927 2.516 1.00 0.00 N ATOM 328 CA THR A 38 2.535 10.354 3.301 1.00 0.00 C ATOM 329 C THR A 38 2.640 10.249 4.823 1.00 0.00 C ATOM 330 O THR A 38 2.744 9.168 5.398 1.00 0.00 O ATOM 331 CB THR A 38 1.287 9.619 2.821 1.00 0.00 C ATOM 332 OG1 THR A 38 1.586 8.243 2.605 1.00 0.00 O ATOM 333 CG2 THR A 38 0.703 10.247 1.554 1.00 0.00 C ATOM 0 H THR A 38 3.442 9.404 1.681 1.00 0.00 H new ATOM 0 HA THR A 38 2.477 11.426 3.113 1.00 0.00 H new ATOM 0 HB THR A 38 0.530 9.705 3.600 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.780 7.777 2.299 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.184 9.692 1.248 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.431 11.284 1.754 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.445 10.214 0.756 1.00 0.00 H new ATOM 336 N ILE A 39 2.488 11.428 5.416 1.00 0.00 N ATOM 337 CA ILE A 39 2.566 11.717 6.860 1.00 0.00 C ATOM 338 C ILE A 39 3.945 11.356 7.420 1.00 0.00 C ATOM 339 O ILE A 39 4.853 12.171 7.312 1.00 0.00 O ATOM 340 CB ILE A 39 1.389 11.196 7.675 1.00 0.00 C ATOM 341 CG1 ILE A 39 0.033 11.623 7.130 1.00 0.00 C ATOM 342 CG2 ILE A 39 1.442 11.669 9.129 1.00 0.00 C ATOM 343 CD1 ILE A 39 -0.624 10.530 6.267 1.00 0.00 C ATOM 0 H ILE A 39 2.294 12.269 4.873 1.00 0.00 H new ATOM 0 HA ILE A 39 2.461 12.796 6.970 1.00 0.00 H new ATOM 0 HB ILE A 39 1.486 10.112 7.608 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -0.627 11.872 7.961 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.152 12.529 6.535 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.584 11.273 9.672 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.361 11.313 9.594 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.419 12.758 9.158 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -1.588 10.885 5.903 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.021 10.299 5.419 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.771 9.632 6.867 1.00 0.00 H new ATOM 345 N ILE A 40 4.100 10.136 7.924 1.00 0.00 N ATOM 346 CA ILE A 40 5.341 9.643 8.546 1.00 0.00 C ATOM 347 C ILE A 40 5.894 8.374 7.904 1.00 0.00 C ATOM 348 O ILE A 40 6.301 7.410 8.546 1.00 0.00 O ATOM 349 CB ILE A 40 5.233 9.539 10.069 1.00 0.00 C ATOM 350 CG1 ILE A 40 3.919 8.959 10.605 1.00 0.00 C ATOM 351 CG2 ILE A 40 5.528 10.901 10.702 1.00 0.00 C ATOM 352 CD1 ILE A 40 3.787 7.441 10.449 1.00 0.00 C ATOM 0 H ILE A 40 3.354 9.441 7.915 1.00 0.00 H new ATOM 0 HA ILE A 40 6.088 10.409 8.339 1.00 0.00 H new ATOM 0 HB ILE A 40 5.984 8.806 10.363 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.828 9.213 11.661 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.087 9.439 10.089 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.450 10.823 11.786 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.536 11.217 10.432 1.00 0.00 H new ATOM 0 HG23 ILE A 40 4.808 11.635 10.339 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.829 7.116 10.854 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.843 7.178 9.393 1.00 0.00 H new ATOM 0 HD13 ILE A 40 4.595 6.948 10.989 1.00 0.00 H new ATOM 354 N ALA A 41 5.944 8.429 6.576 1.00 0.00 N ATOM 355 CA ALA A 41 6.367 7.296 5.728 1.00 0.00 C ATOM 356 C ALA A 41 7.459 7.701 4.734 1.00 0.00 C ATOM 357 O ALA A 41 7.692 8.884 4.480 1.00 0.00 O ATOM 358 CB ALA A 41 5.146 6.755 4.983 1.00 0.00 C ATOM 0 H ALA A 41 5.692 9.263 6.045 1.00 0.00 H new ATOM 0 HA ALA A 41 6.791 6.523 6.369 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.446 5.918 4.353 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.400 6.419 5.703 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.721 7.543 4.361 1.00 0.00 H new ATOM 360 N ASP A 42 8.210 6.692 4.313 1.00 0.00 N ATOM 361 CA ASP A 42 9.184 6.770 3.217 1.00 0.00 C ATOM 362 C ASP A 42 9.085 5.545 2.296 1.00 0.00 C ATOM 363 O ASP A 42 9.000 4.407 2.746 1.00 0.00 O ATOM 364 CB ASP A 42 10.599 6.996 3.740 1.00 0.00 C ATOM 365 CG ASP A 42 11.222 5.937 4.648 1.00 0.00 C ATOM 366 OD1 ASP A 42 10.487 5.093 5.210 1.00 0.00 O ATOM 367 OD2 ASP A 42 12.474 5.944 4.704 1.00 0.00 O ATOM 0 H ASP A 42 8.161 5.764 4.734 1.00 0.00 H new ATOM 0 HA ASP A 42 8.936 7.641 2.610 1.00 0.00 H new ATOM 0 HB2 ASP A 42 11.254 7.120 2.878 1.00 0.00 H new ATOM 0 HB3 ASP A 42 10.604 7.941 4.283 1.00 0.00 H new ATOM 369 N CYS A 43 9.083 5.834 0.998 1.00 0.00 N ATOM 370 CA CYS A 43 8.954 4.835 -0.068 1.00 0.00 C ATOM 371 C CYS A 43 10.345 4.328 -0.461 1.00 0.00 C ATOM 372 O CYS A 43 11.219 5.110 -0.831 1.00 0.00 O ATOM 373 CB CYS A 43 8.266 5.473 -1.282 1.00 0.00 C ATOM 374 SG CYS A 43 7.900 4.317 -2.649 1.00 0.00 S ATOM 0 H CYS A 43 9.173 6.787 0.647 1.00 0.00 H new ATOM 0 HA CYS A 43 8.354 3.996 0.284 1.00 0.00 H new ATOM 0 HB2 CYS A 43 7.334 5.933 -0.954 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.900 6.274 -1.662 1.00 0.00 H new ATOM 376 N CYS A 44 10.531 3.031 -0.260 1.00 0.00 N ATOM 377 CA CYS A 44 11.824 2.345 -0.467 1.00 0.00 C ATOM 378 C CYS A 44 11.643 0.996 -1.169 1.00 0.00 C ATOM 379 O CYS A 44 10.609 0.351 -1.056 1.00 0.00 O ATOM 380 CB CYS A 44 12.494 2.123 0.889 1.00 0.00 C ATOM 381 SG CYS A 44 12.737 3.677 1.819 1.00 0.00 S ATOM 0 H CYS A 44 9.788 2.408 0.055 1.00 0.00 H new ATOM 0 HA CYS A 44 12.445 2.975 -1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.886 1.441 1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.459 1.640 0.738 1.00 0.00 H new ATOM 383 N ARG A 45 12.677 0.610 -1.915 1.00 0.00 N ATOM 384 CA ARG A 45 12.738 -0.702 -2.577 1.00 0.00 C ATOM 385 C ARG A 45 13.933 -1.513 -2.075 1.00 0.00 C ATOM 386 O ARG A 45 15.049 -0.995 -1.960 1.00 0.00 O ATOM 387 CB ARG A 45 12.759 -0.512 -4.102 1.00 0.00 C ATOM 388 CG ARG A 45 12.542 -1.791 -4.901 1.00 0.00 C ATOM 389 CD ARG A 45 11.116 -2.362 -4.875 1.00 0.00 C ATOM 390 NE ARG A 45 10.719 -2.956 -3.593 1.00 0.00 N ATOM 391 CZ ARG A 45 11.172 -4.095 -3.051 1.00 0.00 C ATOM 392 NH1 ARG A 45 12.084 -4.879 -3.638 1.00 0.00 N ATOM 393 NH2 ARG A 45 10.717 -4.475 -1.845 1.00 0.00 N ATOM 0 H ARG A 45 13.497 1.193 -2.080 1.00 0.00 H new ATOM 0 HA ARG A 45 11.846 -1.276 -2.324 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.988 0.208 -4.376 1.00 0.00 H new ATOM 0 HB3 ARG A 45 13.717 -0.078 -4.388 1.00 0.00 H new ATOM 0 HG2 ARG A 45 12.818 -1.600 -5.938 1.00 0.00 H new ATOM 0 HG3 ARG A 45 13.225 -2.553 -4.524 1.00 0.00 H new ATOM 0 HD2 ARG A 45 10.415 -1.565 -5.124 1.00 0.00 H new ATOM 0 HD3 ARG A 45 11.028 -3.119 -5.654 1.00 0.00 H new ATOM 0 HE ARG A 45 10.020 -2.445 -3.054 1.00 0.00 H new ATOM 0 HH11 ARG A 45 12.471 -4.620 -4.545 1.00 0.00 H new ATOM 0 HH12 ARG A 45 12.392 -5.736 -3.178 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.034 -3.899 -1.353 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.054 -5.340 -1.422 1.00 0.00 H new ATOM 400 N LYS A 46 13.667 -2.788 -1.820 1.00 0.00 N ATOM 401 CA LYS A 46 14.640 -3.725 -1.232 1.00 0.00 C ATOM 402 C LYS A 46 15.538 -4.311 -2.319 1.00 0.00 C ATOM 403 O LYS A 46 15.176 -5.196 -3.084 1.00 0.00 O ATOM 404 CB LYS A 46 13.891 -4.817 -0.458 1.00 0.00 C ATOM 405 CG LYS A 46 14.584 -5.179 0.857 1.00 0.00 C ATOM 406 CD LYS A 46 15.906 -5.926 0.678 1.00 0.00 C ATOM 407 CE LYS A 46 16.594 -6.120 2.030 1.00 0.00 C ATOM 408 NZ LYS A 46 17.881 -6.796 1.815 1.00 0.00 N ATOM 0 H LYS A 46 12.761 -3.214 -2.015 1.00 0.00 H new ATOM 0 HA LYS A 46 15.287 -3.195 -0.533 1.00 0.00 H new ATOM 0 HB2 LYS A 46 12.876 -4.480 -0.250 1.00 0.00 H new ATOM 0 HB3 LYS A 46 13.809 -5.708 -1.080 1.00 0.00 H new ATOM 0 HG2 LYS A 46 14.768 -4.265 1.422 1.00 0.00 H new ATOM 0 HG3 LYS A 46 13.910 -5.793 1.454 1.00 0.00 H new ATOM 0 HD2 LYS A 46 15.724 -6.895 0.213 1.00 0.00 H new ATOM 0 HD3 LYS A 46 16.559 -5.368 0.007 1.00 0.00 H new ATOM 0 HE2 LYS A 46 16.750 -5.157 2.515 1.00 0.00 H new ATOM 0 HE3 LYS A 46 15.963 -6.712 2.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 18.358 -6.933 2.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 17.717 -7.721 1.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 18.480 -6.213 1.196 1.00 0.00 H new