USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=11 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 171:sc= -2.9 USER MOD Set 1.2: A 18 CYS SG : rot -132:sc= -4.25! USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.43 K(o=-18,f=-20) USER MOD Set 1.4: A 32 GLN : amide:sc= 0.0535 X(o=-18,f=-18) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -9.36! C(o=-18!,f=-19!) 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= -0.651 X(o=-0.65,f=-0.51) 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 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 5.268 0.930 -3.688 1.00 0.00 N ATOM 103 CA LYS A 11 5.874 0.115 -2.641 1.00 0.00 C ATOM 104 C LYS A 11 5.051 -1.144 -2.388 1.00 0.00 C ATOM 105 O LYS A 11 3.822 -1.138 -2.464 1.00 0.00 O ATOM 106 CB LYS A 11 6.001 0.923 -1.348 1.00 0.00 C ATOM 107 CG LYS A 11 6.671 2.273 -1.537 1.00 0.00 C ATOM 108 CD LYS A 11 8.079 2.124 -2.088 1.00 0.00 C ATOM 109 CE LYS A 11 8.632 3.455 -2.574 1.00 0.00 C ATOM 110 NZ LYS A 11 9.100 4.306 -1.445 1.00 0.00 N ATOM 0 HA LYS A 11 6.868 -0.183 -2.975 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.008 1.076 -0.926 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.570 0.343 -0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.076 2.884 -2.216 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.706 2.799 -0.583 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.732 1.718 -1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.075 1.409 -2.910 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.459 3.276 -3.261 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.862 3.986 -3.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.470 5.204 -1.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.305 4.498 -0.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.853 3.811 -0.926 1.00 0.00 H new ATOM 124 N PRO A 12 5.742 -2.251 -2.077 1.00 0.00 N ATOM 125 CA PRO A 12 5.096 -3.538 -1.804 1.00 0.00 C ATOM 126 C PRO A 12 4.325 -3.531 -0.488 1.00 0.00 C ATOM 127 O PRO A 12 3.568 -4.457 -0.197 1.00 0.00 O ATOM 128 CB PRO A 12 6.270 -4.517 -1.732 1.00 0.00 C ATOM 129 CG PRO A 12 7.438 -3.679 -1.342 1.00 0.00 C ATOM 130 CD PRO A 12 7.209 -2.331 -1.968 1.00 0.00 C ATOM 0 HA PRO A 12 4.358 -3.793 -2.564 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.085 -5.304 -1.001 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.437 -5.007 -2.691 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.515 -3.598 -0.258 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.370 -4.120 -1.696 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.611 -1.528 -1.350 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.689 -2.254 -2.943 1.00 0.00 H new ATOM 138 N TYR A 13 4.523 -2.483 0.303 1.00 0.00 N ATOM 139 CA TYR A 13 3.848 -2.357 1.589 1.00 0.00 C ATOM 140 C TYR A 13 3.209 -0.980 1.737 1.00 0.00 C ATOM 141 O TYR A 13 3.879 -0.004 2.074 1.00 0.00 O ATOM 142 CB TYR A 13 4.835 -2.599 2.733 1.00 0.00 C ATOM 143 CG TYR A 13 5.666 -3.850 2.561 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.178 -5.092 2.950 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.940 -3.792 2.009 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.934 -6.237 2.795 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.703 -4.933 1.849 1.00 0.00 C ATOM 148 CZ TYR A 13 7.196 -6.153 2.244 1.00 0.00 C ATOM 149 OH TYR A 13 7.951 -7.292 2.088 1.00 0.00 O ATOM 0 H TYR A 13 5.146 -1.708 0.076 1.00 0.00 H new ATOM 0 HA TYR A 13 3.060 -3.109 1.632 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.500 -1.740 2.816 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.283 -2.666 3.670 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.190 -5.163 3.381 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.341 -2.838 1.700 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.539 -7.194 3.104 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.691 -4.870 1.417 1.00 0.00 H new ATOM 0 HH TYR A 13 8.813 -7.060 1.685 1.00 0.00 H new ATOM 159 N LYS A 14 1.906 -0.910 1.483 1.00 0.00 N ATOM 160 CA LYS A 14 1.173 0.346 1.589 1.00 0.00 C ATOM 161 C LYS A 14 0.009 0.215 2.566 1.00 0.00 C ATOM 162 O LYS A 14 -0.788 -0.719 2.477 1.00 0.00 O ATOM 163 CB LYS A 14 0.653 0.774 0.214 1.00 0.00 C ATOM 164 CG LYS A 14 -0.328 1.932 0.269 1.00 0.00 C ATOM 165 CD LYS A 14 -0.432 2.638 -1.073 1.00 0.00 C ATOM 166 CE LYS A 14 -1.311 1.863 -2.043 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.030 2.229 -3.459 1.00 0.00 N ATOM 0 H LYS A 14 1.336 -1.708 1.202 1.00 0.00 H new ATOM 0 HA LYS A 14 1.857 1.107 1.965 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.499 1.055 -0.414 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.170 -0.078 -0.264 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.310 1.564 0.565 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.011 2.643 1.032 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.841 3.638 -0.929 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.564 2.759 -1.500 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.149 0.794 -1.905 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.360 2.058 -1.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.649 1.680 -4.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.209 3.244 -3.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.036 2.019 -3.681 1.00 0.00 H new ATOM 181 N CYS A 15 -0.084 1.158 3.498 1.00 0.00 N ATOM 182 CA CYS A 15 -1.150 1.150 4.492 1.00 0.00 C ATOM 183 C CYS A 15 -2.508 0.927 3.831 1.00 0.00 C ATOM 184 O CYS A 15 -2.672 1.157 2.633 1.00 0.00 O ATOM 185 CB CYS A 15 -1.160 2.466 5.271 1.00 0.00 C ATOM 186 SG CYS A 15 -1.641 2.291 7.019 1.00 0.00 S ATOM 0 H CYS A 15 0.567 1.938 3.585 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.962 0.328 5.183 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.167 2.913 5.221 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.846 3.159 4.784 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.436 3.414 7.640 1.00 0.00 H new ATOM 191 N ASP A 16 -3.477 0.478 4.620 1.00 0.00 N ATOM 192 CA ASP A 16 -4.821 0.226 4.113 1.00 0.00 C ATOM 193 C ASP A 16 -5.829 1.178 4.748 1.00 0.00 C ATOM 194 O ASP A 16 -7.030 1.090 4.490 1.00 0.00 O ATOM 195 CB ASP A 16 -5.228 -1.223 4.386 1.00 0.00 C ATOM 196 CG ASP A 16 -4.603 -2.195 3.404 1.00 0.00 C ATOM 197 OD1 ASP A 16 -4.881 -2.074 2.192 1.00 0.00 O ATOM 198 OD2 ASP A 16 -3.836 -3.075 3.846 1.00 0.00 O ATOM 0 H ASP A 16 -3.357 0.281 5.614 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.815 0.398 3.037 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.933 -1.495 5.400 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.314 -1.308 4.336 1.00 0.00 H new ATOM 203 N VAL A 17 -5.333 2.088 5.580 1.00 0.00 N ATOM 204 CA VAL A 17 -6.190 3.057 6.252 1.00 0.00 C ATOM 205 C VAL A 17 -5.923 4.471 5.747 1.00 0.00 C ATOM 206 O VAL A 17 -6.849 5.261 5.561 1.00 0.00 O ATOM 207 CB VAL A 17 -5.987 3.023 7.779 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.532 2.738 8.118 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.443 4.332 8.406 1.00 0.00 C ATOM 0 H VAL A 17 -4.342 2.174 5.805 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.219 2.780 6.023 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.595 2.218 8.191 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.408 2.718 9.201 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.244 1.773 7.702 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.900 3.519 7.695 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.293 4.291 9.485 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.863 5.156 7.990 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.500 4.489 8.193 1.00 0.00 H new ATOM 219 N CYS A 18 -4.651 4.783 5.526 1.00 0.00 N ATOM 220 CA CYS A 18 -4.260 6.102 5.042 1.00 0.00 C ATOM 221 C CYS A 18 -3.654 6.010 3.644 1.00 0.00 C ATOM 222 O CYS A 18 -3.540 7.013 2.938 1.00 0.00 O ATOM 223 CB CYS A 18 -3.258 6.745 6.003 1.00 0.00 C ATOM 224 SG CYS A 18 -1.567 6.079 5.868 1.00 0.00 S ATOM 0 H CYS A 18 -3.873 4.141 5.674 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.154 6.723 4.992 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.230 7.819 5.817 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.611 6.607 7.025 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.110 5.810 7.055 1.00 0.00 H new ATOM 229 N HIS A 19 -3.268 4.801 3.251 1.00 0.00 N ATOM 230 CA HIS A 19 -2.675 4.577 1.937 1.00 0.00 C ATOM 231 C HIS A 19 -1.236 5.082 1.898 1.00 0.00 C ATOM 232 O HIS A 19 -0.840 5.792 0.972 1.00 0.00 O ATOM 233 CB HIS A 19 -3.502 5.274 0.856 1.00 0.00 C ATOM 234 CG HIS A 19 -4.980 5.116 1.038 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.888 6.102 0.712 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.708 4.079 1.512 1.00 0.00 C ATOM 237 CE1 HIS A 19 -7.110 5.679 0.981 1.00 0.00 C ATOM 238 NE2 HIS A 19 -7.028 4.453 1.467 1.00 0.00 N ATOM 0 H HIS A 19 -3.355 3.961 3.823 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.670 3.504 1.745 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.256 6.336 0.850 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.220 4.876 -0.119 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.322 3.133 1.861 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -8.021 6.239 0.830 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.817 3.878 1.761 1.00 0.00 H new ATOM 246 N LYS A 20 -0.456 4.713 2.908 1.00 0.00 N ATOM 247 CA LYS A 20 0.939 5.127 2.990 1.00 0.00 C ATOM 248 C LYS A 20 1.864 4.027 2.480 1.00 0.00 C ATOM 249 O LYS A 20 2.020 2.987 3.120 1.00 0.00 O ATOM 250 CB LYS A 20 1.302 5.485 4.433 1.00 0.00 C ATOM 251 CG LYS A 20 1.081 6.950 4.771 1.00 0.00 C ATOM 252 CD LYS A 20 2.258 7.807 4.335 1.00 0.00 C ATOM 253 CE LYS A 20 3.443 7.643 5.274 1.00 0.00 C ATOM 254 NZ LYS A 20 4.438 8.739 5.107 1.00 0.00 N ATOM 0 H LYS A 20 -0.767 4.127 3.683 1.00 0.00 H new ATOM 0 HA LYS A 20 1.068 6.007 2.360 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.709 4.871 5.111 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.348 5.234 4.608 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.172 7.304 4.284 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.930 7.058 5.845 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.554 7.533 3.322 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.957 8.854 4.307 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.090 7.627 6.305 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.925 6.683 5.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.230 8.592 5.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.794 8.739 4.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.985 9.653 5.310 1.00 0.00 H new ATOM 268 N SER A 21 2.477 4.264 1.325 1.00 0.00 N ATOM 269 CA SER A 21 3.385 3.292 0.728 1.00 0.00 C ATOM 270 C SER A 21 4.644 3.132 1.576 1.00 0.00 C ATOM 271 O SER A 21 5.070 4.064 2.257 1.00 0.00 O ATOM 272 CB SER A 21 3.764 3.721 -0.691 1.00 0.00 C ATOM 273 OG SER A 21 4.401 4.986 -0.688 1.00 0.00 O ATOM 0 H SER A 21 2.361 5.121 0.784 1.00 0.00 H new ATOM 0 HA SER A 21 2.872 2.331 0.685 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.427 2.978 -1.134 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.870 3.762 -1.313 1.00 0.00 H new ATOM 0 HG SER A 21 4.635 5.237 -1.606 1.00 0.00 H new ATOM 279 N PHE A 22 5.233 1.942 1.529 1.00 0.00 N ATOM 280 CA PHE A 22 6.442 1.657 2.293 1.00 0.00 C ATOM 281 C PHE A 22 7.304 0.618 1.581 1.00 0.00 C ATOM 282 O PHE A 22 6.928 -0.549 1.477 1.00 0.00 O ATOM 283 CB PHE A 22 6.080 1.162 3.695 1.00 0.00 C ATOM 284 CG PHE A 22 5.390 2.197 4.537 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.124 3.122 5.261 1.00 0.00 C ATOM 286 CD2 PHE A 22 4.007 2.244 4.604 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.492 4.076 6.036 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.369 3.195 5.377 1.00 0.00 C ATOM 289 CZ PHE A 22 4.113 4.112 6.095 1.00 0.00 C ATOM 0 H PHE A 22 4.893 1.159 0.970 1.00 0.00 H new ATOM 0 HA PHE A 22 7.014 2.581 2.378 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.435 0.288 3.608 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.988 0.839 4.203 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.203 3.097 5.219 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.421 1.529 4.046 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.076 4.792 6.595 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.290 3.222 5.420 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.617 4.855 6.701 1.00 0.00 H new ATOM 299 N ARG A 23 8.461 1.053 1.092 1.00 0.00 N ATOM 300 CA ARG A 23 9.375 0.162 0.388 1.00 0.00 C ATOM 301 C ARG A 23 9.608 -1.119 1.185 1.00 0.00 C ATOM 302 O ARG A 23 9.854 -2.181 0.613 1.00 0.00 O ATOM 303 CB ARG A 23 10.710 0.865 0.132 1.00 0.00 C ATOM 304 CG ARG A 23 11.772 -0.044 -0.465 1.00 0.00 C ATOM 305 CD ARG A 23 11.392 -0.501 -1.864 1.00 0.00 C ATOM 306 NE ARG A 23 11.343 0.612 -2.809 1.00 0.00 N ATOM 307 CZ ARG A 23 12.403 1.060 -3.473 1.00 0.00 C ATOM 308 NH1 ARG A 23 13.588 0.492 -3.298 1.00 0.00 N ATOM 309 NH2 ARG A 23 12.278 2.078 -4.316 1.00 0.00 N ATOM 0 H ARG A 23 8.787 2.016 1.170 1.00 0.00 H new ATOM 0 HA ARG A 23 8.921 -0.102 -0.567 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.545 1.707 -0.540 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.081 1.275 1.071 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.726 0.483 -0.500 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.911 -0.913 0.178 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.113 -1.241 -2.212 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.420 -0.993 -1.833 1.00 0.00 H new ATOM 0 HE ARG A 23 10.446 1.070 -2.968 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.688 -0.291 -2.652 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.400 0.838 -3.809 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.368 2.517 -4.454 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.092 2.421 -4.825 1.00 0.00 H new ATOM 323 N TYR A 24 9.528 -1.010 2.506 1.00 0.00 N ATOM 324 CA TYR A 24 9.732 -2.158 3.381 1.00 0.00 C ATOM 325 C TYR A 24 8.497 -2.417 4.238 1.00 0.00 C ATOM 326 O TYR A 24 7.776 -1.490 4.604 1.00 0.00 O ATOM 327 CB TYR A 24 10.951 -1.932 4.278 1.00 0.00 C ATOM 328 CG TYR A 24 12.265 -1.946 3.530 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.467 -1.128 2.427 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.304 -2.779 3.929 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.666 -1.138 1.740 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.506 -2.795 3.249 1.00 0.00 C ATOM 333 CZ TYR A 24 14.682 -1.973 2.155 1.00 0.00 C ATOM 334 OH TYR A 24 15.878 -1.986 1.474 1.00 0.00 O ATOM 0 H TYR A 24 9.323 -0.138 2.995 1.00 0.00 H new ATOM 0 HA TYR A 24 9.907 -3.033 2.755 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.843 -0.975 4.788 1.00 0.00 H new ATOM 0 HB3 TYR A 24 10.973 -2.703 5.048 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.673 -0.472 2.100 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.169 -3.424 4.785 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.807 -0.496 0.883 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.304 -3.447 3.572 1.00 0.00 H new ATOM 0 HH TYR A 24 16.487 -2.628 1.895 1.00 0.00 H new ATOM 344 N GLY A 25 8.260 -3.686 4.555 1.00 0.00 N ATOM 345 CA GLY A 25 7.112 -4.046 5.367 1.00 0.00 C ATOM 346 C GLY A 25 7.215 -3.517 6.784 1.00 0.00 C ATOM 347 O GLY A 25 6.223 -3.074 7.362 1.00 0.00 O ATOM 0 H GLY A 25 8.842 -4.471 4.264 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.206 -3.657 4.902 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.016 -5.131 5.394 1.00 0.00 H new ATOM 351 N SER A 26 8.419 -3.565 7.346 1.00 0.00 N ATOM 352 CA SER A 26 8.647 -3.092 8.706 1.00 0.00 C ATOM 353 C SER A 26 8.197 -1.642 8.860 1.00 0.00 C ATOM 354 O SER A 26 7.528 -1.288 9.831 1.00 0.00 O ATOM 355 CB SER A 26 10.127 -3.220 9.072 1.00 0.00 C ATOM 356 OG SER A 26 10.293 -3.426 10.464 1.00 0.00 O ATOM 0 H SER A 26 9.251 -3.927 6.880 1.00 0.00 H new ATOM 0 HA SER A 26 8.058 -3.711 9.383 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.570 -4.051 8.523 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.659 -2.318 8.769 1.00 0.00 H new ATOM 0 HG SER A 26 11.247 -3.506 10.671 1.00 0.00 H new ATOM 362 N SER A 27 8.568 -0.808 7.894 1.00 0.00 N ATOM 363 CA SER A 27 8.207 0.604 7.923 1.00 0.00 C ATOM 364 C SER A 27 6.697 0.776 8.063 1.00 0.00 C ATOM 365 O SER A 27 6.222 1.520 8.922 1.00 0.00 O ATOM 366 CB SER A 27 8.695 1.303 6.653 1.00 0.00 C ATOM 367 OG SER A 27 10.109 1.268 6.563 1.00 0.00 O ATOM 0 H SER A 27 9.118 -1.086 7.082 1.00 0.00 H new ATOM 0 HA SER A 27 8.689 1.059 8.788 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.260 0.820 5.778 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.353 2.338 6.649 1.00 0.00 H new ATOM 0 HG SER A 27 10.396 1.720 5.742 1.00 0.00 H new ATOM 373 N LEU A 28 5.948 0.082 7.214 1.00 0.00 N ATOM 374 CA LEU A 28 4.491 0.156 7.241 1.00 0.00 C ATOM 375 C LEU A 28 3.963 -0.036 8.659 1.00 0.00 C ATOM 376 O LEU A 28 3.341 0.861 9.229 1.00 0.00 O ATOM 377 CB LEU A 28 3.890 -0.901 6.313 1.00 0.00 C ATOM 378 CG LEU A 28 2.377 -1.103 6.417 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.642 0.178 6.056 1.00 0.00 C ATOM 380 CD2 LEU A 28 1.929 -2.248 5.521 1.00 0.00 C ATOM 0 H LEU A 28 6.325 -0.539 6.498 1.00 0.00 H new ATOM 0 HA LEU A 28 4.195 1.146 6.894 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.131 -0.632 5.285 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.379 -1.854 6.516 1.00 0.00 H new ATOM 0 HG LEU A 28 2.134 -1.359 7.448 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.567 0.016 6.136 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.940 0.973 6.739 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.891 0.465 5.034 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.850 -2.377 5.608 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.185 -2.022 4.486 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.430 -3.167 5.826 1.00 0.00 H new ATOM 392 N THR A 29 4.216 -1.212 9.226 1.00 0.00 N ATOM 393 CA THR A 29 3.768 -1.521 10.577 1.00 0.00 C ATOM 394 C THR A 29 4.176 -0.427 11.557 1.00 0.00 C ATOM 395 O THR A 29 3.336 0.143 12.253 1.00 0.00 O ATOM 396 CB THR A 29 4.337 -2.868 11.064 1.00 0.00 C ATOM 397 OG1 THR A 29 3.854 -3.931 10.236 1.00 0.00 O ATOM 398 CG2 THR A 29 3.947 -3.128 12.511 1.00 0.00 C ATOM 0 H THR A 29 4.729 -1.966 8.769 1.00 0.00 H new ATOM 0 HA THR A 29 2.680 -1.585 10.541 1.00 0.00 H new ATOM 0 HB THR A 29 5.424 -2.823 11.000 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.221 -4.783 10.551 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.360 -4.084 12.833 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.341 -2.332 13.143 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.861 -3.155 12.596 1.00 0.00 H new ATOM 406 N VAL A 30 5.472 -0.136 11.605 1.00 0.00 N ATOM 407 CA VAL A 30 5.992 0.893 12.498 1.00 0.00 C ATOM 408 C VAL A 30 5.221 2.198 12.341 1.00 0.00 C ATOM 409 O VAL A 30 5.230 3.049 13.231 1.00 0.00 O ATOM 410 CB VAL A 30 7.487 1.158 12.238 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.986 2.302 13.108 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.302 -0.103 12.482 1.00 0.00 C ATOM 0 H VAL A 30 6.181 -0.598 11.036 1.00 0.00 H new ATOM 0 HA VAL A 30 5.868 0.522 13.515 1.00 0.00 H new ATOM 0 HB VAL A 30 7.611 1.447 11.194 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.044 2.475 12.910 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.422 3.206 12.879 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.850 2.046 14.159 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.356 0.103 12.294 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.174 -0.424 13.516 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.961 -0.892 11.812 1.00 0.00 H new ATOM 422 N HIS A 31 4.552 2.351 11.202 1.00 0.00 N ATOM 423 CA HIS A 31 3.773 3.553 10.928 1.00 0.00 C ATOM 424 C HIS A 31 2.334 3.390 11.407 1.00 0.00 C ATOM 425 O HIS A 31 1.794 4.262 12.087 1.00 0.00 O ATOM 426 CB HIS A 31 3.792 3.869 9.432 1.00 0.00 C ATOM 427 CG HIS A 31 2.542 4.534 8.944 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.432 5.899 8.778 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.345 4.015 8.585 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.220 6.190 8.339 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.541 5.064 8.213 1.00 0.00 N ATOM 0 H HIS A 31 4.534 1.657 10.454 1.00 0.00 H new ATOM 0 HA HIS A 31 4.227 4.381 11.473 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.644 4.513 9.216 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.942 2.944 8.876 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.170 6.577 8.965 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.073 2.970 8.590 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.848 7.180 8.120 1.00 0.00 H new ATOM 439 N GLN A 32 1.720 2.267 11.048 1.00 0.00 N ATOM 440 CA GLN A 32 0.343 1.991 11.440 1.00 0.00 C ATOM 441 C GLN A 32 0.152 2.203 12.938 1.00 0.00 C ATOM 442 O GLN A 32 -0.976 2.322 13.419 1.00 0.00 O ATOM 443 CB GLN A 32 -0.039 0.559 11.063 1.00 0.00 C ATOM 444 CG GLN A 32 0.212 0.227 9.601 1.00 0.00 C ATOM 445 CD GLN A 32 -0.461 -1.062 9.171 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.049 -2.155 9.419 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.613 -0.941 8.523 1.00 0.00 N ATOM 0 H GLN A 32 2.154 1.534 10.487 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.307 2.685 10.907 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.525 -0.135 11.686 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.094 0.403 11.286 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.149 1.046 8.979 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.285 0.147 9.430 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.000 -0.015 8.339 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.112 -1.774 8.209 1.00 0.00 H new ATOM 456 N ARG A 33 1.259 2.250 13.671 1.00 0.00 N ATOM 457 CA ARG A 33 1.213 2.447 15.115 1.00 0.00 C ATOM 458 C ARG A 33 0.247 3.571 15.480 1.00 0.00 C ATOM 459 O ARG A 33 -0.347 3.566 16.558 1.00 0.00 O ATOM 460 CB ARG A 33 2.609 2.765 15.653 1.00 0.00 C ATOM 461 CG ARG A 33 3.591 1.613 15.517 1.00 0.00 C ATOM 462 CD ARG A 33 4.842 1.845 16.350 1.00 0.00 C ATOM 463 NE ARG A 33 5.530 0.596 16.664 1.00 0.00 N ATOM 464 CZ ARG A 33 5.209 -0.182 17.691 1.00 0.00 C ATOM 465 NH1 ARG A 33 4.214 0.158 18.499 1.00 0.00 N ATOM 466 NH2 ARG A 33 5.882 -1.304 17.912 1.00 0.00 N ATOM 0 H ARG A 33 2.200 2.154 13.289 1.00 0.00 H new ATOM 0 HA ARG A 33 0.857 1.523 15.571 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.004 3.632 15.124 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.530 3.042 16.704 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.111 0.686 15.830 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.868 1.491 14.470 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.520 2.506 15.810 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.572 2.353 17.276 1.00 0.00 H new ATOM 0 HE ARG A 33 6.300 0.305 16.061 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.693 1.019 18.332 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.970 -0.442 19.287 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.647 -1.570 17.292 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.634 -1.900 18.701 1.00 0.00 H new ATOM 480 N ILE A 34 0.097 4.532 14.575 1.00 0.00 N ATOM 481 CA ILE A 34 -0.796 5.661 14.801 1.00 0.00 C ATOM 482 C ILE A 34 -2.254 5.252 14.626 1.00 0.00 C ATOM 483 O ILE A 34 -3.143 5.782 15.294 1.00 0.00 O ATOM 484 CB ILE A 34 -0.483 6.827 13.845 1.00 0.00 C ATOM 485 CG1 ILE A 34 -1.149 6.594 12.487 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.021 6.990 13.682 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.425 5.584 11.624 1.00 0.00 C ATOM 0 H ILE A 34 0.583 4.551 13.678 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.634 5.991 15.827 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.884 7.746 14.273 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.173 6.256 12.647 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.206 7.542 11.952 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.226 7.818 13.003 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.472 7.196 14.653 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.444 6.073 13.273 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.953 5.469 10.677 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.591 5.930 11.433 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.391 4.624 12.139 1.00 0.00 H new ATOM 499 N HIS A 35 -2.494 4.305 13.725 1.00 0.00 N ATOM 500 CA HIS A 35 -3.845 3.822 13.464 1.00 0.00 C ATOM 501 C HIS A 35 -4.294 2.849 14.549 1.00 0.00 C ATOM 502 O HIS A 35 -5.486 2.587 14.709 1.00 0.00 O ATOM 503 CB HIS A 35 -3.911 3.144 12.095 1.00 0.00 C ATOM 504 CG HIS A 35 -3.595 4.063 10.955 1.00 0.00 C ATOM 505 ND1 HIS A 35 -4.289 5.230 10.715 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.652 3.982 9.988 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.787 5.826 9.648 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.792 5.089 9.188 1.00 0.00 N ATOM 0 H HIS A 35 -1.770 3.857 13.163 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.518 4.679 13.470 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.214 2.306 12.080 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.909 2.730 11.951 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.068 5.579 11.274 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.924 3.193 9.868 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.132 6.758 9.224 1.00 0.00 H new ATOM 516 N THR A 36 -3.330 2.315 15.294 1.00 0.00 N ATOM 517 CA THR A 36 -3.626 1.369 16.362 1.00 0.00 C ATOM 518 C THR A 36 -3.271 1.952 17.726 1.00 0.00 C ATOM 519 O THR A 36 -2.366 2.777 17.842 1.00 0.00 O ATOM 520 CB THR A 36 -2.863 0.045 16.168 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.288 -0.913 17.143 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.362 0.264 16.285 1.00 0.00 C ATOM 0 H THR A 36 -2.338 2.522 15.177 1.00 0.00 H new ATOM 0 HA THR A 36 -4.697 1.171 16.321 1.00 0.00 H new ATOM 0 HB THR A 36 -3.083 -0.333 15.169 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.799 -1.752 17.012 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.844 -0.685 16.145 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.037 0.971 15.522 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.128 0.662 17.272 1.00 0.00 H new