USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 212 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 15 CYS SG : rot 153:sc= -3.64 USER MOD Set 1.2: A 18 CYS SG : rot -61:sc= -4.2! USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.48 K(o=-18,f=-21) USER MOD Set 1.4: A 32 GLN : amide:sc= 0 X(o=-18,f=-19) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -9.09! C(o=-18!,f=-21!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.155 X(o=-0.16,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.119 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -58:sc= 0.782 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 5.342 1.114 -3.612 1.00 0.00 N ATOM 103 CA LYS A 11 5.948 0.266 -2.592 1.00 0.00 C ATOM 104 C LYS A 11 5.138 -1.012 -2.395 1.00 0.00 C ATOM 105 O LYS A 11 3.912 -1.023 -2.510 1.00 0.00 O ATOM 106 CB LYS A 11 6.054 1.025 -1.267 1.00 0.00 C ATOM 107 CG LYS A 11 6.648 2.416 -1.408 1.00 0.00 C ATOM 108 CD LYS A 11 8.123 2.358 -1.767 1.00 0.00 C ATOM 109 CE LYS A 11 8.583 3.642 -2.440 1.00 0.00 C ATOM 110 NZ LYS A 11 8.953 4.688 -1.446 1.00 0.00 N ATOM 0 HA LYS A 11 6.948 -0.007 -2.929 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.061 1.106 -0.824 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.666 0.446 -0.575 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.107 2.968 -2.177 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.521 2.963 -0.474 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.712 2.187 -0.866 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.304 1.513 -2.431 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.440 3.430 -3.080 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.789 4.019 -3.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.261 5.547 -1.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.129 4.909 -0.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.728 4.339 -0.847 1.00 0.00 H new ATOM 124 N PRO A 12 5.837 -2.115 -2.090 1.00 0.00 N ATOM 125 CA PRO A 12 5.203 -3.418 -1.868 1.00 0.00 C ATOM 126 C PRO A 12 4.392 -3.456 -0.578 1.00 0.00 C ATOM 127 O PRO A 12 3.667 -4.416 -0.317 1.00 0.00 O ATOM 128 CB PRO A 12 6.391 -4.380 -1.782 1.00 0.00 C ATOM 129 CG PRO A 12 7.533 -3.534 -1.336 1.00 0.00 C ATOM 130 CD PRO A 12 7.301 -2.175 -1.937 1.00 0.00 C ATOM 0 HA PRO A 12 4.493 -3.665 -2.657 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.197 -5.187 -1.075 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.595 -4.844 -2.747 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.575 -3.478 -0.248 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.482 -3.952 -1.671 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.670 -1.380 -1.288 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.810 -2.067 -2.895 1.00 0.00 H new ATOM 138 N TYR A 13 4.519 -2.406 0.227 1.00 0.00 N ATOM 139 CA TYR A 13 3.799 -2.321 1.492 1.00 0.00 C ATOM 140 C TYR A 13 3.166 -0.944 1.666 1.00 0.00 C ATOM 141 O TYR A 13 3.848 0.031 1.984 1.00 0.00 O ATOM 142 CB TYR A 13 4.742 -2.613 2.660 1.00 0.00 C ATOM 143 CG TYR A 13 5.557 -3.874 2.480 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.029 -5.118 2.804 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.854 -3.822 1.985 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.770 -6.272 2.642 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.602 -4.971 1.818 1.00 0.00 C ATOM 148 CZ TYR A 13 7.056 -6.194 2.148 1.00 0.00 C ATOM 149 OH TYR A 13 7.797 -7.342 1.984 1.00 0.00 O ATOM 0 H TYR A 13 5.114 -1.602 0.026 1.00 0.00 H new ATOM 0 HA TYR A 13 3.005 -3.067 1.480 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.419 -1.768 2.789 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.157 -2.696 3.576 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.022 -5.183 3.189 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.285 -2.866 1.726 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.345 -7.231 2.901 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.609 -4.912 1.431 1.00 0.00 H new ATOM 0 HH TYR A 13 8.680 -7.113 1.626 1.00 0.00 H new ATOM 159 N LYS A 14 1.856 -0.871 1.457 1.00 0.00 N ATOM 160 CA LYS A 14 1.127 0.384 1.593 1.00 0.00 C ATOM 161 C LYS A 14 0.000 0.252 2.611 1.00 0.00 C ATOM 162 O LYS A 14 -0.790 -0.692 2.559 1.00 0.00 O ATOM 163 CB LYS A 14 0.558 0.816 0.239 1.00 0.00 C ATOM 164 CG LYS A 14 -0.412 1.981 0.331 1.00 0.00 C ATOM 165 CD LYS A 14 -0.449 2.779 -0.962 1.00 0.00 C ATOM 166 CE LYS A 14 -1.427 2.177 -1.960 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.461 2.945 -3.235 1.00 0.00 N ATOM 0 H LYS A 14 1.277 -1.668 1.192 1.00 0.00 H new ATOM 0 HA LYS A 14 1.824 1.143 1.947 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.381 1.091 -0.421 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.051 -0.033 -0.220 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.411 1.607 0.558 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.121 2.634 1.154 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.734 3.809 -0.747 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.548 2.809 -1.401 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.146 1.144 -2.166 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.425 2.155 -1.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.139 2.503 -3.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.753 3.924 -3.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.514 2.945 -3.666 1.00 0.00 H new ATOM 181 N CYS A 15 -0.071 1.204 3.536 1.00 0.00 N ATOM 182 CA CYS A 15 -1.103 1.194 4.566 1.00 0.00 C ATOM 183 C CYS A 15 -2.477 0.926 3.958 1.00 0.00 C ATOM 184 O CYS A 15 -2.694 1.151 2.767 1.00 0.00 O ATOM 185 CB CYS A 15 -1.116 2.528 5.316 1.00 0.00 C ATOM 186 SG CYS A 15 -1.576 2.388 7.073 1.00 0.00 S ATOM 0 H CYS A 15 0.574 1.992 3.593 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.874 0.392 5.267 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.128 2.982 5.245 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.814 3.204 4.821 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.036 3.363 7.742 1.00 0.00 H new ATOM 191 N ASP A 16 -3.399 0.446 4.784 1.00 0.00 N ATOM 192 CA ASP A 16 -4.753 0.148 4.328 1.00 0.00 C ATOM 193 C ASP A 16 -5.764 1.083 4.984 1.00 0.00 C ATOM 194 O ASP A 16 -6.967 0.819 4.973 1.00 0.00 O ATOM 195 CB ASP A 16 -5.109 -1.307 4.637 1.00 0.00 C ATOM 196 CG ASP A 16 -4.070 -2.280 4.115 1.00 0.00 C ATOM 197 OD1 ASP A 16 -3.703 -2.177 2.926 1.00 0.00 O ATOM 198 OD2 ASP A 16 -3.623 -3.145 4.897 1.00 0.00 O ATOM 0 H ASP A 16 -3.235 0.255 5.772 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.790 0.301 3.249 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.211 -1.432 5.715 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.077 -1.543 4.196 1.00 0.00 H new ATOM 203 N VAL A 17 -5.269 2.175 5.557 1.00 0.00 N ATOM 204 CA VAL A 17 -6.129 3.149 6.218 1.00 0.00 C ATOM 205 C VAL A 17 -5.868 4.557 5.695 1.00 0.00 C ATOM 206 O VAL A 17 -6.796 5.346 5.512 1.00 0.00 O ATOM 207 CB VAL A 17 -5.924 3.134 7.745 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.468 2.854 8.085 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.379 4.450 8.356 1.00 0.00 C ATOM 0 H VAL A 17 -4.276 2.408 5.577 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.158 2.866 5.994 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.532 2.334 8.168 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.342 2.847 9.168 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.180 1.884 7.680 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.837 3.630 7.651 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.227 4.422 9.435 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.800 5.269 7.929 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.437 4.604 8.142 1.00 0.00 H new ATOM 219 N CYS A 18 -4.598 4.868 5.456 1.00 0.00 N ATOM 220 CA CYS A 18 -4.213 6.181 4.953 1.00 0.00 C ATOM 221 C CYS A 18 -3.525 6.064 3.597 1.00 0.00 C ATOM 222 O CYS A 18 -3.196 7.070 2.966 1.00 0.00 O ATOM 223 CB CYS A 18 -3.286 6.880 5.950 1.00 0.00 C ATOM 224 SG CYS A 18 -1.603 6.185 6.012 1.00 0.00 S ATOM 0 H CYS A 18 -3.818 4.228 5.603 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.118 6.776 4.830 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.222 7.937 5.691 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.729 6.822 6.944 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.660 4.942 6.388 1.00 0.00 H new ATOM 229 N HIS A 19 -3.309 4.830 3.153 1.00 0.00 N ATOM 230 CA HIS A 19 -2.660 4.581 1.871 1.00 0.00 C ATOM 231 C HIS A 19 -1.233 5.120 1.870 1.00 0.00 C ATOM 232 O HIS A 19 -0.849 5.891 0.990 1.00 0.00 O ATOM 233 CB HIS A 19 -3.461 5.223 0.737 1.00 0.00 C ATOM 234 CG HIS A 19 -4.763 4.537 0.461 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.283 4.391 -0.808 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.652 3.955 1.299 1.00 0.00 C ATOM 237 CE1 HIS A 19 -6.436 3.750 -0.739 1.00 0.00 C ATOM 238 NE2 HIS A 19 -6.683 3.473 0.529 1.00 0.00 N ATOM 0 H HIS A 19 -3.574 3.987 3.662 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.622 3.503 1.714 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.655 6.266 0.986 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -2.858 5.218 -0.171 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.567 3.883 2.373 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.069 3.496 -1.576 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.505 2.981 0.879 1.00 0.00 H new ATOM 246 N LYS A 20 -0.450 4.709 2.862 1.00 0.00 N ATOM 247 CA LYS A 20 0.935 5.150 2.977 1.00 0.00 C ATOM 248 C LYS A 20 1.892 4.066 2.491 1.00 0.00 C ATOM 249 O LYS A 20 2.068 3.040 3.148 1.00 0.00 O ATOM 250 CB LYS A 20 1.256 5.516 4.428 1.00 0.00 C ATOM 251 CG LYS A 20 0.997 6.975 4.758 1.00 0.00 C ATOM 252 CD LYS A 20 2.176 7.853 4.373 1.00 0.00 C ATOM 253 CE LYS A 20 3.344 7.669 5.330 1.00 0.00 C ATOM 254 NZ LYS A 20 4.262 8.841 5.317 1.00 0.00 N ATOM 0 H LYS A 20 -0.751 4.071 3.598 1.00 0.00 H new ATOM 0 HA LYS A 20 1.064 6.032 2.350 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.660 4.890 5.092 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.303 5.287 4.629 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.103 7.314 4.234 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.799 7.078 5.825 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.494 7.613 3.359 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.867 8.898 4.371 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.965 7.516 6.340 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.898 6.771 5.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.044 8.676 5.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.644 8.972 4.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.740 9.694 5.601 1.00 0.00 H new ATOM 268 N SER A 21 2.509 4.302 1.338 1.00 0.00 N ATOM 269 CA SER A 21 3.447 3.345 0.763 1.00 0.00 C ATOM 270 C SER A 21 4.692 3.214 1.635 1.00 0.00 C ATOM 271 O SER A 21 5.089 4.159 2.317 1.00 0.00 O ATOM 272 CB SER A 21 3.844 3.774 -0.651 1.00 0.00 C ATOM 273 OG SER A 21 4.727 4.881 -0.619 1.00 0.00 O ATOM 0 H SER A 21 2.376 5.148 0.783 1.00 0.00 H new ATOM 0 HA SER A 21 2.954 2.374 0.715 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.320 2.940 -1.167 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.951 4.033 -1.220 1.00 0.00 H new ATOM 0 HG SER A 21 4.967 5.135 -1.535 1.00 0.00 H new ATOM 279 N PHE A 22 5.305 2.035 1.607 1.00 0.00 N ATOM 280 CA PHE A 22 6.504 1.778 2.396 1.00 0.00 C ATOM 281 C PHE A 22 7.395 0.746 1.709 1.00 0.00 C ATOM 282 O PHE A 22 7.079 -0.443 1.683 1.00 0.00 O ATOM 283 CB PHE A 22 6.126 1.290 3.796 1.00 0.00 C ATOM 284 CG PHE A 22 5.389 2.316 4.609 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.082 3.271 5.336 1.00 0.00 C ATOM 286 CD2 PHE A 22 4.004 2.326 4.646 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.407 4.217 6.085 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.324 3.269 5.393 1.00 0.00 C ATOM 289 CZ PHE A 22 4.026 4.215 6.114 1.00 0.00 C ATOM 0 H PHE A 22 4.991 1.243 1.046 1.00 0.00 H new ATOM 0 HA PHE A 22 7.058 2.712 2.483 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.508 0.397 3.706 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.032 0.999 4.328 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.162 3.276 5.317 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.450 1.588 4.085 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.959 4.956 6.647 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.244 3.266 5.413 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.496 4.952 6.699 1.00 0.00 H new ATOM 299 N ARG A 23 8.510 1.212 1.155 1.00 0.00 N ATOM 300 CA ARG A 23 9.446 0.331 0.467 1.00 0.00 C ATOM 301 C ARG A 23 9.694 -0.938 1.277 1.00 0.00 C ATOM 302 O ARG A 23 9.918 -2.011 0.716 1.00 0.00 O ATOM 303 CB ARG A 23 10.770 1.055 0.216 1.00 0.00 C ATOM 304 CG ARG A 23 11.881 0.141 -0.274 1.00 0.00 C ATOM 305 CD ARG A 23 12.884 0.894 -1.134 1.00 0.00 C ATOM 306 NE ARG A 23 12.287 1.376 -2.376 1.00 0.00 N ATOM 307 CZ ARG A 23 12.987 1.634 -3.476 1.00 0.00 C ATOM 308 NH1 ARG A 23 14.300 1.456 -3.487 1.00 0.00 N ATOM 309 NH2 ARG A 23 12.371 2.069 -4.568 1.00 0.00 N ATOM 0 H ARG A 23 8.787 2.194 1.169 1.00 0.00 H new ATOM 0 HA ARG A 23 9.006 0.051 -0.490 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.609 1.844 -0.519 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.090 1.539 1.139 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.393 -0.302 0.581 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.452 -0.680 -0.848 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.282 1.739 -0.571 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.725 0.241 -1.366 1.00 0.00 H new ATOM 0 HE ARG A 23 11.278 1.523 -2.401 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.776 1.120 -2.650 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.835 1.655 -4.333 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.360 2.205 -4.563 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.908 2.267 -5.412 1.00 0.00 H new ATOM 323 N TYR A 24 9.653 -0.808 2.598 1.00 0.00 N ATOM 324 CA TYR A 24 9.876 -1.943 3.485 1.00 0.00 C ATOM 325 C TYR A 24 8.601 -2.302 4.242 1.00 0.00 C ATOM 326 O TYR A 24 7.800 -1.432 4.580 1.00 0.00 O ATOM 327 CB TYR A 24 10.999 -1.631 4.476 1.00 0.00 C ATOM 328 CG TYR A 24 12.359 -1.499 3.827 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.650 -0.430 2.989 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.353 -2.443 4.054 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.890 -0.306 2.394 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.597 -2.326 3.465 1.00 0.00 C ATOM 333 CZ TYR A 24 14.860 -1.256 2.635 1.00 0.00 C ATOM 334 OH TYR A 24 16.098 -1.135 2.045 1.00 0.00 O ATOM 0 H TYR A 24 9.467 0.072 3.078 1.00 0.00 H new ATOM 0 HA TYR A 24 10.167 -2.797 2.873 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.764 -0.704 4.999 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.039 -2.420 5.227 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.893 0.317 2.800 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.149 -3.283 4.702 1.00 0.00 H new ATOM 0 HE1 TYR A 24 14.099 0.530 1.743 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.359 -3.068 3.653 1.00 0.00 H new ATOM 0 HH TYR A 24 16.666 -1.886 2.319 1.00 0.00 H new ATOM 344 N GLY A 25 8.420 -3.593 4.506 1.00 0.00 N ATOM 345 CA GLY A 25 7.242 -4.046 5.221 1.00 0.00 C ATOM 346 C GLY A 25 7.230 -3.589 6.667 1.00 0.00 C ATOM 347 O GLY A 25 6.189 -3.190 7.190 1.00 0.00 O ATOM 0 H GLY A 25 9.069 -4.333 4.237 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.350 -3.673 4.718 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.196 -5.134 5.187 1.00 0.00 H new ATOM 351 N SER A 26 8.389 -3.650 7.314 1.00 0.00 N ATOM 352 CA SER A 26 8.507 -3.244 8.710 1.00 0.00 C ATOM 353 C SER A 26 8.118 -1.780 8.885 1.00 0.00 C ATOM 354 O SER A 26 7.426 -1.419 9.837 1.00 0.00 O ATOM 355 CB SER A 26 9.936 -3.467 9.209 1.00 0.00 C ATOM 356 OG SER A 26 10.048 -3.161 10.588 1.00 0.00 O ATOM 0 H SER A 26 9.260 -3.976 6.894 1.00 0.00 H new ATOM 0 HA SER A 26 7.824 -3.856 9.299 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.226 -4.504 9.039 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.625 -2.845 8.638 1.00 0.00 H new ATOM 0 HG SER A 26 10.970 -3.313 10.883 1.00 0.00 H new ATOM 362 N SER A 27 8.568 -0.939 7.959 1.00 0.00 N ATOM 363 CA SER A 27 8.271 0.487 8.012 1.00 0.00 C ATOM 364 C SER A 27 6.767 0.726 8.105 1.00 0.00 C ATOM 365 O SER A 27 6.301 1.515 8.928 1.00 0.00 O ATOM 366 CB SER A 27 8.835 1.193 6.777 1.00 0.00 C ATOM 367 OG SER A 27 10.236 1.003 6.677 1.00 0.00 O ATOM 0 H SER A 27 9.140 -1.221 7.163 1.00 0.00 H new ATOM 0 HA SER A 27 8.743 0.898 8.905 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.348 0.809 5.881 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.612 2.259 6.830 1.00 0.00 H new ATOM 0 HG SER A 27 10.572 1.462 5.879 1.00 0.00 H new ATOM 373 N LEU A 28 6.012 0.039 7.254 1.00 0.00 N ATOM 374 CA LEU A 28 4.559 0.175 7.239 1.00 0.00 C ATOM 375 C LEU A 28 3.979 -0.026 8.635 1.00 0.00 C ATOM 376 O LEU A 28 3.373 0.882 9.205 1.00 0.00 O ATOM 377 CB LEU A 28 3.943 -0.833 6.268 1.00 0.00 C ATOM 378 CG LEU A 28 2.429 -1.019 6.365 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.710 0.287 6.064 1.00 0.00 C ATOM 380 CD2 LEU A 28 1.964 -2.116 5.417 1.00 0.00 C ATOM 0 H LEU A 28 6.381 -0.617 6.566 1.00 0.00 H new ATOM 0 HA LEU A 28 4.316 1.185 6.907 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.187 -0.524 5.252 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.419 -1.800 6.429 1.00 0.00 H new ATOM 0 HG LEU A 28 2.184 -1.319 7.384 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.633 0.135 6.138 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.019 1.047 6.782 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.961 0.617 5.056 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.884 -2.234 5.500 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.222 -1.846 4.393 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.453 -3.054 5.679 1.00 0.00 H new ATOM 392 N THR A 29 4.170 -1.222 9.183 1.00 0.00 N ATOM 393 CA THR A 29 3.666 -1.543 10.513 1.00 0.00 C ATOM 394 C THR A 29 4.078 -0.483 11.527 1.00 0.00 C ATOM 395 O THR A 29 3.237 0.084 12.225 1.00 0.00 O ATOM 396 CB THR A 29 4.174 -2.917 10.989 1.00 0.00 C ATOM 397 OG1 THR A 29 3.707 -3.944 10.107 1.00 0.00 O ATOM 398 CG2 THR A 29 3.702 -3.207 12.406 1.00 0.00 C ATOM 0 H THR A 29 4.670 -1.985 8.726 1.00 0.00 H new ATOM 0 HA THR A 29 2.579 -1.570 10.441 1.00 0.00 H new ATOM 0 HB THR A 29 5.264 -2.899 10.982 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.036 -4.814 10.415 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.073 -4.182 12.721 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.082 -2.440 13.080 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.612 -3.207 12.434 1.00 0.00 H new ATOM 406 N VAL A 30 5.379 -0.218 11.604 1.00 0.00 N ATOM 407 CA VAL A 30 5.902 0.777 12.533 1.00 0.00 C ATOM 408 C VAL A 30 5.161 2.102 12.395 1.00 0.00 C ATOM 409 O VAL A 30 5.168 2.928 13.308 1.00 0.00 O ATOM 410 CB VAL A 30 7.407 1.018 12.308 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.908 2.139 13.205 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.193 -0.262 12.551 1.00 0.00 C ATOM 0 H VAL A 30 6.089 -0.678 11.035 1.00 0.00 H new ATOM 0 HA VAL A 30 5.750 0.382 13.538 1.00 0.00 H new ATOM 0 HB VAL A 30 7.558 1.319 11.271 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.973 2.295 13.032 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.365 3.057 12.978 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.745 1.870 14.249 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.254 -0.074 12.388 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.037 -0.595 13.577 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.851 -1.035 11.863 1.00 0.00 H new ATOM 422 N HIS A 31 4.520 2.299 11.247 1.00 0.00 N ATOM 423 CA HIS A 31 3.772 3.524 10.989 1.00 0.00 C ATOM 424 C HIS A 31 2.319 3.376 11.432 1.00 0.00 C ATOM 425 O HIS A 31 1.771 4.257 12.095 1.00 0.00 O ATOM 426 CB HIS A 31 3.830 3.879 9.503 1.00 0.00 C ATOM 427 CG HIS A 31 2.601 4.575 9.005 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.505 5.946 8.896 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.414 4.081 8.583 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.310 6.266 8.431 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.629 5.152 8.232 1.00 0.00 N ATOM 0 H HIS A 31 4.504 1.626 10.481 1.00 0.00 H new ATOM 0 HA HIS A 31 4.230 4.328 11.565 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.696 4.516 9.324 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.980 2.967 8.926 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.241 6.610 9.137 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.136 3.039 8.532 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.951 7.268 8.245 1.00 0.00 H new ATOM 439 N GLN A 32 1.703 2.259 11.061 1.00 0.00 N ATOM 440 CA GLN A 32 0.314 1.998 11.419 1.00 0.00 C ATOM 441 C GLN A 32 0.100 2.158 12.921 1.00 0.00 C ATOM 442 O GLN A 32 -1.035 2.243 13.390 1.00 0.00 O ATOM 443 CB GLN A 32 -0.093 0.590 10.981 1.00 0.00 C ATOM 444 CG GLN A 32 0.250 0.281 9.532 1.00 0.00 C ATOM 445 CD GLN A 32 -0.438 -0.970 9.024 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.142 -2.056 9.027 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.682 -0.824 8.583 1.00 0.00 N ATOM 0 H GLN A 32 2.143 1.520 10.513 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.311 2.726 10.901 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.399 -0.139 11.626 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.167 0.470 11.125 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.035 1.127 8.907 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.329 0.162 9.435 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.124 0.095 8.599 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.195 -1.631 8.228 1.00 0.00 H new ATOM 456 N ARG A 33 1.197 2.197 13.669 1.00 0.00 N ATOM 457 CA ARG A 33 1.130 2.344 15.118 1.00 0.00 C ATOM 458 C ARG A 33 0.192 3.484 15.505 1.00 0.00 C ATOM 459 O ARG A 33 -0.406 3.470 16.581 1.00 0.00 O ATOM 460 CB ARG A 33 2.524 2.600 15.691 1.00 0.00 C ATOM 461 CG ARG A 33 3.453 1.401 15.593 1.00 0.00 C ATOM 462 CD ARG A 33 4.614 1.514 16.568 1.00 0.00 C ATOM 463 NE ARG A 33 5.101 0.205 16.994 1.00 0.00 N ATOM 464 CZ ARG A 33 6.334 -0.012 17.440 1.00 0.00 C ATOM 465 NH1 ARG A 33 7.199 0.989 17.518 1.00 0.00 N ATOM 466 NH2 ARG A 33 6.702 -1.232 17.809 1.00 0.00 N ATOM 0 H ARG A 33 2.144 2.129 13.296 1.00 0.00 H new ATOM 0 HA ARG A 33 0.739 1.416 15.535 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.975 3.442 15.165 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.430 2.891 16.737 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.893 0.488 15.797 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.837 1.319 14.576 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.427 2.069 16.100 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.300 2.085 17.441 1.00 0.00 H new ATOM 0 HE ARG A 33 4.459 -0.587 16.947 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.919 1.928 17.235 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.145 0.820 17.861 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.038 -2.004 17.751 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.649 -1.398 18.151 1.00 0.00 H new ATOM 480 N ILE A 34 0.068 4.468 14.621 1.00 0.00 N ATOM 481 CA ILE A 34 -0.797 5.614 14.870 1.00 0.00 C ATOM 482 C ILE A 34 -2.258 5.268 14.603 1.00 0.00 C ATOM 483 O ILE A 34 -3.164 5.848 15.202 1.00 0.00 O ATOM 484 CB ILE A 34 -0.399 6.820 13.998 1.00 0.00 C ATOM 485 CG1 ILE A 34 -1.054 6.718 12.619 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.114 6.902 13.867 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.406 5.693 11.716 1.00 0.00 C ATOM 0 H ILE A 34 0.556 4.494 13.726 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.675 5.879 15.920 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.752 7.731 14.481 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.107 6.466 12.744 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.015 7.694 12.134 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.380 7.759 13.248 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.559 7.016 14.855 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.489 5.990 13.403 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.922 5.676 10.756 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.641 5.955 11.561 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.469 4.708 12.179 1.00 0.00 H new ATOM 499 N HIS A 35 -2.480 4.317 13.702 1.00 0.00 N ATOM 500 CA HIS A 35 -3.832 3.891 13.357 1.00 0.00 C ATOM 501 C HIS A 35 -4.393 2.950 14.419 1.00 0.00 C ATOM 502 O HIS A 35 -5.596 2.691 14.462 1.00 0.00 O ATOM 503 CB HIS A 35 -3.840 3.201 11.993 1.00 0.00 C ATOM 504 CG HIS A 35 -3.461 4.107 10.861 1.00 0.00 C ATOM 505 ND1 HIS A 35 -4.063 5.328 10.641 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.535 3.964 9.885 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.524 5.897 9.578 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.594 5.090 9.100 1.00 0.00 N ATOM 0 H HIS A 35 -1.742 3.827 13.197 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.465 4.777 13.311 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.151 2.357 12.018 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.834 2.796 11.806 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.873 3.122 9.748 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.797 6.859 9.169 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.014 5.273 8.281 1.00 0.00 H new ATOM 516 N THR A 36 -3.513 2.440 15.275 1.00 0.00 N ATOM 517 CA THR A 36 -3.919 1.526 16.335 1.00 0.00 C ATOM 518 C THR A 36 -3.466 2.032 17.700 1.00 0.00 C ATOM 519 O THR A 36 -3.055 1.251 18.557 1.00 0.00 O ATOM 520 CB THR A 36 -3.348 0.114 16.109 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.864 -0.787 17.096 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.828 0.127 16.173 1.00 0.00 C ATOM 0 H THR A 36 -2.514 2.645 15.255 1.00 0.00 H new ATOM 0 HA THR A 36 -5.008 1.478 16.311 1.00 0.00 H new ATOM 0 HB THR A 36 -3.651 -0.221 15.117 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.636 -0.458 17.990 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.448 -0.882 16.010 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.437 0.791 15.402 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.508 0.481 17.153 1.00 0.00 H new