USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=11 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= -4.02 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= -1.73 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -5.3! C(o=-14!,f=-18!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -3.05 F(o=-16!,f=-14) 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+ -168:sc= 0 (180deg=-0.0602) 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= -0.0605 K(o=-0.06,f=-1.9!) USER MOD Single : A 29 THR OG1 : rot -20:sc= -0.257 USER MOD Single : A 30 THR OG1 : rot 88:sc= 1.13 USER MOD Single : A 32 GLN : amide:sc= -3.59 K(o=-3.6,f=-6.9!) USER MOD Single : A 36 THR OG1 : rot -24:sc= 0.336 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.700 3.718 -9.747 1.00 0.00 N ATOM 118 CA LYS A 11 -6.350 3.420 -9.285 1.00 0.00 C ATOM 119 C LYS A 11 -5.785 4.580 -8.472 1.00 0.00 C ATOM 120 O LYS A 11 -4.687 5.073 -8.730 1.00 0.00 O ATOM 121 CB LYS A 11 -5.435 3.124 -10.476 1.00 0.00 C ATOM 122 CG LYS A 11 -5.962 2.032 -11.391 1.00 0.00 C ATOM 123 CD LYS A 11 -4.829 1.255 -12.041 1.00 0.00 C ATOM 124 CE LYS A 11 -5.355 0.104 -12.884 1.00 0.00 C ATOM 125 NZ LYS A 11 -4.371 -0.322 -13.917 1.00 0.00 N ATOM 0 HA LYS A 11 -6.398 2.540 -8.644 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.299 4.037 -11.055 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.452 2.833 -10.105 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.592 1.350 -10.820 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.591 2.475 -12.163 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.238 1.925 -12.666 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.163 0.868 -11.270 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.592 -0.741 -12.237 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.284 0.404 -13.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.767 -1.108 -14.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.164 0.477 -14.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.493 -0.633 -13.453 1.00 0.00 H new ATOM 139 N PRO A 12 -6.550 5.025 -7.464 1.00 0.00 N ATOM 140 CA PRO A 12 -6.144 6.131 -6.591 1.00 0.00 C ATOM 141 C PRO A 12 -4.987 5.751 -5.674 1.00 0.00 C ATOM 142 O PRO A 12 -4.165 6.594 -5.313 1.00 0.00 O ATOM 143 CB PRO A 12 -7.405 6.417 -5.771 1.00 0.00 C ATOM 144 CG PRO A 12 -8.156 5.131 -5.772 1.00 0.00 C ATOM 145 CD PRO A 12 -7.870 4.484 -7.099 1.00 0.00 C ATOM 0 HA PRO A 12 -5.785 6.989 -7.160 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.156 6.729 -4.757 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.993 7.220 -6.216 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.836 4.492 -4.949 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.225 5.303 -5.644 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.851 3.397 -7.020 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.627 4.737 -7.841 1.00 0.00 H new ATOM 153 N TYR A 13 -4.927 4.478 -5.301 1.00 0.00 N ATOM 154 CA TYR A 13 -3.871 3.987 -4.424 1.00 0.00 C ATOM 155 C TYR A 13 -2.542 3.902 -5.167 1.00 0.00 C ATOM 156 O TYR A 13 -2.365 3.067 -6.055 1.00 0.00 O ATOM 157 CB TYR A 13 -4.243 2.613 -3.862 1.00 0.00 C ATOM 158 CG TYR A 13 -5.265 2.671 -2.749 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.217 3.682 -2.705 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.278 1.715 -1.741 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.152 3.739 -1.690 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.210 1.763 -0.723 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.144 2.777 -0.701 1.00 0.00 C ATOM 164 OH TYR A 13 -8.074 2.830 0.312 1.00 0.00 O ATOM 0 H TYR A 13 -5.598 3.767 -5.592 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.761 4.692 -3.600 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.632 1.993 -4.669 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.342 2.125 -3.491 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.226 4.436 -3.478 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.547 0.921 -1.754 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.885 4.532 -1.671 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.207 1.010 0.052 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.932 2.079 0.926 1.00 0.00 H new ATOM 174 N LYS A 14 -1.608 4.771 -4.797 1.00 0.00 N ATOM 175 CA LYS A 14 -0.292 4.795 -5.425 1.00 0.00 C ATOM 176 C LYS A 14 0.770 4.231 -4.486 1.00 0.00 C ATOM 177 O LYS A 14 0.835 4.600 -3.313 1.00 0.00 O ATOM 178 CB LYS A 14 0.077 6.225 -5.829 1.00 0.00 C ATOM 179 CG LYS A 14 1.542 6.396 -6.191 1.00 0.00 C ATOM 180 CD LYS A 14 1.785 7.703 -6.926 1.00 0.00 C ATOM 181 CE LYS A 14 3.244 8.125 -6.844 1.00 0.00 C ATOM 182 NZ LYS A 14 3.592 8.662 -5.499 1.00 0.00 N ATOM 0 H LYS A 14 -1.738 5.469 -4.065 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.332 4.170 -6.317 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.536 6.523 -6.680 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.167 6.900 -5.009 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.147 6.369 -5.285 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.864 5.562 -6.814 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.495 7.594 -7.971 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.155 8.484 -6.500 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.882 7.271 -7.070 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.446 8.883 -7.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.524 9.123 -5.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.875 9.356 -5.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.621 7.883 -4.811 1.00 0.00 H new ATOM 196 N CYS A 15 1.601 3.337 -5.009 1.00 0.00 N ATOM 197 CA CYS A 15 2.661 2.722 -4.219 1.00 0.00 C ATOM 198 C CYS A 15 3.789 3.716 -3.956 1.00 0.00 C ATOM 199 O CYS A 15 4.616 3.977 -4.830 1.00 0.00 O ATOM 200 CB CYS A 15 3.210 1.488 -4.936 1.00 0.00 C ATOM 201 SG CYS A 15 4.403 0.525 -3.952 1.00 0.00 S ATOM 0 H CYS A 15 1.561 3.021 -5.978 1.00 0.00 H new ATOM 0 HA CYS A 15 2.237 2.418 -3.262 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.377 0.841 -5.212 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.690 1.803 -5.863 1.00 0.00 H new ATOM 0 HG CYS A 15 4.809 -0.499 -4.643 1.00 0.00 H new ATOM 206 N TYR A 16 3.816 4.265 -2.747 1.00 0.00 N ATOM 207 CA TYR A 16 4.840 5.231 -2.369 1.00 0.00 C ATOM 208 C TYR A 16 6.227 4.596 -2.402 1.00 0.00 C ATOM 209 O TYR A 16 7.241 5.289 -2.330 1.00 0.00 O ATOM 210 CB TYR A 16 4.555 5.789 -0.974 1.00 0.00 C ATOM 211 CG TYR A 16 3.100 6.128 -0.743 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.351 6.767 -1.723 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.474 5.810 0.456 1.00 0.00 C ATOM 214 CE1 TYR A 16 1.021 7.080 -1.516 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.144 6.117 0.671 1.00 0.00 C ATOM 216 CZ TYR A 16 0.422 6.752 -0.318 1.00 0.00 C ATOM 217 OH TYR A 16 -0.902 7.061 -0.107 1.00 0.00 O ATOM 0 H TYR A 16 3.140 4.057 -2.012 1.00 0.00 H new ATOM 0 HA TYR A 16 4.817 6.047 -3.091 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.872 5.060 -0.228 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.157 6.685 -0.820 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.816 7.024 -2.663 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.037 5.314 1.233 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.454 7.579 -2.288 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.672 5.861 1.608 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.169 6.761 0.787 1.00 0.00 H new ATOM 227 N GLU A 17 6.261 3.271 -2.511 1.00 0.00 N ATOM 228 CA GLU A 17 7.523 2.542 -2.553 1.00 0.00 C ATOM 229 C GLU A 17 8.223 2.742 -3.894 1.00 0.00 C ATOM 230 O GLU A 17 9.409 3.072 -3.945 1.00 0.00 O ATOM 231 CB GLU A 17 7.283 1.050 -2.309 1.00 0.00 C ATOM 232 CG GLU A 17 6.324 0.767 -1.165 1.00 0.00 C ATOM 233 CD GLU A 17 6.532 -0.605 -0.555 1.00 0.00 C ATOM 234 OE1 GLU A 17 5.974 -1.584 -1.093 1.00 0.00 O ATOM 235 OE2 GLU A 17 7.253 -0.700 0.460 1.00 0.00 O ATOM 0 H GLU A 17 5.431 2.682 -2.572 1.00 0.00 H new ATOM 0 HA GLU A 17 8.166 2.934 -1.765 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.890 0.600 -3.221 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.237 0.566 -2.100 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.451 1.526 -0.393 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.299 0.848 -1.527 1.00 0.00 H new ATOM 242 N CYS A 18 7.481 2.542 -4.978 1.00 0.00 N ATOM 243 CA CYS A 18 8.029 2.699 -6.320 1.00 0.00 C ATOM 244 C CYS A 18 7.284 3.787 -7.088 1.00 0.00 C ATOM 245 O CYS A 18 7.888 4.573 -7.816 1.00 0.00 O ATOM 246 CB CYS A 18 7.951 1.376 -7.084 1.00 0.00 C ATOM 247 SG CYS A 18 6.253 0.836 -7.465 1.00 0.00 S ATOM 0 H CYS A 18 6.498 2.271 -4.953 1.00 0.00 H new ATOM 0 HA CYS A 18 9.074 2.995 -6.226 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.507 1.474 -8.016 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.444 0.601 -6.498 1.00 0.00 H new ATOM 0 HG CYS A 18 5.586 0.689 -6.359 1.00 0.00 H new ATOM 252 N GLY A 19 5.965 3.826 -6.918 1.00 0.00 N ATOM 253 CA GLY A 19 5.159 4.820 -7.601 1.00 0.00 C ATOM 254 C GLY A 19 4.057 4.199 -8.437 1.00 0.00 C ATOM 255 O GLY A 19 3.458 4.865 -9.281 1.00 0.00 O ATOM 0 H GLY A 19 5.441 3.187 -6.320 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.718 5.493 -6.866 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.800 5.425 -8.242 1.00 0.00 H new ATOM 259 N LYS A 20 3.791 2.919 -8.204 1.00 0.00 N ATOM 260 CA LYS A 20 2.754 2.206 -8.942 1.00 0.00 C ATOM 261 C LYS A 20 1.367 2.703 -8.549 1.00 0.00 C ATOM 262 O LYS A 20 1.232 3.612 -7.730 1.00 0.00 O ATOM 263 CB LYS A 20 2.860 0.701 -8.685 1.00 0.00 C ATOM 264 CG LYS A 20 3.964 0.024 -9.479 1.00 0.00 C ATOM 265 CD LYS A 20 3.447 -0.522 -10.799 1.00 0.00 C ATOM 266 CE LYS A 20 2.699 -1.832 -10.606 1.00 0.00 C ATOM 267 NZ LYS A 20 2.530 -2.569 -11.889 1.00 0.00 N ATOM 0 H LYS A 20 4.279 2.353 -7.510 1.00 0.00 H new ATOM 0 HA LYS A 20 2.902 2.398 -10.005 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.034 0.534 -7.622 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.907 0.231 -8.930 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.767 0.737 -9.668 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.391 -0.788 -8.891 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.786 0.210 -11.263 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.282 -0.676 -11.482 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.240 -2.458 -9.896 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.720 -1.630 -10.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.016 -3.456 -11.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.992 -1.982 -12.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.465 -2.784 -12.291 1.00 0.00 H new ATOM 281 N ALA A 21 0.339 2.100 -9.137 1.00 0.00 N ATOM 282 CA ALA A 21 -1.038 2.480 -8.845 1.00 0.00 C ATOM 283 C ALA A 21 -1.937 1.252 -8.751 1.00 0.00 C ATOM 284 O ALA A 21 -1.622 0.195 -9.298 1.00 0.00 O ATOM 285 CB ALA A 21 -1.558 3.437 -9.908 1.00 0.00 C ATOM 0 H ALA A 21 0.434 1.347 -9.818 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.053 2.985 -7.879 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.587 3.712 -9.678 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.938 4.333 -9.926 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.522 2.952 -10.883 1.00 0.00 H new ATOM 291 N PHE A 22 -3.058 1.398 -8.052 1.00 0.00 N ATOM 292 CA PHE A 22 -4.003 0.300 -7.884 1.00 0.00 C ATOM 293 C PHE A 22 -5.369 0.820 -7.447 1.00 0.00 C ATOM 294 O PHE A 22 -5.466 1.811 -6.723 1.00 0.00 O ATOM 295 CB PHE A 22 -3.474 -0.703 -6.857 1.00 0.00 C ATOM 296 CG PHE A 22 -2.049 -1.112 -7.098 1.00 0.00 C ATOM 297 CD1 PHE A 22 -1.004 -0.381 -6.557 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.755 -2.228 -7.865 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.309 -0.755 -6.776 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.444 -2.607 -8.087 1.00 0.00 C ATOM 301 CZ PHE A 22 0.589 -1.869 -7.543 1.00 0.00 C ATOM 0 H PHE A 22 -3.334 2.266 -7.593 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.115 -0.200 -8.846 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.555 -0.268 -5.861 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.106 -1.591 -6.870 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.217 0.491 -5.957 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.559 -2.808 -8.294 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.115 -0.177 -6.348 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.228 -3.480 -8.685 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.614 -2.162 -7.717 1.00 0.00 H new ATOM 311 N ARG A 23 -6.424 0.145 -7.893 1.00 0.00 N ATOM 312 CA ARG A 23 -7.785 0.539 -7.549 1.00 0.00 C ATOM 313 C ARG A 23 -8.046 0.348 -6.058 1.00 0.00 C ATOM 314 O ARG A 23 -8.485 1.270 -5.370 1.00 0.00 O ATOM 315 CB ARG A 23 -8.794 -0.273 -8.363 1.00 0.00 C ATOM 316 CG ARG A 23 -8.575 -0.188 -9.865 1.00 0.00 C ATOM 317 CD ARG A 23 -9.793 -0.677 -10.634 1.00 0.00 C ATOM 318 NE ARG A 23 -9.624 -0.530 -12.077 1.00 0.00 N ATOM 319 CZ ARG A 23 -9.900 0.587 -12.740 1.00 0.00 C ATOM 320 NH1 ARG A 23 -10.356 1.650 -12.092 1.00 0.00 N ATOM 321 NH2 ARG A 23 -9.720 0.643 -14.053 1.00 0.00 N ATOM 0 H ARG A 23 -6.362 -0.677 -8.493 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.902 1.596 -7.788 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.740 -1.317 -8.055 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.800 0.076 -8.131 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.357 0.843 -10.144 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.705 -0.784 -10.141 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.976 -1.725 -10.395 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.672 -0.119 -10.313 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.275 -1.330 -12.605 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.495 1.611 -11.082 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.567 2.507 -12.603 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.369 -0.173 -14.555 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.933 1.502 -14.561 1.00 0.00 H new ATOM 335 N THR A 24 -7.775 -0.856 -5.564 1.00 0.00 N ATOM 336 CA THR A 24 -7.982 -1.169 -4.156 1.00 0.00 C ATOM 337 C THR A 24 -6.654 -1.391 -3.441 1.00 0.00 C ATOM 338 O THR A 24 -5.586 -1.252 -4.037 1.00 0.00 O ATOM 339 CB THR A 24 -8.861 -2.422 -3.982 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.103 -3.598 -4.284 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.083 -2.354 -4.886 1.00 0.00 C ATOM 0 H THR A 24 -7.411 -1.631 -6.119 1.00 0.00 H new ATOM 0 HA THR A 24 -8.491 -0.313 -3.714 1.00 0.00 H new ATOM 0 HB THR A 24 -9.196 -2.463 -2.946 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.669 -4.390 -4.169 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.689 -3.249 -4.746 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.673 -1.473 -4.634 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.763 -2.291 -5.926 1.00 0.00 H new ATOM 349 N ARG A 25 -6.728 -1.739 -2.160 1.00 0.00 N ATOM 350 CA ARG A 25 -5.531 -1.980 -1.364 1.00 0.00 C ATOM 351 C ARG A 25 -4.904 -3.326 -1.718 1.00 0.00 C ATOM 352 O ARG A 25 -3.751 -3.392 -2.143 1.00 0.00 O ATOM 353 CB ARG A 25 -5.868 -1.939 0.128 1.00 0.00 C ATOM 354 CG ARG A 25 -4.680 -2.234 1.029 1.00 0.00 C ATOM 355 CD ARG A 25 -3.622 -1.146 0.929 1.00 0.00 C ATOM 356 NE ARG A 25 -2.497 -1.393 1.828 1.00 0.00 N ATOM 357 CZ ARG A 25 -1.685 -0.438 2.268 1.00 0.00 C ATOM 358 NH1 ARG A 25 -1.872 0.820 1.894 1.00 0.00 N ATOM 359 NH2 ARG A 25 -0.683 -0.741 3.084 1.00 0.00 N ATOM 0 H ARG A 25 -7.604 -1.860 -1.652 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.811 -1.193 -1.589 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.265 -0.954 0.375 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.657 -2.662 0.334 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.018 -2.321 2.062 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.243 -3.194 0.755 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.260 -1.086 -0.097 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.070 -0.181 1.166 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.326 -2.351 2.134 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.641 1.057 1.267 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.247 1.551 2.233 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.536 -1.708 3.374 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.060 -0.007 3.421 1.00 0.00 H new ATOM 373 N SER A 26 -5.672 -4.395 -1.539 1.00 0.00 N ATOM 374 CA SER A 26 -5.192 -5.740 -1.836 1.00 0.00 C ATOM 375 C SER A 26 -4.371 -5.752 -3.122 1.00 0.00 C ATOM 376 O SER A 26 -3.294 -6.343 -3.178 1.00 0.00 O ATOM 377 CB SER A 26 -6.368 -6.710 -1.959 1.00 0.00 C ATOM 378 OG SER A 26 -5.993 -8.019 -1.566 1.00 0.00 O ATOM 0 H SER A 26 -6.630 -4.357 -1.190 1.00 0.00 H new ATOM 0 HA SER A 26 -4.552 -6.060 -1.014 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.195 -6.364 -1.339 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.725 -6.724 -2.989 1.00 0.00 H new ATOM 0 HG SER A 26 -6.763 -8.620 -1.652 1.00 0.00 H new ATOM 384 N ASN A 27 -4.891 -5.095 -4.154 1.00 0.00 N ATOM 385 CA ASN A 27 -4.208 -5.030 -5.441 1.00 0.00 C ATOM 386 C ASN A 27 -2.892 -4.268 -5.321 1.00 0.00 C ATOM 387 O ASN A 27 -1.922 -4.569 -6.017 1.00 0.00 O ATOM 388 CB ASN A 27 -5.105 -4.361 -6.485 1.00 0.00 C ATOM 389 CG ASN A 27 -4.741 -4.761 -7.901 1.00 0.00 C ATOM 390 OD1 ASN A 27 -4.037 -5.746 -8.119 1.00 0.00 O ATOM 391 ND2 ASN A 27 -5.221 -3.994 -8.874 1.00 0.00 N ATOM 0 H ASN A 27 -5.783 -4.600 -4.124 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.989 -6.049 -5.760 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.144 -4.627 -6.291 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.029 -3.278 -6.385 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.009 -4.213 -9.847 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.801 -3.186 -8.647 1.00 0.00 H new ATOM 398 N LEU A 28 -2.867 -3.280 -4.433 1.00 0.00 N ATOM 399 CA LEU A 28 -1.669 -2.474 -4.221 1.00 0.00 C ATOM 400 C LEU A 28 -0.652 -3.225 -3.368 1.00 0.00 C ATOM 401 O LEU A 28 0.471 -3.483 -3.804 1.00 0.00 O ATOM 402 CB LEU A 28 -2.036 -1.149 -3.549 1.00 0.00 C ATOM 403 CG LEU A 28 -0.955 -0.522 -2.667 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.279 -0.189 -3.490 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.489 0.723 -1.974 1.00 0.00 C ATOM 0 H LEU A 28 -3.661 -3.018 -3.849 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.220 -2.270 -5.193 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.304 -0.433 -4.326 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.926 -1.307 -2.941 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.671 -1.246 -1.903 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.037 0.256 -2.845 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.674 -1.100 -3.939 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.012 0.516 -4.277 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.707 1.156 -1.351 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.801 1.451 -2.723 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.342 0.455 -1.351 1.00 0.00 H new ATOM 417 N THR A 29 -1.052 -3.575 -2.149 1.00 0.00 N ATOM 418 CA THR A 29 -0.176 -4.297 -1.236 1.00 0.00 C ATOM 419 C THR A 29 0.427 -5.526 -1.908 1.00 0.00 C ATOM 420 O THR A 29 1.639 -5.739 -1.864 1.00 0.00 O ATOM 421 CB THR A 29 -0.928 -4.738 0.034 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.382 -3.588 0.758 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.034 -5.585 0.926 1.00 0.00 C ATOM 0 H THR A 29 -1.977 -3.370 -1.772 1.00 0.00 H new ATOM 0 HA THR A 29 0.623 -3.610 -0.956 1.00 0.00 H new ATOM 0 HB THR A 29 -1.786 -5.339 -0.268 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.862 -2.803 0.485 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.587 -5.884 1.816 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.286 -6.474 0.382 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.841 -5.005 1.220 1.00 0.00 H new ATOM 431 N THR A 30 -0.427 -6.333 -2.530 1.00 0.00 N ATOM 432 CA THR A 30 0.021 -7.541 -3.211 1.00 0.00 C ATOM 433 C THR A 30 1.271 -7.272 -4.041 1.00 0.00 C ATOM 434 O THR A 30 2.116 -8.151 -4.211 1.00 0.00 O ATOM 435 CB THR A 30 -1.078 -8.109 -4.128 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.096 -8.739 -3.341 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.497 -9.114 -5.111 1.00 0.00 C ATOM 0 H THR A 30 -1.433 -6.171 -2.576 1.00 0.00 H new ATOM 0 HA THR A 30 0.252 -8.273 -2.437 1.00 0.00 H new ATOM 0 HB THR A 30 -1.513 -7.283 -4.691 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.768 -8.074 -3.082 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.292 -9.501 -5.748 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.257 -8.625 -5.728 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.039 -9.937 -4.562 1.00 0.00 H new ATOM 445 N HIS A 31 1.383 -6.052 -4.557 1.00 0.00 N ATOM 446 CA HIS A 31 2.531 -5.668 -5.369 1.00 0.00 C ATOM 447 C HIS A 31 3.647 -5.099 -4.498 1.00 0.00 C ATOM 448 O HIS A 31 4.828 -5.260 -4.803 1.00 0.00 O ATOM 449 CB HIS A 31 2.117 -4.640 -6.423 1.00 0.00 C ATOM 450 CG HIS A 31 3.215 -3.697 -6.804 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.087 -3.937 -7.845 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.581 -2.504 -6.278 1.00 0.00 C ATOM 453 CE1 HIS A 31 4.942 -2.935 -7.942 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.656 -2.052 -7.002 1.00 0.00 N ATOM 0 H HIS A 31 0.692 -5.313 -4.427 1.00 0.00 H new ATOM 0 HA HIS A 31 2.904 -6.561 -5.870 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.774 -5.164 -7.315 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.271 -4.066 -6.046 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.114 -2.002 -5.444 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.739 -2.852 -8.666 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.153 -1.176 -6.840 1.00 0.00 H new ATOM 462 N GLN A 32 3.263 -4.432 -3.414 1.00 0.00 N ATOM 463 CA GLN A 32 4.231 -3.837 -2.500 1.00 0.00 C ATOM 464 C GLN A 32 5.162 -4.901 -1.927 1.00 0.00 C ATOM 465 O GLN A 32 6.249 -4.592 -1.439 1.00 0.00 O ATOM 466 CB GLN A 32 3.512 -3.106 -1.366 1.00 0.00 C ATOM 467 CG GLN A 32 2.797 -1.842 -1.814 1.00 0.00 C ATOM 468 CD GLN A 32 2.783 -0.769 -0.743 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.828 -0.396 -0.209 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.597 -0.265 -0.424 1.00 0.00 N ATOM 0 H GLN A 32 2.289 -4.290 -3.147 1.00 0.00 H new ATOM 0 HA GLN A 32 4.830 -3.120 -3.061 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.787 -3.782 -0.911 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.237 -2.849 -0.593 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.283 -1.451 -2.708 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.772 -2.088 -2.090 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.756 -0.604 -0.892 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.526 0.461 0.289 1.00 0.00 H new ATOM 479 N VAL A 33 4.727 -6.156 -1.988 1.00 0.00 N ATOM 480 CA VAL A 33 5.522 -7.266 -1.475 1.00 0.00 C ATOM 481 C VAL A 33 6.947 -7.217 -2.014 1.00 0.00 C ATOM 482 O VAL A 33 7.902 -7.519 -1.299 1.00 0.00 O ATOM 483 CB VAL A 33 4.892 -8.623 -1.840 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.687 -9.764 -1.225 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.438 -8.673 -1.393 1.00 0.00 C ATOM 0 H VAL A 33 3.829 -6.429 -2.387 1.00 0.00 H new ATOM 0 HA VAL A 33 5.544 -7.165 -0.390 1.00 0.00 H new ATOM 0 HB VAL A 33 4.919 -8.737 -2.924 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.227 -10.715 -1.494 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.710 -9.738 -1.599 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.695 -9.659 -0.140 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.009 -9.639 -1.659 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.385 -8.537 -0.313 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.878 -7.879 -1.887 1.00 0.00 H new ATOM 495 N ILE A 34 7.081 -6.836 -3.280 1.00 0.00 N ATOM 496 CA ILE A 34 8.390 -6.746 -3.915 1.00 0.00 C ATOM 497 C ILE A 34 9.340 -5.878 -3.097 1.00 0.00 C ATOM 498 O ILE A 34 10.551 -6.101 -3.090 1.00 0.00 O ATOM 499 CB ILE A 34 8.286 -6.172 -5.341 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.851 -4.706 -5.292 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.311 -6.992 -6.172 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.564 -4.116 -6.655 1.00 0.00 C ATOM 0 H ILE A 34 6.300 -6.585 -3.886 1.00 0.00 H new ATOM 0 HA ILE A 34 8.785 -7.761 -3.969 1.00 0.00 H new ATOM 0 HB ILE A 34 9.268 -6.225 -5.812 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.958 -4.621 -4.673 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.632 -4.119 -4.808 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.248 -6.574 -7.177 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.659 -8.023 -6.229 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.326 -6.967 -5.707 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.261 -3.075 -6.544 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.462 -4.169 -7.271 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.762 -4.678 -7.133 1.00 0.00 H new ATOM 514 N HIS A 35 8.782 -4.888 -2.407 1.00 0.00 N ATOM 515 CA HIS A 35 9.580 -3.987 -1.583 1.00 0.00 C ATOM 516 C HIS A 35 9.722 -4.531 -0.165 1.00 0.00 C ATOM 517 O HIS A 35 10.591 -4.100 0.593 1.00 0.00 O ATOM 518 CB HIS A 35 8.943 -2.597 -1.547 1.00 0.00 C ATOM 519 CG HIS A 35 8.695 -2.017 -2.905 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.539 -1.756 -3.559 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.710 -1.634 -3.757 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.873 -1.225 -4.781 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.189 -1.161 -4.875 1.00 0.00 N flip ATOM 0 H HIS A 35 7.781 -4.690 -2.402 1.00 0.00 H new ATOM 0 HA HIS A 35 10.573 -3.912 -2.026 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.998 -2.653 -1.007 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.591 -1.924 -0.986 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.595 -1.923 -3.209 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.766 -1.709 -3.543 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.173 -0.911 -5.541 1.00 0.00 H new ATOM 531 N THR A 36 8.862 -5.481 0.189 1.00 0.00 N ATOM 532 CA THR A 36 8.890 -6.083 1.516 1.00 0.00 C ATOM 533 C THR A 36 9.815 -7.294 1.551 1.00 0.00 C ATOM 534 O THR A 36 9.516 -8.297 2.199 1.00 0.00 O ATOM 535 CB THR A 36 7.482 -6.513 1.968 1.00 0.00 C ATOM 536 OG1 THR A 36 7.052 -7.652 1.214 1.00 0.00 O ATOM 537 CG2 THR A 36 6.486 -5.376 1.792 1.00 0.00 C ATOM 0 H THR A 36 8.137 -5.850 -0.426 1.00 0.00 H new ATOM 0 HA THR A 36 9.266 -5.322 2.200 1.00 0.00 H new ATOM 0 HB THR A 36 7.528 -6.774 3.025 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.529 -7.677 0.358 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.499 -5.703 2.118 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.801 -4.521 2.390 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.444 -5.088 0.742 1.00 0.00 H new