USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 209 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 80:sc= 0.027 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= 0.867 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.638 K(o=-0.17,f=-6.7!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.424 K(o=-0.17,f=-4.2) USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= -0.0131 (180deg=-0.212) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -156:sc= -0.14 (180deg=-0.756) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 82:sc= 1.22 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.244 F(o=-1.3,f=-0.24) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -25:sc= 0.151 USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -6.034 -6.430 -0.171 1.00 0.00 N ATOM 103 CA LYS A 11 -6.459 -5.041 -0.295 1.00 0.00 C ATOM 104 C LYS A 11 -6.788 -4.700 -1.745 1.00 0.00 C ATOM 105 O LYS A 11 -6.147 -5.178 -2.681 1.00 0.00 O ATOM 106 CB LYS A 11 -5.368 -4.103 0.225 1.00 0.00 C ATOM 107 CG LYS A 11 -5.011 -4.335 1.683 1.00 0.00 C ATOM 108 CD LYS A 11 -5.994 -3.645 2.614 1.00 0.00 C ATOM 109 CE LYS A 11 -5.536 -3.719 4.063 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.306 -2.913 4.297 1.00 0.00 N ATOM 0 HA LYS A 11 -7.359 -4.908 0.305 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.473 -4.228 -0.384 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.697 -3.072 0.100 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.002 -5.405 1.890 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.004 -3.964 1.876 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.105 -2.601 2.319 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.975 -4.109 2.517 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.334 -3.362 4.715 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.346 -4.758 4.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.169 -2.778 5.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.484 -3.411 3.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.405 -1.986 3.836 1.00 0.00 H new ATOM 124 N PRO A 12 -7.810 -3.852 -1.937 1.00 0.00 N ATOM 125 CA PRO A 12 -8.245 -3.427 -3.271 1.00 0.00 C ATOM 126 C PRO A 12 -7.230 -2.512 -3.948 1.00 0.00 C ATOM 127 O PRO A 12 -7.077 -2.534 -5.169 1.00 0.00 O ATOM 128 CB PRO A 12 -9.547 -2.670 -2.995 1.00 0.00 C ATOM 129 CG PRO A 12 -9.416 -2.193 -1.589 1.00 0.00 C ATOM 130 CD PRO A 12 -8.618 -3.243 -0.868 1.00 0.00 C ATOM 0 HA PRO A 12 -8.363 -4.272 -3.950 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.675 -1.837 -3.686 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.415 -3.318 -3.114 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.914 -1.226 -1.550 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.395 -2.062 -1.128 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.992 -2.807 -0.090 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.263 -3.977 -0.385 1.00 0.00 H new ATOM 138 N TYR A 13 -6.539 -1.708 -3.147 1.00 0.00 N ATOM 139 CA TYR A 13 -5.540 -0.783 -3.669 1.00 0.00 C ATOM 140 C TYR A 13 -4.162 -1.086 -3.089 1.00 0.00 C ATOM 141 O TYR A 13 -3.984 -1.133 -1.872 1.00 0.00 O ATOM 142 CB TYR A 13 -5.934 0.660 -3.350 1.00 0.00 C ATOM 143 CG TYR A 13 -7.354 1.000 -3.742 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.727 1.080 -5.078 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.323 1.242 -2.776 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.024 1.391 -5.440 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.622 1.553 -3.129 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.967 1.627 -4.462 1.00 0.00 C ATOM 149 OH TYR A 13 -11.260 1.936 -4.819 1.00 0.00 O ATOM 0 H TYR A 13 -6.653 -1.678 -2.134 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.495 -0.909 -4.751 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.809 0.834 -2.281 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.252 1.336 -3.865 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.991 0.896 -5.847 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.056 1.186 -1.731 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.297 1.449 -6.483 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.363 1.737 -2.365 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.799 2.072 -4.012 1.00 0.00 H new ATOM 159 N LYS A 14 -3.188 -1.290 -3.970 1.00 0.00 N ATOM 160 CA LYS A 14 -1.824 -1.587 -3.548 1.00 0.00 C ATOM 161 C LYS A 14 -0.844 -0.568 -4.122 1.00 0.00 C ATOM 162 O LYS A 14 -0.921 -0.212 -5.298 1.00 0.00 O ATOM 163 CB LYS A 14 -1.427 -2.997 -3.990 1.00 0.00 C ATOM 164 CG LYS A 14 -0.072 -3.439 -3.467 1.00 0.00 C ATOM 165 CD LYS A 14 -0.193 -4.136 -2.122 1.00 0.00 C ATOM 166 CE LYS A 14 1.045 -4.963 -1.809 1.00 0.00 C ATOM 167 NZ LYS A 14 1.267 -6.033 -2.821 1.00 0.00 N ATOM 0 H LYS A 14 -3.318 -1.255 -4.981 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.786 -1.530 -2.460 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.186 -3.702 -3.651 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.418 -3.038 -5.079 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.394 -4.112 -4.186 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.582 -2.572 -3.371 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.343 -3.393 -1.338 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.072 -4.781 -2.123 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.918 -4.311 -1.772 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.941 -5.413 -0.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.828 -6.800 -2.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.350 -6.408 -3.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.778 -5.639 -3.636 1.00 0.00 H new ATOM 181 N CYS A 15 0.077 -0.104 -3.285 1.00 0.00 N ATOM 182 CA CYS A 15 1.074 0.872 -3.708 1.00 0.00 C ATOM 183 C CYS A 15 1.928 0.320 -4.845 1.00 0.00 C ATOM 184 O CYS A 15 2.469 -0.781 -4.749 1.00 0.00 O ATOM 185 CB CYS A 15 1.966 1.265 -2.529 1.00 0.00 C ATOM 186 SG CYS A 15 3.182 2.565 -2.918 1.00 0.00 S ATOM 0 H CYS A 15 0.154 -0.388 -2.308 1.00 0.00 H new ATOM 0 HA CYS A 15 0.549 1.757 -4.068 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.335 1.606 -1.708 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.496 0.380 -2.177 1.00 0.00 H new ATOM 0 HG CYS A 15 2.599 3.727 -2.889 1.00 0.00 H new ATOM 191 N GLU A 16 2.044 1.093 -5.920 1.00 0.00 N ATOM 192 CA GLU A 16 2.832 0.680 -7.076 1.00 0.00 C ATOM 193 C GLU A 16 4.250 1.238 -6.995 1.00 0.00 C ATOM 194 O GLU A 16 4.954 1.319 -8.001 1.00 0.00 O ATOM 195 CB GLU A 16 2.162 1.145 -8.371 1.00 0.00 C ATOM 196 CG GLU A 16 1.182 0.136 -8.945 1.00 0.00 C ATOM 197 CD GLU A 16 1.861 -0.911 -9.807 1.00 0.00 C ATOM 198 OE1 GLU A 16 2.123 -0.625 -10.993 1.00 0.00 O ATOM 199 OE2 GLU A 16 2.130 -2.017 -9.293 1.00 0.00 O ATOM 0 H GLU A 16 1.603 2.008 -6.015 1.00 0.00 H new ATOM 0 HA GLU A 16 2.888 -0.409 -7.075 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.638 2.082 -8.183 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.932 1.354 -9.114 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.654 -0.357 -8.129 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.433 0.660 -9.539 1.00 0.00 H new ATOM 206 N GLU A 17 4.661 1.622 -5.791 1.00 0.00 N ATOM 207 CA GLU A 17 5.993 2.175 -5.579 1.00 0.00 C ATOM 208 C GLU A 17 6.796 1.305 -4.615 1.00 0.00 C ATOM 209 O GLU A 17 7.989 1.077 -4.813 1.00 0.00 O ATOM 210 CB GLU A 17 5.898 3.602 -5.037 1.00 0.00 C ATOM 211 CG GLU A 17 5.295 4.589 -6.023 1.00 0.00 C ATOM 212 CD GLU A 17 6.097 4.695 -7.306 1.00 0.00 C ATOM 213 OE1 GLU A 17 7.322 4.920 -7.224 1.00 0.00 O ATOM 214 OE2 GLU A 17 5.497 4.552 -8.392 1.00 0.00 O ATOM 0 H GLU A 17 4.091 1.560 -4.948 1.00 0.00 H new ATOM 0 HA GLU A 17 6.507 2.193 -6.540 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.297 3.597 -4.128 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.895 3.943 -4.758 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.276 4.283 -6.260 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.233 5.572 -5.556 1.00 0.00 H new ATOM 221 N CYS A 18 6.131 0.823 -3.570 1.00 0.00 N ATOM 222 CA CYS A 18 6.780 -0.020 -2.573 1.00 0.00 C ATOM 223 C CYS A 18 5.949 -1.269 -2.293 1.00 0.00 C ATOM 224 O CYS A 18 6.490 -2.338 -2.015 1.00 0.00 O ATOM 225 CB CYS A 18 6.999 0.762 -1.277 1.00 0.00 C ATOM 226 SG CYS A 18 5.471 1.091 -0.341 1.00 0.00 S ATOM 0 H CYS A 18 5.143 1.002 -3.392 1.00 0.00 H new ATOM 0 HA CYS A 18 7.747 -0.330 -2.969 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.689 0.206 -0.642 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.479 1.712 -1.515 1.00 0.00 H new ATOM 0 HG CYS A 18 4.574 1.594 -1.137 1.00 0.00 H new ATOM 231 N GLY A 19 4.630 -1.124 -2.368 1.00 0.00 N ATOM 232 CA GLY A 19 3.745 -2.248 -2.120 1.00 0.00 C ATOM 233 C GLY A 19 3.419 -2.416 -0.649 1.00 0.00 C ATOM 234 O GLY A 19 3.913 -3.336 0.002 1.00 0.00 O ATOM 0 H GLY A 19 4.158 -0.249 -2.596 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.820 -2.109 -2.680 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.209 -3.161 -2.493 1.00 0.00 H new ATOM 238 N LYS A 20 2.588 -1.523 -0.123 1.00 0.00 N ATOM 239 CA LYS A 20 2.196 -1.575 1.280 1.00 0.00 C ATOM 240 C LYS A 20 0.772 -2.101 1.429 1.00 0.00 C ATOM 241 O LYS A 20 0.474 -2.860 2.350 1.00 0.00 O ATOM 242 CB LYS A 20 2.308 -0.187 1.914 1.00 0.00 C ATOM 243 CG LYS A 20 2.092 -0.185 3.417 1.00 0.00 C ATOM 244 CD LYS A 20 2.690 1.053 4.065 1.00 0.00 C ATOM 245 CE LYS A 20 4.157 0.849 4.409 1.00 0.00 C ATOM 246 NZ LYS A 20 4.750 2.055 5.050 1.00 0.00 N ATOM 0 H LYS A 20 2.173 -0.754 -0.648 1.00 0.00 H new ATOM 0 HA LYS A 20 2.872 -2.258 1.795 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.294 0.224 1.697 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.577 0.475 1.450 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.024 -0.230 3.632 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.542 -1.078 3.851 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.588 1.903 3.390 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.133 1.296 4.970 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.257 -0.005 5.079 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.713 0.610 3.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.751 1.875 5.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.678 2.864 4.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.237 2.269 5.929 1.00 0.00 H new ATOM 260 N GLY A 21 -0.103 -1.693 0.515 1.00 0.00 N ATOM 261 CA GLY A 21 -1.485 -2.134 0.562 1.00 0.00 C ATOM 262 C GLY A 21 -2.362 -1.207 1.381 1.00 0.00 C ATOM 263 O GLY A 21 -2.017 -0.850 2.508 1.00 0.00 O ATOM 0 H GLY A 21 0.120 -1.065 -0.257 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.877 -2.198 -0.453 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.529 -3.138 0.984 1.00 0.00 H new ATOM 267 N PHE A 22 -3.498 -0.816 0.814 1.00 0.00 N ATOM 268 CA PHE A 22 -4.426 0.077 1.498 1.00 0.00 C ATOM 269 C PHE A 22 -5.872 -0.300 1.189 1.00 0.00 C ATOM 270 O PHE A 22 -6.157 -0.922 0.165 1.00 0.00 O ATOM 271 CB PHE A 22 -4.167 1.528 1.087 1.00 0.00 C ATOM 272 CG PHE A 22 -2.763 1.987 1.359 1.00 0.00 C ATOM 273 CD1 PHE A 22 -1.721 1.600 0.532 1.00 0.00 C ATOM 274 CD2 PHE A 22 -2.485 2.805 2.442 1.00 0.00 C ATOM 275 CE1 PHE A 22 -0.427 2.020 0.780 1.00 0.00 C ATOM 276 CE2 PHE A 22 -1.194 3.229 2.695 1.00 0.00 C ATOM 277 CZ PHE A 22 -0.164 2.835 1.863 1.00 0.00 C ATOM 0 H PHE A 22 -3.798 -1.103 -0.117 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.264 -0.024 2.571 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.377 1.639 0.023 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.862 2.177 1.619 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.922 0.963 -0.316 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.286 3.115 3.096 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.376 1.711 0.128 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.991 3.867 3.542 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.846 3.164 2.059 1.00 0.00 H new ATOM 287 N ILE A 23 -6.779 0.080 2.082 1.00 0.00 N ATOM 288 CA ILE A 23 -8.195 -0.218 1.905 1.00 0.00 C ATOM 289 C ILE A 23 -8.877 0.842 1.047 1.00 0.00 C ATOM 290 O ILE A 23 -9.478 0.531 0.018 1.00 0.00 O ATOM 291 CB ILE A 23 -8.924 -0.314 3.258 1.00 0.00 C ATOM 292 CG1 ILE A 23 -8.329 -1.443 4.103 1.00 0.00 C ATOM 293 CG2 ILE A 23 -10.414 -0.534 3.044 1.00 0.00 C ATOM 294 CD1 ILE A 23 -8.657 -1.333 5.576 1.00 0.00 C ATOM 0 H ILE A 23 -6.559 0.594 2.935 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.253 -1.183 1.401 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.790 0.626 3.794 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.696 -2.399 3.728 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.246 -1.446 3.979 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -10.915 -0.600 4.010 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.827 0.300 2.477 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -10.569 -1.461 2.491 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.203 -2.166 6.113 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.266 -0.393 5.967 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.738 -1.360 5.711 1.00 0.00 H new ATOM 306 N CYS A 24 -8.779 2.095 1.477 1.00 0.00 N ATOM 307 CA CYS A 24 -9.385 3.204 0.748 1.00 0.00 C ATOM 308 C CYS A 24 -8.475 3.675 -0.381 1.00 0.00 C ATOM 309 O CYS A 24 -7.258 3.499 -0.325 1.00 0.00 O ATOM 310 CB CYS A 24 -9.683 4.365 1.698 1.00 0.00 C ATOM 311 SG CYS A 24 -11.147 4.118 2.730 1.00 0.00 S ATOM 0 H CYS A 24 -8.286 2.369 2.327 1.00 0.00 H new ATOM 0 HA CYS A 24 -10.320 2.852 0.313 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.819 4.523 2.344 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -9.814 5.275 1.112 1.00 0.00 H new ATOM 0 HG CYS A 24 -11.314 5.152 3.500 1.00 0.00 H new ATOM 317 N ARG A 25 -9.073 4.273 -1.406 1.00 0.00 N ATOM 318 CA ARG A 25 -8.316 4.767 -2.550 1.00 0.00 C ATOM 319 C ARG A 25 -7.535 6.026 -2.183 1.00 0.00 C ATOM 320 O ARG A 25 -6.416 6.233 -2.652 1.00 0.00 O ATOM 321 CB ARG A 25 -9.255 5.060 -3.721 1.00 0.00 C ATOM 322 CG ARG A 25 -8.535 5.246 -5.047 1.00 0.00 C ATOM 323 CD ARG A 25 -9.510 5.561 -6.171 1.00 0.00 C ATOM 324 NE ARG A 25 -8.886 6.345 -7.233 1.00 0.00 N ATOM 325 CZ ARG A 25 -9.554 6.848 -8.265 1.00 0.00 C ATOM 326 NH1 ARG A 25 -10.860 6.651 -8.373 1.00 0.00 N ATOM 327 NH2 ARG A 25 -8.915 7.551 -9.192 1.00 0.00 N ATOM 0 H ARG A 25 -10.079 4.427 -1.468 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.607 3.994 -2.846 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.969 4.242 -3.817 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.829 5.960 -3.499 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.808 6.053 -4.957 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.978 4.341 -5.290 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.897 4.631 -6.587 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.362 6.109 -5.769 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.882 6.516 -7.179 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.355 6.112 -7.662 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.370 7.039 -9.167 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.910 7.705 -9.112 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.429 7.937 -9.984 1.00 0.00 H new ATOM 341 N ARG A 26 -8.134 6.863 -1.341 1.00 0.00 N ATOM 342 CA ARG A 26 -7.496 8.101 -0.913 1.00 0.00 C ATOM 343 C ARG A 26 -6.236 7.812 -0.101 1.00 0.00 C ATOM 344 O ARG A 26 -5.229 8.507 -0.230 1.00 0.00 O ATOM 345 CB ARG A 26 -8.469 8.941 -0.083 1.00 0.00 C ATOM 346 CG ARG A 26 -8.980 8.229 1.159 1.00 0.00 C ATOM 347 CD ARG A 26 -10.132 8.987 1.801 1.00 0.00 C ATOM 348 NE ARG A 26 -10.865 8.162 2.757 1.00 0.00 N ATOM 349 CZ ARG A 26 -12.001 8.539 3.333 1.00 0.00 C ATOM 350 NH1 ARG A 26 -12.531 9.721 3.052 1.00 0.00 N ATOM 351 NH2 ARG A 26 -12.610 7.732 4.193 1.00 0.00 N ATOM 0 H ARG A 26 -9.060 6.706 -0.943 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.212 8.661 -1.804 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.975 9.865 0.216 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -9.318 9.221 -0.707 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.307 7.223 0.895 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.168 8.121 1.878 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -9.746 9.872 2.307 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -10.814 9.335 1.025 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.484 7.246 2.996 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -12.066 10.344 2.392 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -13.403 10.007 3.496 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.206 6.822 4.412 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.482 8.022 4.635 1.00 0.00 H new ATOM 365 N ASP A 27 -6.302 6.781 0.735 1.00 0.00 N ATOM 366 CA ASP A 27 -5.168 6.399 1.568 1.00 0.00 C ATOM 367 C ASP A 27 -3.961 6.036 0.708 1.00 0.00 C ATOM 368 O ASP A 27 -2.819 6.333 1.064 1.00 0.00 O ATOM 369 CB ASP A 27 -5.542 5.220 2.467 1.00 0.00 C ATOM 370 CG ASP A 27 -6.199 5.664 3.760 1.00 0.00 C ATOM 371 OD1 ASP A 27 -6.781 6.769 3.781 1.00 0.00 O ATOM 372 OD2 ASP A 27 -6.131 4.906 4.749 1.00 0.00 O ATOM 0 H ASP A 27 -7.129 6.195 0.853 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.904 7.252 2.193 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.218 4.556 1.928 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.646 4.644 2.697 1.00 0.00 H new ATOM 377 N LEU A 28 -4.220 5.391 -0.424 1.00 0.00 N ATOM 378 CA LEU A 28 -3.155 4.985 -1.335 1.00 0.00 C ATOM 379 C LEU A 28 -2.315 6.186 -1.759 1.00 0.00 C ATOM 380 O LEU A 28 -1.093 6.186 -1.607 1.00 0.00 O ATOM 381 CB LEU A 28 -3.745 4.300 -2.568 1.00 0.00 C ATOM 382 CG LEU A 28 -2.805 4.143 -3.763 1.00 0.00 C ATOM 383 CD1 LEU A 28 -1.565 3.356 -3.368 1.00 0.00 C ATOM 384 CD2 LEU A 28 -3.522 3.465 -4.921 1.00 0.00 C ATOM 0 H LEU A 28 -5.158 5.138 -0.733 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.510 4.280 -0.810 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.097 3.311 -2.276 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.619 4.867 -2.890 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.492 5.136 -4.087 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.908 3.255 -4.232 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.039 3.882 -2.571 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.858 2.367 -3.017 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.837 3.362 -5.763 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.865 2.478 -4.609 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.378 4.068 -5.222 1.00 0.00 H new ATOM 396 N TYR A 29 -2.978 7.207 -2.290 1.00 0.00 N ATOM 397 CA TYR A 29 -2.293 8.414 -2.736 1.00 0.00 C ATOM 398 C TYR A 29 -1.653 9.144 -1.560 1.00 0.00 C ATOM 399 O TYR A 29 -0.543 9.666 -1.666 1.00 0.00 O ATOM 400 CB TYR A 29 -3.271 9.343 -3.457 1.00 0.00 C ATOM 401 CG TYR A 29 -3.561 8.930 -4.882 1.00 0.00 C ATOM 402 CD1 TYR A 29 -2.530 8.621 -5.761 1.00 0.00 C ATOM 403 CD2 TYR A 29 -4.866 8.847 -5.350 1.00 0.00 C ATOM 404 CE1 TYR A 29 -2.790 8.243 -7.064 1.00 0.00 C ATOM 405 CE2 TYR A 29 -5.137 8.469 -6.651 1.00 0.00 C ATOM 406 CZ TYR A 29 -4.095 8.168 -7.504 1.00 0.00 C ATOM 407 OH TYR A 29 -4.359 7.791 -8.801 1.00 0.00 O ATOM 0 H TYR A 29 -3.989 7.223 -2.422 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.505 8.119 -3.428 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.207 9.375 -2.899 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.865 10.355 -3.456 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.507 8.677 -5.419 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.684 9.082 -4.685 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.976 8.008 -7.734 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -6.158 8.409 -6.998 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.328 7.787 -8.950 1.00 0.00 H new ATOM 417 N THR A 30 -2.361 9.176 -0.435 1.00 0.00 N ATOM 418 CA THR A 30 -1.865 9.842 0.763 1.00 0.00 C ATOM 419 C THR A 30 -0.531 9.252 1.206 1.00 0.00 C ATOM 420 O THR A 30 0.332 9.962 1.723 1.00 0.00 O ATOM 421 CB THR A 30 -2.872 9.735 1.923 1.00 0.00 C ATOM 422 OG1 THR A 30 -4.146 10.246 1.515 1.00 0.00 O ATOM 423 CG2 THR A 30 -2.379 10.502 3.140 1.00 0.00 C ATOM 0 H THR A 30 -3.281 8.748 -0.329 1.00 0.00 H new ATOM 0 HA THR A 30 -1.728 10.893 0.508 1.00 0.00 H new ATOM 0 HB THR A 30 -2.972 8.683 2.192 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.632 9.554 1.020 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.107 10.412 3.946 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.423 10.092 3.466 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.253 11.553 2.881 1.00 0.00 H new ATOM 431 N HIS A 31 -0.368 7.948 1.002 1.00 0.00 N ATOM 432 CA HIS A 31 0.863 7.263 1.380 1.00 0.00 C ATOM 433 C HIS A 31 2.047 7.790 0.576 1.00 0.00 C ATOM 434 O HIS A 31 3.168 7.865 1.079 1.00 0.00 O ATOM 435 CB HIS A 31 0.718 5.756 1.169 1.00 0.00 C ATOM 436 CG HIS A 31 2.027 5.039 1.049 1.00 0.00 C ATOM 437 ND1 HIS A 31 3.010 5.102 2.014 1.00 0.00 N ATOM 438 CD2 HIS A 31 2.513 4.239 0.071 1.00 0.00 C ATOM 439 CE1 HIS A 31 4.045 4.373 1.634 1.00 0.00 C ATOM 440 NE2 HIS A 31 3.768 3.839 0.458 1.00 0.00 N ATOM 0 H HIS A 31 -1.073 7.345 0.577 1.00 0.00 H new ATOM 0 HA HIS A 31 1.049 7.458 2.436 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.157 5.333 2.002 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.132 5.579 0.267 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.007 3.966 -0.844 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.961 4.237 2.190 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.386 3.228 -0.076 1.00 0.00 H new ATOM 448 N HIS A 32 1.791 8.153 -0.677 1.00 0.00 N ATOM 449 CA HIS A 32 2.837 8.673 -1.551 1.00 0.00 C ATOM 450 C HIS A 32 3.483 9.916 -0.946 1.00 0.00 C ATOM 451 O HIS A 32 4.620 10.255 -1.270 1.00 0.00 O ATOM 452 CB HIS A 32 2.261 9.003 -2.929 1.00 0.00 C ATOM 453 CG HIS A 32 3.300 9.101 -4.004 1.00 0.00 C ATOM 454 ND1 HIS A 32 4.409 8.360 -4.233 1.00 0.00 N flip ATOM 455 CD2 HIS A 32 3.264 10.053 -5.001 1.00 0.00 C flip ATOM 456 CE1 HIS A 32 5.016 8.872 -5.354 1.00 0.00 C flip ATOM 457 NE2 HIS A 32 4.305 9.892 -5.798 1.00 0.00 N flip ATOM 0 H HIS A 32 0.869 8.097 -1.110 1.00 0.00 H new ATOM 0 HA HIS A 32 3.602 7.904 -1.659 1.00 0.00 H new ATOM 0 HB2 HIS A 32 1.536 8.237 -3.204 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.720 9.947 -2.871 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.504 10.812 -5.113 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.927 8.500 -5.800 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.523 10.459 -6.617 1.00 0.00 H new ATOM 465 N MET A 33 2.749 10.589 -0.066 1.00 0.00 N ATOM 466 CA MET A 33 3.252 11.794 0.584 1.00 0.00 C ATOM 467 C MET A 33 4.669 11.579 1.105 1.00 0.00 C ATOM 468 O MET A 33 5.543 12.427 0.924 1.00 0.00 O ATOM 469 CB MET A 33 2.329 12.201 1.734 1.00 0.00 C ATOM 470 CG MET A 33 1.050 12.882 1.275 1.00 0.00 C ATOM 471 SD MET A 33 1.364 14.370 0.306 1.00 0.00 S ATOM 472 CE MET A 33 -0.307 14.940 0.009 1.00 0.00 C ATOM 0 H MET A 33 1.805 10.321 0.213 1.00 0.00 H new ATOM 0 HA MET A 33 3.274 12.594 -0.156 1.00 0.00 H new ATOM 0 HB2 MET A 33 2.071 11.314 2.313 1.00 0.00 H new ATOM 0 HB3 MET A 33 2.869 12.872 2.402 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.464 12.182 0.679 1.00 0.00 H new ATOM 0 HG3 MET A 33 0.448 13.141 2.146 1.00 0.00 H new ATOM 0 HE1 MET A 33 -0.279 15.856 -0.581 1.00 0.00 H new ATOM 0 HE2 MET A 33 -0.861 14.175 -0.535 1.00 0.00 H new ATOM 0 HE3 MET A 33 -0.799 15.136 0.962 1.00 0.00 H new ATOM 482 N VAL A 34 4.890 10.440 1.755 1.00 0.00 N ATOM 483 CA VAL A 34 6.202 10.114 2.301 1.00 0.00 C ATOM 484 C VAL A 34 7.174 9.715 1.197 1.00 0.00 C ATOM 485 O VAL A 34 8.375 9.973 1.289 1.00 0.00 O ATOM 486 CB VAL A 34 6.112 8.971 3.330 1.00 0.00 C ATOM 487 CG1 VAL A 34 4.907 9.161 4.237 1.00 0.00 C ATOM 488 CG2 VAL A 34 6.052 7.624 2.624 1.00 0.00 C ATOM 0 H VAL A 34 4.177 9.728 1.916 1.00 0.00 H new ATOM 0 HA VAL A 34 6.571 11.012 2.797 1.00 0.00 H new ATOM 0 HB VAL A 34 7.008 8.992 3.950 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.861 8.344 4.957 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.998 10.108 4.769 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.997 9.168 3.637 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.989 6.827 3.365 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.174 7.590 1.979 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.950 7.489 2.022 1.00 0.00 H new ATOM 498 N HIS A 35 6.647 9.085 0.152 1.00 0.00 N ATOM 499 CA HIS A 35 7.469 8.650 -0.972 1.00 0.00 C ATOM 500 C HIS A 35 8.111 9.846 -1.669 1.00 0.00 C ATOM 501 O HIS A 35 9.246 9.768 -2.141 1.00 0.00 O ATOM 502 CB HIS A 35 6.626 7.856 -1.970 1.00 0.00 C ATOM 503 CG HIS A 35 6.592 6.385 -1.688 1.00 0.00 C ATOM 504 ND1 HIS A 35 7.676 5.688 -1.196 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.597 5.479 -1.830 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.349 4.417 -1.050 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.092 4.263 -1.427 1.00 0.00 N ATOM 0 H HIS A 35 5.655 8.864 0.060 1.00 0.00 H new ATOM 0 HA HIS A 35 8.261 8.008 -0.585 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.607 8.243 -1.961 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.019 8.016 -2.974 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.599 5.676 -2.193 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.999 3.636 -0.684 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.574 3.384 -1.420 1.00 0.00 H new ATOM 515 N THR A 36 7.378 10.953 -1.732 1.00 0.00 N ATOM 516 CA THR A 36 7.875 12.164 -2.373 1.00 0.00 C ATOM 517 C THR A 36 8.378 13.166 -1.340 1.00 0.00 C ATOM 518 O THR A 36 9.105 14.101 -1.671 1.00 0.00 O ATOM 519 CB THR A 36 6.785 12.833 -3.231 1.00 0.00 C ATOM 520 OG1 THR A 36 7.322 13.981 -3.898 1.00 0.00 O ATOM 521 CG2 THR A 36 5.599 13.247 -2.374 1.00 0.00 C ATOM 0 H THR A 36 6.437 11.036 -1.347 1.00 0.00 H new ATOM 0 HA THR A 36 8.702 11.864 -3.017 1.00 0.00 H new ATOM 0 HB THR A 36 6.443 12.110 -3.971 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.087 14.326 -3.391 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.843 13.717 -3.002 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.174 12.367 -1.891 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.929 13.954 -1.613 1.00 0.00 H new