USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 213 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 180:sc= -3.58 USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= -1.08 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.46 K(o=-10,f=-13!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -2.23 F(o=-12,f=-10) 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 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.336 K(o=-0.34,f=-2.4!) USER MOD Single : A 29 THR OG1 : rot -155:sc= -2.81! USER MOD Single : A 30 THR OG1 : rot 89:sc= 1.2 USER MOD Single : A 32 GLN : amide:sc= -2.71 K(o=-2.7,f=-4.9!) USER MOD Single : A 36 THR OG1 : rot -30:sc= 0.621 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.674 3.654 -9.810 1.00 0.00 N ATOM 118 CA LYS A 11 -6.313 3.414 -9.345 1.00 0.00 C ATOM 119 C LYS A 11 -5.819 4.572 -8.484 1.00 0.00 C ATOM 120 O LYS A 11 -4.748 5.134 -8.713 1.00 0.00 O ATOM 121 CB LYS A 11 -5.373 3.212 -10.536 1.00 0.00 C ATOM 122 CG LYS A 11 -5.872 2.185 -11.537 1.00 0.00 C ATOM 123 CD LYS A 11 -4.721 1.487 -12.241 1.00 0.00 C ATOM 124 CE LYS A 11 -5.196 0.733 -13.474 1.00 0.00 C ATOM 125 NZ LYS A 11 -4.056 0.218 -14.282 1.00 0.00 N ATOM 0 HA LYS A 11 -6.318 2.510 -8.737 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.235 4.166 -11.045 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.395 2.903 -10.168 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.488 1.446 -11.025 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.508 2.674 -12.275 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.970 2.223 -12.530 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.239 0.793 -11.552 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.830 -0.099 -13.169 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.809 1.392 -14.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.421 -0.290 -15.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.464 1.014 -14.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.485 -0.431 -13.703 1.00 0.00 H new ATOM 139 N PRO A 12 -6.616 4.939 -7.470 1.00 0.00 N ATOM 140 CA PRO A 12 -6.279 6.032 -6.553 1.00 0.00 C ATOM 141 C PRO A 12 -5.110 5.682 -5.638 1.00 0.00 C ATOM 142 O PRO A 12 -4.337 6.555 -5.242 1.00 0.00 O ATOM 143 CB PRO A 12 -7.560 6.219 -5.737 1.00 0.00 C ATOM 144 CG PRO A 12 -8.240 4.894 -5.792 1.00 0.00 C ATOM 145 CD PRO A 12 -7.907 4.313 -7.138 1.00 0.00 C ATOM 0 HA PRO A 12 -5.963 6.928 -7.087 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.337 6.507 -4.710 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.187 7.004 -6.159 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.892 4.243 -4.989 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.318 5.003 -5.670 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.828 3.227 -7.098 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.671 4.551 -7.878 1.00 0.00 H new ATOM 153 N TYR A 13 -4.987 4.402 -5.307 1.00 0.00 N ATOM 154 CA TYR A 13 -3.913 3.938 -4.437 1.00 0.00 C ATOM 155 C TYR A 13 -2.583 3.904 -5.183 1.00 0.00 C ATOM 156 O TYR A 13 -2.408 3.138 -6.131 1.00 0.00 O ATOM 157 CB TYR A 13 -4.238 2.547 -3.889 1.00 0.00 C ATOM 158 CG TYR A 13 -5.257 2.560 -2.772 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.227 3.552 -2.701 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.250 1.580 -1.787 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.160 3.568 -1.682 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.180 1.587 -0.765 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.133 2.583 -0.717 1.00 0.00 C ATOM 164 OH TYR A 13 -8.060 2.595 0.300 1.00 0.00 O ATOM 0 H TYR A 13 -5.617 3.667 -5.628 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.825 4.638 -3.606 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.610 1.923 -4.702 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.320 2.085 -3.527 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.252 4.324 -3.456 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.505 0.799 -1.821 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.906 4.348 -1.641 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.161 0.817 -0.008 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.903 1.832 0.895 1.00 0.00 H new ATOM 174 N LYS A 14 -1.647 4.741 -4.748 1.00 0.00 N ATOM 175 CA LYS A 14 -0.331 4.808 -5.372 1.00 0.00 C ATOM 176 C LYS A 14 0.743 4.259 -4.437 1.00 0.00 C ATOM 177 O LYS A 14 0.834 4.661 -3.276 1.00 0.00 O ATOM 178 CB LYS A 14 0.002 6.252 -5.755 1.00 0.00 C ATOM 179 CG LYS A 14 1.472 6.476 -6.066 1.00 0.00 C ATOM 180 CD LYS A 14 1.696 7.801 -6.774 1.00 0.00 C ATOM 181 CE LYS A 14 3.170 8.176 -6.801 1.00 0.00 C ATOM 182 NZ LYS A 14 3.369 9.624 -7.090 1.00 0.00 N ATOM 0 H LYS A 14 -1.776 5.383 -3.965 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.352 4.195 -6.273 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.592 6.534 -6.624 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.293 6.912 -4.940 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.048 6.455 -5.141 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.841 5.662 -6.690 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.317 7.739 -7.794 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.129 8.584 -6.271 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.625 7.931 -5.841 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.682 7.581 -7.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.386 9.839 -7.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.958 9.853 -8.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.902 10.192 -6.355 1.00 0.00 H new ATOM 196 N CYS A 15 1.555 3.341 -4.950 1.00 0.00 N ATOM 197 CA CYS A 15 2.623 2.738 -4.163 1.00 0.00 C ATOM 198 C CYS A 15 3.714 3.759 -3.853 1.00 0.00 C ATOM 199 O CYS A 15 4.481 4.149 -4.733 1.00 0.00 O ATOM 200 CB CYS A 15 3.223 1.544 -4.908 1.00 0.00 C ATOM 201 SG CYS A 15 4.449 0.605 -3.943 1.00 0.00 S ATOM 0 H CYS A 15 1.493 2.998 -5.909 1.00 0.00 H new ATOM 0 HA CYS A 15 2.195 2.393 -3.222 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.417 0.872 -5.204 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.693 1.900 -5.824 1.00 0.00 H new ATOM 0 HG CYS A 15 4.897 -0.385 -4.657 1.00 0.00 H new ATOM 206 N TYR A 16 3.776 4.187 -2.597 1.00 0.00 N ATOM 207 CA TYR A 16 4.771 5.164 -2.171 1.00 0.00 C ATOM 208 C TYR A 16 6.174 4.568 -2.218 1.00 0.00 C ATOM 209 O TYR A 16 7.167 5.281 -2.077 1.00 0.00 O ATOM 210 CB TYR A 16 4.460 5.656 -0.756 1.00 0.00 C ATOM 211 CG TYR A 16 3.009 6.026 -0.549 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.311 6.745 -1.512 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.336 5.659 0.610 1.00 0.00 C ATOM 214 CE1 TYR A 16 0.985 7.086 -1.327 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.010 5.995 0.802 1.00 0.00 C ATOM 216 CZ TYR A 16 0.339 6.709 -0.168 1.00 0.00 C ATOM 217 OH TYR A 16 -0.982 7.046 0.021 1.00 0.00 O ATOM 0 H TYR A 16 3.149 3.873 -1.856 1.00 0.00 H new ATOM 0 HA TYR A 16 4.732 6.009 -2.859 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.734 4.879 -0.042 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.082 6.524 -0.537 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.814 7.042 -2.420 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.858 5.102 1.373 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.457 7.645 -2.086 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.501 5.700 1.708 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.286 6.704 0.888 1.00 0.00 H new ATOM 227 N GLU A 17 6.247 3.256 -2.417 1.00 0.00 N ATOM 228 CA GLU A 17 7.528 2.563 -2.482 1.00 0.00 C ATOM 229 C GLU A 17 8.215 2.814 -3.822 1.00 0.00 C ATOM 230 O GLU A 17 9.384 3.197 -3.871 1.00 0.00 O ATOM 231 CB GLU A 17 7.333 1.060 -2.270 1.00 0.00 C ATOM 232 CG GLU A 17 6.395 0.725 -1.122 1.00 0.00 C ATOM 233 CD GLU A 17 6.676 -0.638 -0.519 1.00 0.00 C ATOM 234 OE1 GLU A 17 6.083 -1.629 -0.993 1.00 0.00 O ATOM 235 OE2 GLU A 17 7.487 -0.712 0.427 1.00 0.00 O ATOM 0 H GLU A 17 5.434 2.652 -2.536 1.00 0.00 H new ATOM 0 HA GLU A 17 8.164 2.954 -1.688 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.943 0.620 -3.188 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.303 0.599 -2.082 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.487 1.487 -0.348 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.365 0.756 -1.478 1.00 0.00 H new ATOM 242 N CYS A 18 7.480 2.594 -4.906 1.00 0.00 N ATOM 243 CA CYS A 18 8.016 2.794 -6.247 1.00 0.00 C ATOM 244 C CYS A 18 7.249 3.891 -6.981 1.00 0.00 C ATOM 245 O CYS A 18 7.831 4.674 -7.732 1.00 0.00 O ATOM 246 CB CYS A 18 7.951 1.491 -7.045 1.00 0.00 C ATOM 247 SG CYS A 18 6.258 0.922 -7.405 1.00 0.00 S ATOM 0 H CYS A 18 6.511 2.277 -4.882 1.00 0.00 H new ATOM 0 HA CYS A 18 9.057 3.103 -6.153 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.485 1.627 -7.986 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.474 0.712 -6.491 1.00 0.00 H new ATOM 0 HG CYS A 18 5.585 0.834 -6.296 1.00 0.00 H new ATOM 252 N GLY A 19 5.939 3.942 -6.758 1.00 0.00 N ATOM 253 CA GLY A 19 5.115 4.946 -7.404 1.00 0.00 C ATOM 254 C GLY A 19 4.033 4.335 -8.273 1.00 0.00 C ATOM 255 O GLY A 19 3.401 5.029 -9.071 1.00 0.00 O ATOM 0 H GLY A 19 5.434 3.306 -6.141 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.654 5.577 -6.644 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.746 5.592 -8.015 1.00 0.00 H new ATOM 259 N LYS A 20 3.817 3.033 -8.119 1.00 0.00 N ATOM 260 CA LYS A 20 2.805 2.328 -8.896 1.00 0.00 C ATOM 261 C LYS A 20 1.403 2.791 -8.510 1.00 0.00 C ATOM 262 O LYS A 20 1.242 3.693 -7.689 1.00 0.00 O ATOM 263 CB LYS A 20 2.930 0.818 -8.684 1.00 0.00 C ATOM 264 CG LYS A 20 3.969 0.163 -9.579 1.00 0.00 C ATOM 265 CD LYS A 20 3.434 -0.062 -10.983 1.00 0.00 C ATOM 266 CE LYS A 20 4.180 -1.181 -11.692 1.00 0.00 C ATOM 267 NZ LYS A 20 5.432 -0.694 -12.333 1.00 0.00 N ATOM 0 H LYS A 20 4.330 2.444 -7.463 1.00 0.00 H new ATOM 0 HA LYS A 20 2.968 2.556 -9.949 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.187 0.626 -7.642 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.961 0.352 -8.865 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.859 0.791 -9.624 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.273 -0.791 -9.147 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.373 -0.305 -10.934 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.524 0.859 -11.559 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.421 -1.967 -10.976 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.534 -1.626 -12.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.911 -1.487 -12.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.201 0.038 -13.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.060 -0.293 -11.608 1.00 0.00 H new ATOM 281 N ALA A 21 0.393 2.167 -9.107 1.00 0.00 N ATOM 282 CA ALA A 21 -0.994 2.512 -8.823 1.00 0.00 C ATOM 283 C ALA A 21 -1.869 1.265 -8.762 1.00 0.00 C ATOM 284 O ALA A 21 -1.516 0.219 -9.307 1.00 0.00 O ATOM 285 CB ALA A 21 -1.522 3.479 -9.872 1.00 0.00 C ATOM 0 H ALA A 21 0.510 1.419 -9.791 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.030 2.996 -7.847 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.559 3.728 -9.648 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.920 4.388 -9.865 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.465 3.014 -10.856 1.00 0.00 H new ATOM 291 N PHE A 22 -3.012 1.383 -8.094 1.00 0.00 N ATOM 292 CA PHE A 22 -3.938 0.264 -7.960 1.00 0.00 C ATOM 293 C PHE A 22 -5.327 0.752 -7.560 1.00 0.00 C ATOM 294 O PHE A 22 -5.465 1.711 -6.801 1.00 0.00 O ATOM 295 CB PHE A 22 -3.417 -0.735 -6.924 1.00 0.00 C ATOM 296 CG PHE A 22 -1.983 -1.127 -7.137 1.00 0.00 C ATOM 297 CD1 PHE A 22 -0.957 -0.382 -6.579 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.662 -2.241 -7.895 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.364 -0.741 -6.772 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.343 -2.605 -8.092 1.00 0.00 C ATOM 301 CZ PHE A 22 0.671 -1.853 -7.531 1.00 0.00 C ATOM 0 H PHE A 22 -3.319 2.242 -7.637 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.012 -0.232 -8.928 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.523 -0.303 -5.929 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.038 -1.631 -6.950 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.192 0.490 -5.986 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.451 -2.832 -8.337 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.155 -0.153 -6.330 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.105 -3.477 -8.684 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.702 -2.134 -7.686 1.00 0.00 H new ATOM 311 N ARG A 23 -6.353 0.084 -8.077 1.00 0.00 N ATOM 312 CA ARG A 23 -7.732 0.450 -7.776 1.00 0.00 C ATOM 313 C ARG A 23 -8.032 0.264 -6.291 1.00 0.00 C ATOM 314 O ARG A 23 -8.411 1.210 -5.599 1.00 0.00 O ATOM 315 CB ARG A 23 -8.699 -0.390 -8.612 1.00 0.00 C ATOM 316 CG ARG A 23 -8.439 -0.311 -10.107 1.00 0.00 C ATOM 317 CD ARG A 23 -9.649 -0.765 -10.908 1.00 0.00 C ATOM 318 NE ARG A 23 -9.454 -0.584 -12.344 1.00 0.00 N ATOM 319 CZ ARG A 23 -10.119 -1.268 -13.268 1.00 0.00 C ATOM 320 NH1 ARG A 23 -11.019 -2.173 -12.908 1.00 0.00 N ATOM 321 NH2 ARG A 23 -9.886 -1.046 -14.556 1.00 0.00 N ATOM 0 H ARG A 23 -6.256 -0.713 -8.706 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.865 1.502 -8.027 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.631 -1.431 -8.295 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.719 -0.062 -8.411 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.185 0.713 -10.379 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.580 -0.931 -10.361 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.849 -1.816 -10.699 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.527 -0.204 -10.588 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.769 0.106 -12.654 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.202 -2.345 -11.919 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.528 -2.697 -13.620 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.196 -0.350 -14.837 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.397 -1.572 -15.265 1.00 0.00 H new ATOM 335 N THR A 24 -7.861 -0.962 -5.807 1.00 0.00 N ATOM 336 CA THR A 24 -8.115 -1.273 -4.406 1.00 0.00 C ATOM 337 C THR A 24 -6.813 -1.379 -3.622 1.00 0.00 C ATOM 338 O THR A 24 -5.734 -1.114 -4.153 1.00 0.00 O ATOM 339 CB THR A 24 -8.900 -2.591 -4.256 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.029 -3.707 -4.472 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.057 -2.646 -5.242 1.00 0.00 C ATOM 0 H THR A 24 -7.547 -1.756 -6.365 1.00 0.00 H new ATOM 0 HA THR A 24 -8.713 -0.455 -4.004 1.00 0.00 H new ATOM 0 HB THR A 24 -9.303 -2.636 -3.244 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.535 -4.541 -4.373 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.597 -3.585 -5.118 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.733 -1.812 -5.056 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.671 -2.581 -6.259 1.00 0.00 H new ATOM 349 N ARG A 25 -6.920 -1.768 -2.355 1.00 0.00 N ATOM 350 CA ARG A 25 -5.749 -1.908 -1.497 1.00 0.00 C ATOM 351 C ARG A 25 -5.059 -3.247 -1.734 1.00 0.00 C ATOM 352 O ARG A 25 -3.883 -3.296 -2.095 1.00 0.00 O ATOM 353 CB ARG A 25 -6.151 -1.782 -0.027 1.00 0.00 C ATOM 354 CG ARG A 25 -5.012 -1.343 0.880 1.00 0.00 C ATOM 355 CD ARG A 25 -3.866 -2.342 0.859 1.00 0.00 C ATOM 356 NE ARG A 25 -2.802 -1.974 1.788 1.00 0.00 N ATOM 357 CZ ARG A 25 -1.906 -1.024 1.541 1.00 0.00 C ATOM 358 NH1 ARG A 25 -1.947 -0.350 0.400 1.00 0.00 N ATOM 359 NH2 ARG A 25 -0.968 -0.746 2.437 1.00 0.00 N ATOM 0 H ARG A 25 -7.805 -1.992 -1.900 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.049 -1.110 -1.745 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.968 -1.066 0.057 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.532 -2.742 0.321 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.649 -0.365 0.563 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.380 -1.231 1.900 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.244 -3.332 1.114 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.460 -2.406 -0.150 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.743 -2.473 2.675 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.667 -0.560 -0.291 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.258 0.379 0.213 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.934 -1.262 3.316 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.281 -0.017 2.246 1.00 0.00 H new ATOM 373 N SER A 26 -5.797 -4.333 -1.528 1.00 0.00 N ATOM 374 CA SER A 26 -5.255 -5.674 -1.715 1.00 0.00 C ATOM 375 C SER A 26 -4.436 -5.754 -3.000 1.00 0.00 C ATOM 376 O SER A 26 -3.425 -6.452 -3.061 1.00 0.00 O ATOM 377 CB SER A 26 -6.386 -6.703 -1.753 1.00 0.00 C ATOM 378 OG SER A 26 -5.881 -8.021 -1.618 1.00 0.00 O ATOM 0 H SER A 26 -6.773 -4.311 -1.231 1.00 0.00 H new ATOM 0 HA SER A 26 -4.600 -5.896 -0.872 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.095 -6.498 -0.951 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.932 -6.614 -2.692 1.00 0.00 H new ATOM 0 HG SER A 26 -6.624 -8.660 -1.644 1.00 0.00 H new ATOM 384 N ASN A 27 -4.880 -5.033 -4.024 1.00 0.00 N ATOM 385 CA ASN A 27 -4.189 -5.022 -5.308 1.00 0.00 C ATOM 386 C ASN A 27 -2.872 -4.259 -5.211 1.00 0.00 C ATOM 387 O ASN A 27 -1.897 -4.592 -5.886 1.00 0.00 O ATOM 388 CB ASN A 27 -5.078 -4.393 -6.383 1.00 0.00 C ATOM 389 CG ASN A 27 -4.793 -4.948 -7.766 1.00 0.00 C ATOM 390 OD1 ASN A 27 -3.970 -4.410 -8.506 1.00 0.00 O ATOM 391 ND2 ASN A 27 -5.476 -6.031 -8.120 1.00 0.00 N ATOM 0 H ASN A 27 -5.715 -4.449 -3.990 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.971 -6.054 -5.584 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.125 -4.567 -6.133 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.927 -3.313 -6.389 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.328 -6.450 -9.038 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.149 -6.444 -7.474 1.00 0.00 H new ATOM 398 N LEU A 28 -2.850 -3.234 -4.366 1.00 0.00 N ATOM 399 CA LEU A 28 -1.652 -2.423 -4.179 1.00 0.00 C ATOM 400 C LEU A 28 -0.623 -3.159 -3.326 1.00 0.00 C ATOM 401 O LEU A 28 0.532 -3.315 -3.724 1.00 0.00 O ATOM 402 CB LEU A 28 -2.013 -1.088 -3.524 1.00 0.00 C ATOM 403 CG LEU A 28 -0.907 -0.421 -2.706 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.328 -0.193 -3.564 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.398 0.892 -2.115 1.00 0.00 C ATOM 0 H LEU A 28 -3.648 -2.945 -3.800 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.215 -2.234 -5.159 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.327 -0.396 -4.305 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.873 -1.246 -2.874 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.637 -1.086 -1.886 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.105 0.283 -2.965 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.693 -1.150 -3.938 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.073 0.452 -4.405 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.597 1.352 -1.536 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.697 1.564 -2.920 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.252 0.702 -1.465 1.00 0.00 H new ATOM 417 N THR A 29 -1.051 -3.612 -2.152 1.00 0.00 N ATOM 418 CA THR A 29 -0.168 -4.333 -1.244 1.00 0.00 C ATOM 419 C THR A 29 0.424 -5.567 -1.916 1.00 0.00 C ATOM 420 O THR A 29 1.630 -5.805 -1.850 1.00 0.00 O ATOM 421 CB THR A 29 -0.910 -4.766 0.035 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.174 -3.624 0.858 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.093 -5.783 0.817 1.00 0.00 C ATOM 0 H THR A 29 -2.004 -3.492 -1.808 1.00 0.00 H new ATOM 0 HA THR A 29 0.636 -3.648 -0.975 1.00 0.00 H new ATOM 0 HB THR A 29 -1.853 -5.229 -0.257 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.267 -3.908 1.791 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.637 -6.074 1.716 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.081 -6.663 0.198 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.863 -5.342 1.099 1.00 0.00 H new ATOM 431 N THR A 30 -0.433 -6.350 -2.564 1.00 0.00 N ATOM 432 CA THR A 30 0.006 -7.560 -3.248 1.00 0.00 C ATOM 433 C THR A 30 1.253 -7.298 -4.085 1.00 0.00 C ATOM 434 O THR A 30 2.056 -8.201 -4.321 1.00 0.00 O ATOM 435 CB THR A 30 -1.101 -8.123 -4.160 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.101 -8.776 -3.371 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.524 -9.103 -5.170 1.00 0.00 C ATOM 0 H THR A 30 -1.434 -6.168 -2.629 1.00 0.00 H new ATOM 0 HA THR A 30 0.238 -8.293 -2.475 1.00 0.00 H new ATOM 0 HB THR A 30 -1.552 -7.292 -4.702 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.783 -8.125 -3.103 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.324 -9.487 -5.803 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.215 -8.595 -5.789 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.049 -9.931 -4.643 1.00 0.00 H new ATOM 445 N HIS A 31 1.410 -6.055 -4.531 1.00 0.00 N ATOM 446 CA HIS A 31 2.561 -5.673 -5.341 1.00 0.00 C ATOM 447 C HIS A 31 3.685 -5.128 -4.465 1.00 0.00 C ATOM 448 O HIS A 31 4.863 -5.344 -4.745 1.00 0.00 O ATOM 449 CB HIS A 31 2.156 -4.628 -6.380 1.00 0.00 C ATOM 450 CG HIS A 31 3.262 -3.686 -6.745 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.149 -3.929 -7.772 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.621 -2.494 -6.214 1.00 0.00 C ATOM 453 CE1 HIS A 31 5.007 -2.928 -7.856 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.708 -2.044 -6.922 1.00 0.00 N ATOM 0 H HIS A 31 0.755 -5.296 -4.345 1.00 0.00 H new ATOM 0 HA HIS A 31 2.924 -6.563 -5.855 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.812 -5.137 -7.280 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.313 -4.054 -5.996 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.142 -1.991 -5.387 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.815 -2.847 -8.568 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.204 -1.169 -6.754 1.00 0.00 H new ATOM 462 N GLN A 32 3.311 -4.419 -3.404 1.00 0.00 N ATOM 463 CA GLN A 32 4.288 -3.842 -2.489 1.00 0.00 C ATOM 464 C GLN A 32 5.199 -4.921 -1.913 1.00 0.00 C ATOM 465 O GLN A 32 6.261 -4.625 -1.365 1.00 0.00 O ATOM 466 CB GLN A 32 3.579 -3.099 -1.355 1.00 0.00 C ATOM 467 CG GLN A 32 2.902 -1.813 -1.801 1.00 0.00 C ATOM 468 CD GLN A 32 2.871 -0.761 -0.710 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.880 -0.501 -0.054 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.710 -0.148 -0.510 1.00 0.00 N ATOM 0 H GLN A 32 2.339 -4.231 -3.158 1.00 0.00 H new ATOM 0 HA GLN A 32 4.901 -3.136 -3.050 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.833 -3.758 -0.911 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.304 -2.867 -0.575 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.425 -1.414 -2.670 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.882 -2.034 -2.116 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.899 -0.395 -1.077 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.630 0.570 0.210 1.00 0.00 H new ATOM 479 N VAL A 33 4.777 -6.175 -2.041 1.00 0.00 N ATOM 480 CA VAL A 33 5.555 -7.300 -1.535 1.00 0.00 C ATOM 481 C VAL A 33 6.979 -7.271 -2.078 1.00 0.00 C ATOM 482 O VAL A 33 7.925 -7.651 -1.387 1.00 0.00 O ATOM 483 CB VAL A 33 4.903 -8.645 -1.904 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.685 -9.801 -1.299 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.452 -8.676 -1.448 1.00 0.00 C ATOM 0 H VAL A 33 3.900 -6.438 -2.491 1.00 0.00 H new ATOM 0 HA VAL A 33 5.581 -7.204 -0.450 1.00 0.00 H new ATOM 0 HB VAL A 33 4.922 -8.753 -2.988 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.209 -10.743 -1.570 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.707 -9.787 -1.679 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.700 -9.702 -0.214 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.006 -9.634 -1.717 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.408 -8.546 -0.367 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.901 -7.871 -1.933 1.00 0.00 H new ATOM 495 N ILE A 34 7.124 -6.819 -3.319 1.00 0.00 N ATOM 496 CA ILE A 34 8.434 -6.740 -3.954 1.00 0.00 C ATOM 497 C ILE A 34 9.389 -5.874 -3.139 1.00 0.00 C ATOM 498 O ILE A 34 10.602 -6.081 -3.159 1.00 0.00 O ATOM 499 CB ILE A 34 8.333 -6.170 -5.382 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.915 -4.699 -5.339 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.348 -6.983 -6.208 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.649 -4.107 -6.705 1.00 0.00 C ATOM 0 H ILE A 34 6.351 -6.502 -3.904 1.00 0.00 H new ATOM 0 HA ILE A 34 8.823 -7.757 -4.004 1.00 0.00 H new ATOM 0 HB ILE A 34 9.313 -6.235 -5.854 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.017 -4.602 -4.729 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.698 -4.121 -4.848 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.288 -6.568 -7.214 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.686 -8.018 -6.262 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.364 -6.946 -5.741 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.357 -3.062 -6.598 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.552 -4.172 -7.312 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.845 -4.660 -7.191 1.00 0.00 H new ATOM 514 N HIS A 35 8.832 -4.903 -2.422 1.00 0.00 N ATOM 515 CA HIS A 35 9.634 -4.006 -1.598 1.00 0.00 C ATOM 516 C HIS A 35 9.793 -4.562 -0.186 1.00 0.00 C ATOM 517 O HIS A 35 10.641 -4.105 0.582 1.00 0.00 O ATOM 518 CB HIS A 35 8.992 -2.619 -1.542 1.00 0.00 C ATOM 519 CG HIS A 35 8.704 -2.039 -2.893 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.528 -1.784 -3.514 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.692 -1.648 -3.771 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.825 -1.250 -4.744 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.138 -1.178 -4.874 1.00 0.00 N flip ATOM 0 H HIS A 35 7.829 -4.717 -2.395 1.00 0.00 H new ATOM 0 HA HIS A 35 10.622 -3.923 -2.051 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.063 -2.680 -0.976 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.652 -1.943 -0.998 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.595 -1.956 -3.138 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.754 -1.715 -3.586 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.103 -0.939 -5.485 1.00 0.00 H new ATOM 531 N THR A 36 8.971 -5.551 0.152 1.00 0.00 N ATOM 532 CA THR A 36 9.019 -6.168 1.471 1.00 0.00 C ATOM 533 C THR A 36 9.925 -7.394 1.472 1.00 0.00 C ATOM 534 O THR A 36 9.633 -8.393 2.127 1.00 0.00 O ATOM 535 CB THR A 36 7.615 -6.581 1.949 1.00 0.00 C ATOM 536 OG1 THR A 36 7.149 -7.703 1.191 1.00 0.00 O ATOM 537 CG2 THR A 36 6.634 -5.427 1.810 1.00 0.00 C ATOM 0 H THR A 36 8.264 -5.942 -0.471 1.00 0.00 H new ATOM 0 HA THR A 36 9.422 -5.421 2.155 1.00 0.00 H new ATOM 0 HB THR A 36 7.681 -6.856 3.002 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.540 -7.676 0.293 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.649 -5.743 2.154 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.975 -4.585 2.412 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.573 -5.125 0.764 1.00 0.00 H new