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= -3.32 USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= 0.244 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.56 K(o=-9.7,f=-15!) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -4.06 F(o=-11!,f=-9.7) 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= -0.957 X(o=-0.96,f=-0.54) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0216 USER MOD Single : A 30 THR OG1 : rot 88:sc= 1.04 USER MOD Single : A 32 GLN :FLIP amide:sc= -1.63! F(o=-3.4,f=-1.6!) USER MOD Single : A 36 THR OG1 : rot -14:sc= 0.357 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.665 3.788 -9.926 1.00 0.00 N ATOM 118 CA LYS A 11 -6.351 3.465 -9.383 1.00 0.00 C ATOM 119 C LYS A 11 -5.827 4.603 -8.513 1.00 0.00 C ATOM 120 O LYS A 11 -4.732 5.124 -8.723 1.00 0.00 O ATOM 121 CB LYS A 11 -5.363 3.180 -10.517 1.00 0.00 C ATOM 122 CG LYS A 11 -5.917 2.256 -11.588 1.00 0.00 C ATOM 123 CD LYS A 11 -4.819 1.425 -12.230 1.00 0.00 C ATOM 124 CE LYS A 11 -5.367 0.536 -13.336 1.00 0.00 C ATOM 125 NZ LYS A 11 -4.421 -0.559 -13.688 1.00 0.00 N ATOM 0 HA LYS A 11 -6.451 2.574 -8.764 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.070 4.123 -10.978 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.460 2.736 -10.098 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.665 1.596 -11.149 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.422 2.846 -12.353 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.053 2.085 -12.638 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.337 0.808 -11.471 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.318 0.107 -13.019 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.569 1.140 -14.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.831 -1.142 -14.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.522 -0.150 -14.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.248 -1.151 -12.851 1.00 0.00 H new ATOM 139 N PRO A 12 -6.626 4.998 -7.510 1.00 0.00 N ATOM 140 CA PRO A 12 -6.262 6.077 -6.587 1.00 0.00 C ATOM 141 C PRO A 12 -5.122 5.682 -5.654 1.00 0.00 C ATOM 142 O PRO A 12 -4.363 6.534 -5.191 1.00 0.00 O ATOM 143 CB PRO A 12 -7.548 6.311 -5.791 1.00 0.00 C ATOM 144 CG PRO A 12 -8.277 5.013 -5.859 1.00 0.00 C ATOM 145 CD PRO A 12 -7.945 4.422 -7.201 1.00 0.00 C ATOM 0 HA PRO A 12 -5.904 6.961 -7.114 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.330 6.589 -4.760 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.138 7.120 -6.221 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.967 4.349 -5.052 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.351 5.163 -5.753 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.909 3.333 -7.163 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.687 4.690 -7.953 1.00 0.00 H new ATOM 153 N TYR A 13 -5.008 4.387 -5.383 1.00 0.00 N ATOM 154 CA TYR A 13 -3.962 3.880 -4.503 1.00 0.00 C ATOM 155 C TYR A 13 -2.622 3.819 -5.229 1.00 0.00 C ATOM 156 O TYR A 13 -2.435 3.021 -6.148 1.00 0.00 O ATOM 157 CB TYR A 13 -4.334 2.492 -3.980 1.00 0.00 C ATOM 158 CG TYR A 13 -5.350 2.519 -2.860 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.391 3.440 -2.863 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.269 1.625 -1.800 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.321 3.469 -1.841 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.195 1.646 -0.775 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.219 2.570 -0.800 1.00 0.00 C ATOM 164 OH TYR A 13 -8.143 2.595 0.219 1.00 0.00 O ATOM 0 H TYR A 13 -5.627 3.669 -5.760 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.868 4.565 -3.661 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.729 1.897 -4.803 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.432 1.991 -3.629 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.475 4.145 -3.677 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.468 0.901 -1.777 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.123 4.192 -1.857 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.118 0.943 0.041 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.929 1.896 0.872 1.00 0.00 H new ATOM 174 N LYS A 14 -1.690 4.668 -4.810 1.00 0.00 N ATOM 175 CA LYS A 14 -0.365 4.712 -5.417 1.00 0.00 C ATOM 176 C LYS A 14 0.688 4.154 -4.465 1.00 0.00 C ATOM 177 O LYS A 14 0.693 4.468 -3.275 1.00 0.00 O ATOM 178 CB LYS A 14 -0.007 6.149 -5.805 1.00 0.00 C ATOM 179 CG LYS A 14 1.461 6.338 -6.148 1.00 0.00 C ATOM 180 CD LYS A 14 1.679 7.579 -6.997 1.00 0.00 C ATOM 181 CE LYS A 14 3.132 8.031 -6.961 1.00 0.00 C ATOM 182 NZ LYS A 14 3.406 9.096 -7.964 1.00 0.00 N ATOM 0 H LYS A 14 -1.828 5.336 -4.051 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.383 4.093 -6.314 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.613 6.447 -6.661 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.268 6.815 -4.982 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.043 6.417 -5.230 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.827 5.461 -6.683 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.386 7.373 -8.027 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.037 8.384 -6.638 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.373 8.400 -5.964 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.783 7.177 -7.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.406 9.377 -7.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.200 8.736 -8.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.803 9.921 -7.768 1.00 0.00 H new ATOM 196 N CYS A 15 1.580 3.325 -4.998 1.00 0.00 N ATOM 197 CA CYS A 15 2.640 2.724 -4.197 1.00 0.00 C ATOM 198 C CYS A 15 3.750 3.733 -3.917 1.00 0.00 C ATOM 199 O CYS A 15 4.524 4.083 -4.808 1.00 0.00 O ATOM 200 CB CYS A 15 3.216 1.500 -4.912 1.00 0.00 C ATOM 201 SG CYS A 15 4.391 0.537 -3.907 1.00 0.00 S ATOM 0 H CYS A 15 1.590 3.054 -5.981 1.00 0.00 H new ATOM 0 HA CYS A 15 2.210 2.412 -3.246 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.395 0.850 -5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.717 1.827 -5.823 1.00 0.00 H new ATOM 0 HG CYS A 15 4.822 -0.478 -4.596 1.00 0.00 H new ATOM 206 N TYR A 16 3.821 4.196 -2.674 1.00 0.00 N ATOM 207 CA TYR A 16 4.834 5.166 -2.276 1.00 0.00 C ATOM 208 C TYR A 16 6.226 4.544 -2.309 1.00 0.00 C ATOM 209 O TYR A 16 7.233 5.242 -2.195 1.00 0.00 O ATOM 210 CB TYR A 16 4.535 5.702 -0.875 1.00 0.00 C ATOM 211 CG TYR A 16 3.084 6.070 -0.664 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.380 6.779 -1.630 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.417 5.711 0.500 1.00 0.00 C ATOM 214 CE1 TYR A 16 1.054 7.119 -1.442 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.091 6.045 0.697 1.00 0.00 C ATOM 216 CZ TYR A 16 0.414 6.749 -0.277 1.00 0.00 C ATOM 217 OH TYR A 16 -0.906 7.085 -0.085 1.00 0.00 O ATOM 0 H TYR A 16 3.189 3.915 -1.924 1.00 0.00 H new ATOM 0 HA TYR A 16 4.808 5.992 -2.986 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.821 4.951 -0.139 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.154 6.580 -0.691 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.878 7.069 -2.543 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.944 5.161 1.265 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.522 7.671 -2.202 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.588 5.757 1.608 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.206 6.749 0.785 1.00 0.00 H new ATOM 227 N GLU A 17 6.274 3.224 -2.465 1.00 0.00 N ATOM 228 CA GLU A 17 7.543 2.507 -2.512 1.00 0.00 C ATOM 229 C GLU A 17 8.237 2.717 -3.855 1.00 0.00 C ATOM 230 O GLU A 17 9.415 3.070 -3.909 1.00 0.00 O ATOM 231 CB GLU A 17 7.319 1.013 -2.269 1.00 0.00 C ATOM 232 CG GLU A 17 6.418 0.718 -1.082 1.00 0.00 C ATOM 233 CD GLU A 17 6.708 -0.629 -0.450 1.00 0.00 C ATOM 234 OE1 GLU A 17 7.637 -0.707 0.381 1.00 0.00 O ATOM 235 OE2 GLU A 17 6.006 -1.606 -0.786 1.00 0.00 O ATOM 0 H GLU A 17 5.450 2.631 -2.561 1.00 0.00 H new ATOM 0 HA GLU A 17 8.185 2.903 -1.725 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.883 0.569 -3.164 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.284 0.531 -2.111 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.542 1.501 -0.333 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.377 0.747 -1.405 1.00 0.00 H new ATOM 242 N CYS A 18 7.498 2.496 -4.937 1.00 0.00 N ATOM 243 CA CYS A 18 8.040 2.659 -6.280 1.00 0.00 C ATOM 244 C CYS A 18 7.313 3.773 -7.029 1.00 0.00 C ATOM 245 O CYS A 18 7.937 4.592 -7.703 1.00 0.00 O ATOM 246 CB CYS A 18 7.927 1.348 -7.061 1.00 0.00 C ATOM 247 SG CYS A 18 6.214 0.824 -7.391 1.00 0.00 S ATOM 0 H CYS A 18 6.521 2.203 -4.909 1.00 0.00 H new ATOM 0 HA CYS A 18 9.091 2.931 -6.189 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.452 1.457 -8.010 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.435 0.561 -6.504 1.00 0.00 H new ATOM 0 HG CYS A 18 5.570 0.714 -6.267 1.00 0.00 H new ATOM 252 N GLY A 19 5.990 3.798 -6.903 1.00 0.00 N ATOM 253 CA GLY A 19 5.200 4.815 -7.572 1.00 0.00 C ATOM 254 C GLY A 19 4.106 4.222 -8.439 1.00 0.00 C ATOM 255 O GLY A 19 3.549 4.903 -9.301 1.00 0.00 O ATOM 0 H GLY A 19 5.451 3.132 -6.349 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.752 5.472 -6.826 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.854 5.432 -8.189 1.00 0.00 H new ATOM 259 N LYS A 20 3.797 2.950 -8.211 1.00 0.00 N ATOM 260 CA LYS A 20 2.763 2.265 -8.977 1.00 0.00 C ATOM 261 C LYS A 20 1.373 2.736 -8.558 1.00 0.00 C ATOM 262 O LYS A 20 1.236 3.601 -7.694 1.00 0.00 O ATOM 263 CB LYS A 20 2.878 0.751 -8.788 1.00 0.00 C ATOM 264 CG LYS A 20 3.873 0.094 -9.729 1.00 0.00 C ATOM 265 CD LYS A 20 3.247 -0.205 -11.081 1.00 0.00 C ATOM 266 CE LYS A 20 4.061 -1.229 -11.858 1.00 0.00 C ATOM 267 NZ LYS A 20 3.902 -1.063 -13.329 1.00 0.00 N ATOM 0 H LYS A 20 4.248 2.373 -7.502 1.00 0.00 H new ATOM 0 HA LYS A 20 2.907 2.506 -10.030 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.172 0.543 -7.759 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.897 0.299 -8.937 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.735 0.747 -9.863 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.240 -0.831 -9.284 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.232 -0.577 -10.939 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.171 0.716 -11.660 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.114 -1.132 -11.593 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.751 -2.234 -11.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.472 -1.779 -13.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.901 -1.180 -13.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.222 -0.113 -13.608 1.00 0.00 H new ATOM 281 N ALA A 21 0.347 2.160 -9.176 1.00 0.00 N ATOM 282 CA ALA A 21 -1.031 2.519 -8.864 1.00 0.00 C ATOM 283 C ALA A 21 -1.915 1.279 -8.779 1.00 0.00 C ATOM 284 O ALA A 21 -1.586 0.231 -9.335 1.00 0.00 O ATOM 285 CB ALA A 21 -1.573 3.485 -9.907 1.00 0.00 C ATOM 0 H ALA A 21 0.444 1.443 -9.895 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.042 3.009 -7.890 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.603 3.745 -9.662 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.963 4.389 -9.918 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.542 3.015 -10.890 1.00 0.00 H new ATOM 291 N PHE A 22 -3.037 1.405 -8.078 1.00 0.00 N ATOM 292 CA PHE A 22 -3.968 0.294 -7.919 1.00 0.00 C ATOM 293 C PHE A 22 -5.341 0.794 -7.479 1.00 0.00 C ATOM 294 O PHE A 22 -5.460 1.855 -6.867 1.00 0.00 O ATOM 295 CB PHE A 22 -3.426 -0.710 -6.898 1.00 0.00 C ATOM 296 CG PHE A 22 -1.997 -1.101 -7.142 1.00 0.00 C ATOM 297 CD1 PHE A 22 -0.959 -0.352 -6.612 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.691 -2.218 -7.903 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.357 -0.710 -6.834 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.377 -2.581 -8.129 1.00 0.00 C ATOM 301 CZ PHE A 22 0.648 -1.825 -7.595 1.00 0.00 C ATOM 0 H PHE A 22 -3.323 2.265 -7.611 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.074 -0.201 -8.884 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.512 -0.282 -5.899 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.047 -1.605 -6.916 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.181 0.522 -6.018 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.489 -2.812 -8.324 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.157 -0.119 -6.413 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.152 -3.455 -8.722 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.676 -2.105 -7.772 1.00 0.00 H new ATOM 311 N ARG A 23 -6.374 0.021 -7.796 1.00 0.00 N ATOM 312 CA ARG A 23 -7.739 0.385 -7.436 1.00 0.00 C ATOM 313 C ARG A 23 -7.970 0.212 -5.937 1.00 0.00 C ATOM 314 O ARG A 23 -8.299 1.168 -5.234 1.00 0.00 O ATOM 315 CB ARG A 23 -8.740 -0.467 -8.218 1.00 0.00 C ATOM 316 CG ARG A 23 -8.510 -0.452 -9.721 1.00 0.00 C ATOM 317 CD ARG A 23 -9.771 -0.828 -10.482 1.00 0.00 C ATOM 318 NE ARG A 23 -9.810 -0.222 -11.810 1.00 0.00 N ATOM 319 CZ ARG A 23 -10.806 -0.402 -12.671 1.00 0.00 C ATOM 320 NH1 ARG A 23 -11.839 -1.166 -12.344 1.00 0.00 N ATOM 321 NH2 ARG A 23 -10.770 0.184 -13.861 1.00 0.00 N ATOM 0 H ARG A 23 -6.292 -0.861 -8.301 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.888 1.434 -7.691 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.686 -1.495 -7.861 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.749 -0.110 -8.010 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.180 0.540 -10.030 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.710 -1.147 -9.975 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.827 -1.912 -10.577 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.645 -0.512 -9.913 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.030 0.372 -12.092 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.870 -1.617 -11.430 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.602 -1.303 -13.007 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.977 0.773 -14.116 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.535 0.045 -14.521 1.00 0.00 H new ATOM 335 N THR A 24 -7.797 -1.014 -5.454 1.00 0.00 N ATOM 336 CA THR A 24 -7.988 -1.313 -4.041 1.00 0.00 C ATOM 337 C THR A 24 -6.657 -1.596 -3.353 1.00 0.00 C ATOM 338 O THR A 24 -5.624 -1.728 -4.011 1.00 0.00 O ATOM 339 CB THR A 24 -8.921 -2.522 -3.843 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.231 -3.733 -4.172 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.167 -2.391 -4.707 1.00 0.00 C ATOM 0 H THR A 24 -7.525 -1.817 -6.022 1.00 0.00 H new ATOM 0 HA THR A 24 -8.446 -0.432 -3.592 1.00 0.00 H new ATOM 0 HB THR A 24 -9.225 -2.551 -2.797 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.831 -4.497 -4.042 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.811 -3.256 -4.550 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.706 -1.484 -4.434 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.878 -2.339 -5.757 1.00 0.00 H new ATOM 349 N ARG A 25 -6.688 -1.688 -2.028 1.00 0.00 N ATOM 350 CA ARG A 25 -5.483 -1.954 -1.252 1.00 0.00 C ATOM 351 C ARG A 25 -4.867 -3.293 -1.647 1.00 0.00 C ATOM 352 O ARG A 25 -3.719 -3.354 -2.088 1.00 0.00 O ATOM 353 CB ARG A 25 -5.803 -1.950 0.244 1.00 0.00 C ATOM 354 CG ARG A 25 -4.579 -2.119 1.129 1.00 0.00 C ATOM 355 CD ARG A 25 -3.615 -0.952 0.976 1.00 0.00 C ATOM 356 NE ARG A 25 -2.425 -1.113 1.807 1.00 0.00 N ATOM 357 CZ ARG A 25 -1.605 -0.115 2.117 1.00 0.00 C ATOM 358 NH1 ARG A 25 -1.845 1.109 1.667 1.00 0.00 N ATOM 359 NH2 ARG A 25 -0.542 -0.340 2.879 1.00 0.00 N ATOM 0 H ARG A 25 -7.535 -1.582 -1.469 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.762 -1.164 -1.465 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.298 -1.013 0.498 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.509 -2.752 0.458 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.890 -2.201 2.170 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.070 -3.049 0.874 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.318 -0.862 -0.069 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.122 -0.025 1.245 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.212 -2.042 2.169 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.661 1.286 1.081 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.214 1.873 1.907 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.354 -1.280 3.227 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.087 0.427 3.116 1.00 0.00 H new ATOM 373 N SER A 26 -5.638 -4.364 -1.486 1.00 0.00 N ATOM 374 CA SER A 26 -5.167 -5.703 -1.821 1.00 0.00 C ATOM 375 C SER A 26 -4.365 -5.687 -3.119 1.00 0.00 C ATOM 376 O SER A 26 -3.285 -6.270 -3.200 1.00 0.00 O ATOM 377 CB SER A 26 -6.350 -6.665 -1.951 1.00 0.00 C ATOM 378 OG SER A 26 -5.913 -8.013 -1.951 1.00 0.00 O ATOM 0 H SER A 26 -6.592 -4.330 -1.126 1.00 0.00 H new ATOM 0 HA SER A 26 -4.517 -6.045 -1.016 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.045 -6.505 -1.127 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.894 -6.456 -2.872 1.00 0.00 H new ATOM 0 HG SER A 26 -6.687 -8.608 -2.034 1.00 0.00 H new ATOM 384 N ASN A 27 -4.902 -5.014 -4.131 1.00 0.00 N ATOM 385 CA ASN A 27 -4.237 -4.922 -5.426 1.00 0.00 C ATOM 386 C ASN A 27 -2.913 -4.174 -5.306 1.00 0.00 C ATOM 387 O ASN A 27 -1.954 -4.468 -6.021 1.00 0.00 O ATOM 388 CB ASN A 27 -5.143 -4.218 -6.439 1.00 0.00 C ATOM 389 CG ASN A 27 -4.728 -4.488 -7.872 1.00 0.00 C ATOM 390 OD1 ASN A 27 -4.438 -5.626 -8.241 1.00 0.00 O ATOM 391 ND2 ASN A 27 -4.697 -3.440 -8.687 1.00 0.00 N ATOM 0 H ASN A 27 -5.795 -4.524 -4.080 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.032 -5.934 -5.774 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.172 -4.548 -6.293 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.124 -3.144 -6.254 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.425 -3.560 -9.663 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.946 -2.515 -8.337 1.00 0.00 H new ATOM 398 N LEU A 28 -2.866 -3.208 -4.396 1.00 0.00 N ATOM 399 CA LEU A 28 -1.659 -2.418 -4.180 1.00 0.00 C ATOM 400 C LEU A 28 -0.638 -3.197 -3.356 1.00 0.00 C ATOM 401 O LEU A 28 0.478 -3.451 -3.809 1.00 0.00 O ATOM 402 CB LEU A 28 -2.004 -1.104 -3.476 1.00 0.00 C ATOM 403 CG LEU A 28 -0.900 -0.496 -2.610 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.317 -0.157 -3.458 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.410 0.742 -1.887 1.00 0.00 C ATOM 0 H LEU A 28 -3.650 -2.953 -3.795 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.221 -2.197 -5.153 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.288 -0.373 -4.233 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.880 -1.270 -2.849 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.604 -1.232 -1.863 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.093 0.275 -2.825 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.696 -1.064 -3.929 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.035 0.561 -4.228 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.611 1.161 -1.276 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.734 1.483 -2.618 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.251 0.470 -1.249 1.00 0.00 H new ATOM 417 N THR A 29 -1.029 -3.575 -2.143 1.00 0.00 N ATOM 418 CA THR A 29 -0.150 -4.326 -1.256 1.00 0.00 C ATOM 419 C THR A 29 0.440 -5.540 -1.965 1.00 0.00 C ATOM 420 O THR A 29 1.654 -5.746 -1.962 1.00 0.00 O ATOM 421 CB THR A 29 -0.894 -4.795 0.008 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.288 -3.664 0.793 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.017 -5.717 0.842 1.00 0.00 C ATOM 0 H THR A 29 -1.949 -3.373 -1.752 1.00 0.00 H new ATOM 0 HA THR A 29 0.655 -3.652 -0.965 1.00 0.00 H new ATOM 0 HB THR A 29 -1.781 -5.347 -0.303 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.762 -3.971 1.594 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.564 -6.035 1.729 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.257 -6.591 0.251 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.886 -5.186 1.143 1.00 0.00 H new ATOM 431 N THR A 30 -0.428 -6.343 -2.575 1.00 0.00 N ATOM 432 CA THR A 30 0.007 -7.537 -3.288 1.00 0.00 C ATOM 433 C THR A 30 1.259 -7.260 -4.113 1.00 0.00 C ATOM 434 O THR A 30 2.089 -8.146 -4.315 1.00 0.00 O ATOM 435 CB THR A 30 -1.099 -8.070 -4.218 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.125 -8.705 -3.446 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.530 -9.058 -5.225 1.00 0.00 C ATOM 0 H THR A 30 -1.436 -6.187 -2.589 1.00 0.00 H new ATOM 0 HA THR A 30 0.232 -8.291 -2.534 1.00 0.00 H new ATOM 0 HB THR A 30 -1.524 -7.226 -4.761 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.791 -8.039 -3.176 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.330 -9.421 -5.871 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.229 -8.563 -5.831 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.081 -9.899 -4.696 1.00 0.00 H new ATOM 445 N HIS A 31 1.388 -6.025 -4.586 1.00 0.00 N ATOM 446 CA HIS A 31 2.541 -5.631 -5.389 1.00 0.00 C ATOM 447 C HIS A 31 3.659 -5.087 -4.504 1.00 0.00 C ATOM 448 O HIS A 31 4.839 -5.264 -4.802 1.00 0.00 O ATOM 449 CB HIS A 31 2.134 -4.578 -6.421 1.00 0.00 C ATOM 450 CG HIS A 31 3.236 -3.627 -6.772 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.109 -3.839 -7.819 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.604 -2.452 -6.209 1.00 0.00 C ATOM 453 CE1 HIS A 31 4.967 -2.836 -7.884 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.682 -1.981 -6.918 1.00 0.00 N ATOM 0 H HIS A 31 0.709 -5.280 -4.428 1.00 0.00 H new ATOM 0 HA HIS A 31 2.910 -6.515 -5.909 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.797 -5.081 -7.327 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.286 -4.012 -6.036 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.137 -1.974 -5.361 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.765 -2.733 -8.604 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.182 -1.112 -6.729 1.00 0.00 H new ATOM 462 N GLN A 32 3.277 -4.425 -3.416 1.00 0.00 N ATOM 463 CA GLN A 32 4.248 -3.855 -2.490 1.00 0.00 C ATOM 464 C GLN A 32 5.179 -4.933 -1.945 1.00 0.00 C ATOM 465 O GLN A 32 6.278 -4.639 -1.475 1.00 0.00 O ATOM 466 CB GLN A 32 3.531 -3.153 -1.335 1.00 0.00 C ATOM 467 CG GLN A 32 2.830 -1.868 -1.746 1.00 0.00 C ATOM 468 CD GLN A 32 2.799 -0.839 -0.633 1.00 0.00 C ATOM 469 OE1 GLN A 32 1.659 -0.177 -0.470 1.00 0.00 O flip ATOM 470 NE2 GLN A 32 3.789 -0.640 0.072 1.00 0.00 N flip ATOM 0 H GLN A 32 2.303 -4.271 -3.155 1.00 0.00 H new ATOM 0 HA GLN A 32 4.847 -3.125 -3.035 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.798 -3.835 -0.905 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.255 -2.928 -0.552 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.336 -1.444 -2.614 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.809 -2.097 -2.052 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.645 -1.172 -0.088 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.753 0.056 0.816 1.00 0.00 H new ATOM 479 N VAL A 33 4.732 -6.183 -2.012 1.00 0.00 N ATOM 480 CA VAL A 33 5.525 -7.306 -1.526 1.00 0.00 C ATOM 481 C VAL A 33 6.958 -7.230 -2.041 1.00 0.00 C ATOM 482 O VAL A 33 7.907 -7.522 -1.313 1.00 0.00 O ATOM 483 CB VAL A 33 4.910 -8.653 -1.949 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.698 -9.810 -1.355 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.448 -8.724 -1.534 1.00 0.00 C ATOM 0 H VAL A 33 3.825 -6.444 -2.398 1.00 0.00 H new ATOM 0 HA VAL A 33 5.529 -7.243 -0.438 1.00 0.00 H new ATOM 0 HB VAL A 33 4.960 -8.731 -3.035 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.249 -10.753 -1.665 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.729 -9.766 -1.706 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.682 -9.741 -0.267 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.029 -9.682 -1.841 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.372 -8.624 -0.451 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.894 -7.916 -2.012 1.00 0.00 H new ATOM 495 N ILE A 34 7.108 -6.836 -3.301 1.00 0.00 N ATOM 496 CA ILE A 34 8.425 -6.720 -3.914 1.00 0.00 C ATOM 497 C ILE A 34 9.362 -5.885 -3.048 1.00 0.00 C ATOM 498 O ILE A 34 10.570 -6.121 -3.015 1.00 0.00 O ATOM 499 CB ILE A 34 8.341 -6.088 -5.316 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.875 -4.633 -5.216 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.401 -6.891 -6.203 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.595 -3.995 -6.559 1.00 0.00 C ATOM 0 H ILE A 34 6.333 -6.592 -3.918 1.00 0.00 H new ATOM 0 HA ILE A 34 8.821 -7.732 -4.004 1.00 0.00 H new ATOM 0 HB ILE A 34 9.334 -6.102 -5.765 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.972 -4.590 -4.607 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.637 -4.051 -4.698 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.352 -6.432 -7.190 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.771 -7.912 -6.295 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.405 -6.905 -5.759 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.269 -2.965 -6.412 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.502 -4.006 -7.163 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.811 -4.554 -7.071 1.00 0.00 H new ATOM 514 N HIS A 35 8.797 -4.908 -2.345 1.00 0.00 N ATOM 515 CA HIS A 35 9.582 -4.039 -1.476 1.00 0.00 C ATOM 516 C HIS A 35 9.701 -4.635 -0.076 1.00 0.00 C ATOM 517 O HIS A 35 10.584 -4.261 0.697 1.00 0.00 O ATOM 518 CB HIS A 35 8.947 -2.650 -1.399 1.00 0.00 C ATOM 519 CG HIS A 35 8.683 -2.038 -2.741 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.519 -1.772 -3.379 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.687 -1.624 -3.590 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.838 -1.206 -4.589 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.153 -1.128 -4.691 1.00 0.00 N flip ATOM 0 H HIS A 35 7.799 -4.699 -2.360 1.00 0.00 H new ATOM 0 HA HIS A 35 10.582 -3.950 -1.901 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.009 -2.718 -0.849 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.603 -1.991 -0.830 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.580 -1.957 -3.027 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.745 -1.694 -3.386 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.130 -0.878 -5.335 1.00 0.00 H new ATOM 531 N THR A 36 8.805 -5.563 0.245 1.00 0.00 N ATOM 532 CA THR A 36 8.809 -6.209 1.551 1.00 0.00 C ATOM 533 C THR A 36 9.789 -7.375 1.586 1.00 0.00 C ATOM 534 O THR A 36 9.841 -8.183 0.659 1.00 0.00 O ATOM 535 CB THR A 36 7.406 -6.721 1.928 1.00 0.00 C ATOM 536 OG1 THR A 36 7.058 -7.843 1.110 1.00 0.00 O ATOM 537 CG2 THR A 36 6.366 -5.623 1.761 1.00 0.00 C ATOM 0 H THR A 36 8.067 -5.884 -0.382 1.00 0.00 H new ATOM 0 HA THR A 36 9.120 -5.456 2.275 1.00 0.00 H new ATOM 0 HB THR A 36 7.424 -7.026 2.974 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.677 -7.900 0.352 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.383 -6.008 2.033 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.618 -4.782 2.407 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.351 -5.291 0.723 1.00 0.00 H new