USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 200 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 -147:sc= -0.316 USER MOD Set 1.2: A 18 CYS SG : rot 178:sc= -0.194 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.32! C(o=-5.5!,f=-9.3!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.64 K(o=-5.5,f=-6.3) USER MOD Single : A 11 LYS NZ :NH3+ -120:sc= -2.61 (180deg=-7.06!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.187 F(o=-2.2!,f=-0.19) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 119 N LYS A 11 12.335 -5.898 -1.567 1.00 0.00 N ATOM 120 CA LYS A 11 10.923 -6.239 -1.448 1.00 0.00 C ATOM 121 C LYS A 11 10.265 -6.318 -2.822 1.00 0.00 C ATOM 122 O LYS A 11 10.492 -5.479 -3.695 1.00 0.00 O ATOM 123 CB LYS A 11 10.198 -5.206 -0.583 1.00 0.00 C ATOM 124 CG LYS A 11 10.157 -5.570 0.892 1.00 0.00 C ATOM 125 CD LYS A 11 11.525 -5.431 1.538 1.00 0.00 C ATOM 126 CE LYS A 11 11.411 -5.058 3.008 1.00 0.00 C ATOM 127 NZ LYS A 11 11.251 -6.258 3.875 1.00 0.00 N ATOM 0 HA LYS A 11 10.850 -7.217 -0.972 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.689 -4.240 -0.697 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.178 -5.090 -0.949 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.443 -4.927 1.407 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.802 -6.594 1.005 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.072 -6.369 1.441 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.102 -4.670 1.012 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.300 -4.506 3.312 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.559 -4.392 3.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.352 -6.194 4.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.251 -7.115 3.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.039 -6.304 4.552 1.00 0.00 H new ATOM 141 N PRO A 12 9.429 -7.348 -3.021 1.00 0.00 N ATOM 142 CA PRO A 12 8.720 -7.558 -4.287 1.00 0.00 C ATOM 143 C PRO A 12 7.641 -6.509 -4.528 1.00 0.00 C ATOM 144 O PRO A 12 7.584 -5.896 -5.595 1.00 0.00 O ATOM 145 CB PRO A 12 8.090 -8.943 -4.114 1.00 0.00 C ATOM 146 CG PRO A 12 7.948 -9.113 -2.641 1.00 0.00 C ATOM 147 CD PRO A 12 9.111 -8.385 -2.026 1.00 0.00 C ATOM 0 HA PRO A 12 9.387 -7.482 -5.146 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.124 -9.004 -4.615 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.721 -9.721 -4.543 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.001 -8.702 -2.290 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.959 -10.168 -2.367 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.848 -7.950 -1.062 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.957 -9.051 -1.855 1.00 0.00 H new ATOM 155 N TYR A 13 6.787 -6.305 -3.532 1.00 0.00 N ATOM 156 CA TYR A 13 5.707 -5.330 -3.637 1.00 0.00 C ATOM 157 C TYR A 13 6.244 -3.907 -3.511 1.00 0.00 C ATOM 158 O TYR A 13 7.065 -3.618 -2.641 1.00 0.00 O ATOM 159 CB TYR A 13 4.653 -5.587 -2.559 1.00 0.00 C ATOM 160 CG TYR A 13 4.040 -6.967 -2.628 1.00 0.00 C ATOM 161 CD1 TYR A 13 2.952 -7.225 -3.452 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.550 -8.013 -1.868 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.389 -8.485 -3.518 1.00 0.00 C ATOM 164 CE2 TYR A 13 3.993 -9.276 -1.928 1.00 0.00 C ATOM 165 CZ TYR A 13 2.913 -9.507 -2.754 1.00 0.00 C ATOM 166 OH TYR A 13 2.355 -10.763 -2.817 1.00 0.00 O ATOM 0 H TYR A 13 6.821 -6.802 -2.642 1.00 0.00 H new ATOM 0 HA TYR A 13 5.247 -5.440 -4.619 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.108 -5.449 -1.578 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.862 -4.842 -2.651 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.539 -6.427 -4.051 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.396 -7.836 -1.220 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.543 -8.669 -4.164 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.401 -10.078 -1.331 1.00 0.00 H new ATOM 0 HH TYR A 13 2.842 -11.368 -2.219 1.00 0.00 H new ATOM 176 N GLU A 14 5.773 -3.024 -4.386 1.00 0.00 N ATOM 177 CA GLU A 14 6.206 -1.632 -4.373 1.00 0.00 C ATOM 178 C GLU A 14 5.015 -0.691 -4.536 1.00 0.00 C ATOM 179 O GLU A 14 4.065 -0.993 -5.259 1.00 0.00 O ATOM 180 CB GLU A 14 7.225 -1.381 -5.487 1.00 0.00 C ATOM 181 CG GLU A 14 8.668 -1.525 -5.034 1.00 0.00 C ATOM 182 CD GLU A 14 9.578 -2.025 -6.139 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.900 -1.231 -7.047 1.00 0.00 O ATOM 184 OE2 GLU A 14 9.969 -3.211 -6.095 1.00 0.00 O ATOM 0 H GLU A 14 5.092 -3.248 -5.112 1.00 0.00 H new ATOM 0 HA GLU A 14 6.676 -1.433 -3.410 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.038 -2.079 -6.303 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.076 -0.377 -5.885 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.031 -0.561 -4.677 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.713 -2.214 -4.191 1.00 0.00 H new ATOM 191 N CYS A 15 5.074 0.451 -3.860 1.00 0.00 N ATOM 192 CA CYS A 15 4.002 1.437 -3.928 1.00 0.00 C ATOM 193 C CYS A 15 4.064 2.218 -5.237 1.00 0.00 C ATOM 194 O CYS A 15 5.114 2.739 -5.613 1.00 0.00 O ATOM 195 CB CYS A 15 4.091 2.400 -2.742 1.00 0.00 C ATOM 196 SG CYS A 15 2.642 3.488 -2.557 1.00 0.00 S ATOM 0 H CYS A 15 5.853 0.717 -3.258 1.00 0.00 H new ATOM 0 HA CYS A 15 3.051 0.907 -3.886 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.217 1.822 -1.827 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.983 3.017 -2.855 1.00 0.00 H new ATOM 0 HG CYS A 15 3.019 4.636 -2.077 1.00 0.00 H new ATOM 201 N SER A 16 2.930 2.295 -5.927 1.00 0.00 N ATOM 202 CA SER A 16 2.855 3.009 -7.197 1.00 0.00 C ATOM 203 C SER A 16 2.651 4.503 -6.968 1.00 0.00 C ATOM 204 O SER A 16 2.505 5.272 -7.917 1.00 0.00 O ATOM 205 CB SER A 16 1.716 2.452 -8.052 1.00 0.00 C ATOM 206 OG SER A 16 0.454 2.828 -7.529 1.00 0.00 O ATOM 0 H SER A 16 2.051 1.872 -5.628 1.00 0.00 H new ATOM 0 HA SER A 16 3.799 2.865 -7.724 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.813 2.817 -9.074 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.787 1.365 -8.094 1.00 0.00 H new ATOM 0 HG SER A 16 -0.257 2.461 -8.095 1.00 0.00 H new ATOM 212 N GLU A 17 2.644 4.906 -5.701 1.00 0.00 N ATOM 213 CA GLU A 17 2.457 6.308 -5.347 1.00 0.00 C ATOM 214 C GLU A 17 3.794 6.973 -5.036 1.00 0.00 C ATOM 215 O GLU A 17 4.090 8.062 -5.531 1.00 0.00 O ATOM 216 CB GLU A 17 1.520 6.433 -4.144 1.00 0.00 C ATOM 217 CG GLU A 17 0.194 5.714 -4.327 1.00 0.00 C ATOM 218 CD GLU A 17 -0.835 6.564 -5.046 1.00 0.00 C ATOM 219 OE1 GLU A 17 -0.561 6.987 -6.189 1.00 0.00 O ATOM 220 OE2 GLU A 17 -1.915 6.806 -4.467 1.00 0.00 O ATOM 0 H GLU A 17 2.766 4.282 -4.903 1.00 0.00 H new ATOM 0 HA GLU A 17 2.009 6.815 -6.201 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.021 6.035 -3.261 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.328 7.489 -3.952 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.358 4.795 -4.890 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.196 5.425 -3.351 1.00 0.00 H new ATOM 227 N CYS A 18 4.600 6.312 -4.211 1.00 0.00 N ATOM 228 CA CYS A 18 5.905 6.838 -3.832 1.00 0.00 C ATOM 229 C CYS A 18 7.023 5.910 -4.301 1.00 0.00 C ATOM 230 O CYS A 18 8.093 6.364 -4.702 1.00 0.00 O ATOM 231 CB CYS A 18 5.983 7.022 -2.315 1.00 0.00 C ATOM 232 SG CYS A 18 5.708 5.491 -1.365 1.00 0.00 S ATOM 0 H CYS A 18 4.371 5.410 -3.792 1.00 0.00 H new ATOM 0 HA CYS A 18 6.033 7.806 -4.316 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.963 7.425 -2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.244 7.763 -2.011 1.00 0.00 H new ATOM 0 HG CYS A 18 5.837 5.739 -0.095 1.00 0.00 H new ATOM 237 N GLY A 19 6.764 4.607 -4.247 1.00 0.00 N ATOM 238 CA GLY A 19 7.756 3.636 -4.669 1.00 0.00 C ATOM 239 C GLY A 19 8.243 2.769 -3.524 1.00 0.00 C ATOM 240 O GLY A 19 9.222 2.035 -3.663 1.00 0.00 O ATOM 0 H GLY A 19 5.885 4.207 -3.919 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.331 3.001 -5.446 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.604 4.157 -5.112 1.00 0.00 H new ATOM 244 N LYS A 20 7.559 2.854 -2.388 1.00 0.00 N ATOM 245 CA LYS A 20 7.927 2.072 -1.213 1.00 0.00 C ATOM 246 C LYS A 20 8.097 0.599 -1.571 1.00 0.00 C ATOM 247 O LYS A 20 7.958 0.213 -2.731 1.00 0.00 O ATOM 248 CB LYS A 20 6.865 2.223 -0.122 1.00 0.00 C ATOM 249 CG LYS A 20 7.414 2.074 1.286 1.00 0.00 C ATOM 250 CD LYS A 20 6.621 2.902 2.284 1.00 0.00 C ATOM 251 CE LYS A 20 6.822 2.403 3.707 1.00 0.00 C ATOM 252 NZ LYS A 20 8.078 2.931 4.308 1.00 0.00 N ATOM 0 H LYS A 20 6.747 3.457 -2.256 1.00 0.00 H new ATOM 0 HA LYS A 20 8.879 2.449 -0.840 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.394 3.202 -0.218 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.086 1.478 -0.280 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.386 1.025 1.579 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.459 2.383 1.305 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.927 3.946 2.217 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.562 2.863 2.030 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.972 2.703 4.320 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.848 1.313 3.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.178 2.568 5.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.892 2.624 3.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.042 3.970 4.329 1.00 0.00 H new ATOM 266 N ALA A 21 8.397 -0.218 -0.567 1.00 0.00 N ATOM 267 CA ALA A 21 8.582 -1.649 -0.777 1.00 0.00 C ATOM 268 C ALA A 21 8.038 -2.451 0.401 1.00 0.00 C ATOM 269 O ALA A 21 8.101 -2.008 1.548 1.00 0.00 O ATOM 270 CB ALA A 21 10.054 -1.964 -0.998 1.00 0.00 C ATOM 0 H ALA A 21 8.517 0.086 0.399 1.00 0.00 H new ATOM 0 HA ALA A 21 8.023 -1.936 -1.668 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.177 -3.036 -1.153 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.413 -1.426 -1.875 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.627 -1.656 -0.124 1.00 0.00 H new ATOM 276 N PHE A 22 7.504 -3.633 0.111 1.00 0.00 N ATOM 277 CA PHE A 22 6.948 -4.496 1.146 1.00 0.00 C ATOM 278 C PHE A 22 7.184 -5.966 0.813 1.00 0.00 C ATOM 279 O PHE A 22 7.454 -6.317 -0.336 1.00 0.00 O ATOM 280 CB PHE A 22 5.450 -4.232 1.309 1.00 0.00 C ATOM 281 CG PHE A 22 5.126 -2.804 1.644 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.012 -1.852 0.643 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.935 -2.414 2.960 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.713 -0.538 0.948 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.635 -1.101 3.270 1.00 0.00 C ATOM 286 CZ PHE A 22 4.526 -0.161 2.264 1.00 0.00 C ATOM 0 H PHE A 22 7.445 -4.015 -0.833 1.00 0.00 H new ATOM 0 HA PHE A 22 7.454 -4.269 2.084 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.938 -4.505 0.386 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.058 -4.879 2.094 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.159 -2.141 -0.387 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.021 -3.144 3.752 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.626 0.194 0.158 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.486 -0.810 4.299 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.295 0.866 2.505 1.00 0.00 H new ATOM 296 N ILE A 23 7.080 -6.820 1.826 1.00 0.00 N ATOM 297 CA ILE A 23 7.282 -8.251 1.641 1.00 0.00 C ATOM 298 C ILE A 23 5.995 -8.934 1.190 1.00 0.00 C ATOM 299 O ILE A 23 6.019 -9.831 0.347 1.00 0.00 O ATOM 300 CB ILE A 23 7.778 -8.922 2.936 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.092 -8.285 3.394 1.00 0.00 C ATOM 302 CG2 ILE A 23 7.954 -10.418 2.723 1.00 0.00 C ATOM 303 CD1 ILE A 23 9.440 -8.588 4.835 1.00 0.00 C ATOM 0 H ILE A 23 6.857 -6.545 2.783 1.00 0.00 H new ATOM 0 HA ILE A 23 8.042 -8.365 0.868 1.00 0.00 H new ATOM 0 HB ILE A 23 7.031 -8.771 3.716 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.900 -8.636 2.752 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.028 -7.205 3.264 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.305 -10.878 3.647 1.00 0.00 H new ATOM 0 HG22 ILE A 23 6.999 -10.860 2.437 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.684 -10.589 1.932 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.383 -8.105 5.091 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.651 -8.212 5.487 1.00 0.00 H new ATOM 0 HD13 ILE A 23 9.537 -9.666 4.967 1.00 0.00 H new ATOM 315 N ARG A 24 4.873 -8.501 1.755 1.00 0.00 N ATOM 316 CA ARG A 24 3.575 -9.070 1.411 1.00 0.00 C ATOM 317 C ARG A 24 2.614 -7.984 0.938 1.00 0.00 C ATOM 318 O ARG A 24 2.578 -6.887 1.495 1.00 0.00 O ATOM 319 CB ARG A 24 2.980 -9.804 2.614 1.00 0.00 C ATOM 320 CG ARG A 24 3.899 -10.866 3.194 1.00 0.00 C ATOM 321 CD ARG A 24 3.124 -11.887 4.013 1.00 0.00 C ATOM 322 NE ARG A 24 4.010 -12.798 4.733 1.00 0.00 N ATOM 323 CZ ARG A 24 4.534 -13.893 4.193 1.00 0.00 C ATOM 324 NH1 ARG A 24 4.263 -14.211 2.935 1.00 0.00 N ATOM 325 NH2 ARG A 24 5.331 -14.672 4.913 1.00 0.00 N ATOM 0 H ARG A 24 4.836 -7.758 2.453 1.00 0.00 H new ATOM 0 HA ARG A 24 3.722 -9.781 0.598 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.742 -9.078 3.391 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.041 -10.271 2.316 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.428 -11.372 2.386 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.654 -10.392 3.821 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.481 -11.368 4.725 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.472 -12.461 3.354 1.00 0.00 H new ATOM 0 HE ARG A 24 4.239 -12.582 5.703 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.651 -13.614 2.379 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.667 -15.052 2.523 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.542 -14.430 5.881 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.733 -15.513 4.498 1.00 0.00 H new ATOM 339 N ASN A 25 1.836 -8.297 -0.093 1.00 0.00 N ATOM 340 CA ASN A 25 0.874 -7.347 -0.642 1.00 0.00 C ATOM 341 C ASN A 25 0.076 -6.676 0.472 1.00 0.00 C ATOM 342 O ASN A 25 0.026 -5.449 0.561 1.00 0.00 O ATOM 343 CB ASN A 25 -0.076 -8.053 -1.611 1.00 0.00 C ATOM 344 CG ASN A 25 -0.612 -7.119 -2.679 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.896 -5.881 -2.293 1.00 0.00 O flip ATOM 346 ND2 ASN A 25 -0.767 -7.507 -3.837 1.00 0.00 N flip ATOM 0 H ASN A 25 1.853 -9.201 -0.565 1.00 0.00 H new ATOM 0 HA ASN A 25 1.428 -6.579 -1.182 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.446 -8.883 -2.087 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.910 -8.479 -1.053 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.535 -8.468 -4.088 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.127 -6.867 -4.545 1.00 0.00 H new ATOM 353 N SER A 26 -0.545 -7.489 1.320 1.00 0.00 N ATOM 354 CA SER A 26 -1.343 -6.975 2.427 1.00 0.00 C ATOM 355 C SER A 26 -0.616 -5.839 3.139 1.00 0.00 C ATOM 356 O SER A 26 -1.241 -4.896 3.625 1.00 0.00 O ATOM 357 CB SER A 26 -1.658 -8.095 3.420 1.00 0.00 C ATOM 358 OG SER A 26 -0.473 -8.736 3.860 1.00 0.00 O ATOM 0 H SER A 26 -0.511 -8.507 1.262 1.00 0.00 H new ATOM 0 HA SER A 26 -2.277 -6.587 2.020 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.193 -7.686 4.277 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.318 -8.825 2.952 1.00 0.00 H new ATOM 0 HG SER A 26 -0.702 -9.447 4.495 1.00 0.00 H new ATOM 364 N GLN A 27 0.708 -5.936 3.197 1.00 0.00 N ATOM 365 CA GLN A 27 1.521 -4.917 3.850 1.00 0.00 C ATOM 366 C GLN A 27 1.482 -3.607 3.070 1.00 0.00 C ATOM 367 O GLN A 27 1.255 -2.539 3.641 1.00 0.00 O ATOM 368 CB GLN A 27 2.966 -5.399 3.989 1.00 0.00 C ATOM 369 CG GLN A 27 3.095 -6.742 4.691 1.00 0.00 C ATOM 370 CD GLN A 27 3.237 -6.604 6.194 1.00 0.00 C ATOM 371 OE1 GLN A 27 2.529 -5.819 6.826 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.154 -7.367 6.775 1.00 0.00 N ATOM 0 H GLN A 27 1.241 -6.710 2.800 1.00 0.00 H new ATOM 0 HA GLN A 27 1.108 -4.740 4.843 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.413 -5.472 2.997 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.537 -4.653 4.542 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.219 -7.350 4.467 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.961 -7.273 4.295 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.719 -8.004 6.213 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.294 -7.317 7.784 1.00 0.00 H new ATOM 381 N LEU A 28 1.706 -3.695 1.764 1.00 0.00 N ATOM 382 CA LEU A 28 1.697 -2.517 0.905 1.00 0.00 C ATOM 383 C LEU A 28 0.337 -1.826 0.941 1.00 0.00 C ATOM 384 O LEU A 28 0.238 -0.647 1.281 1.00 0.00 O ATOM 385 CB LEU A 28 2.045 -2.906 -0.533 1.00 0.00 C ATOM 386 CG LEU A 28 1.721 -1.868 -1.608 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.474 -0.573 -1.343 1.00 0.00 C ATOM 388 CD2 LEU A 28 2.054 -2.409 -2.990 1.00 0.00 C ATOM 0 H LEU A 28 1.896 -4.571 1.277 1.00 0.00 H new ATOM 0 HA LEU A 28 2.448 -1.821 1.279 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.111 -3.127 -0.580 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.517 -3.828 -0.776 1.00 0.00 H new ATOM 0 HG LEU A 28 0.652 -1.656 -1.572 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.231 0.154 -2.118 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.185 -0.176 -0.370 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.546 -0.768 -1.351 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.817 -1.657 -3.742 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.116 -2.650 -3.040 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.468 -3.309 -3.179 1.00 0.00 H new ATOM 400 N ILE A 29 -0.707 -2.569 0.591 1.00 0.00 N ATOM 401 CA ILE A 29 -2.061 -2.030 0.588 1.00 0.00 C ATOM 402 C ILE A 29 -2.276 -1.076 1.758 1.00 0.00 C ATOM 403 O ILE A 29 -2.756 0.043 1.581 1.00 0.00 O ATOM 404 CB ILE A 29 -3.115 -3.151 0.654 1.00 0.00 C ATOM 405 CG1 ILE A 29 -3.015 -4.048 -0.582 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.511 -2.560 0.774 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.837 -5.313 -0.478 1.00 0.00 C ATOM 0 H ILE A 29 -0.641 -3.546 0.306 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.181 -1.486 -0.349 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.922 -3.759 1.538 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.339 -3.485 -1.457 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.971 -4.315 -0.744 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.244 -3.365 0.819 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.575 -1.959 1.681 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.716 -1.931 -0.093 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.718 -5.900 -1.389 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.498 -5.898 0.377 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.888 -5.054 -0.347 1.00 0.00 H new ATOM 419 N VAL A 30 -1.915 -1.527 2.955 1.00 0.00 N ATOM 420 CA VAL A 30 -2.065 -0.713 4.156 1.00 0.00 C ATOM 421 C VAL A 30 -1.373 0.636 3.995 1.00 0.00 C ATOM 422 O VAL A 30 -1.884 1.665 4.438 1.00 0.00 O ATOM 423 CB VAL A 30 -1.491 -1.427 5.394 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.506 -0.501 6.600 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.270 -2.702 5.681 1.00 0.00 C ATOM 0 H VAL A 30 -1.517 -2.452 3.119 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.134 -0.556 4.300 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.456 -1.698 5.188 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.097 -1.023 7.465 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -0.901 0.381 6.389 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.531 -0.196 6.812 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.851 -3.194 6.559 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.315 -2.456 5.867 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.202 -3.371 4.823 1.00 0.00 H new ATOM 435 N HIS A 31 -0.207 0.625 3.358 1.00 0.00 N ATOM 436 CA HIS A 31 0.556 1.848 3.137 1.00 0.00 C ATOM 437 C HIS A 31 -0.106 2.716 2.071 1.00 0.00 C ATOM 438 O HIS A 31 0.144 3.919 1.994 1.00 0.00 O ATOM 439 CB HIS A 31 1.989 1.513 2.721 1.00 0.00 C ATOM 440 CG HIS A 31 2.770 2.702 2.254 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.370 3.595 3.117 1.00 0.00 N ATOM 442 CD2 HIS A 31 3.050 3.143 1.005 1.00 0.00 C ATOM 443 CE1 HIS A 31 3.984 4.534 2.419 1.00 0.00 C ATOM 444 NE2 HIS A 31 3.805 4.282 1.134 1.00 0.00 N ATOM 0 H HIS A 31 0.230 -0.218 2.985 1.00 0.00 H new ATOM 0 HA HIS A 31 0.579 2.406 4.073 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.507 1.057 3.565 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.963 0.770 1.924 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.737 2.684 0.079 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.538 5.366 2.829 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.169 4.843 0.363 1.00 0.00 H new ATOM 452 N GLN A 32 -0.951 2.098 1.252 1.00 0.00 N ATOM 453 CA GLN A 32 -1.647 2.815 0.190 1.00 0.00 C ATOM 454 C GLN A 32 -2.904 3.493 0.725 1.00 0.00 C ATOM 455 O GLN A 32 -3.368 4.489 0.170 1.00 0.00 O ATOM 456 CB GLN A 32 -2.013 1.858 -0.945 1.00 0.00 C ATOM 457 CG GLN A 32 -0.806 1.288 -1.673 1.00 0.00 C ATOM 458 CD GLN A 32 -1.189 0.504 -2.913 1.00 0.00 C ATOM 459 OE1 GLN A 32 -1.908 -0.492 -2.833 1.00 0.00 O ATOM 460 NE2 GLN A 32 -0.709 0.950 -4.068 1.00 0.00 N ATOM 0 H GLN A 32 -1.170 1.103 1.303 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.977 3.584 -0.195 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.604 1.037 -0.540 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.645 2.382 -1.662 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.138 2.102 -1.954 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.250 0.640 -0.995 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.116 1.780 -4.088 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.933 0.463 -4.936 1.00 0.00 H new ATOM 469 N ARG A 33 -3.452 2.945 1.805 1.00 0.00 N ATOM 470 CA ARG A 33 -4.657 3.496 2.414 1.00 0.00 C ATOM 471 C ARG A 33 -4.535 5.007 2.591 1.00 0.00 C ATOM 472 O ARG A 33 -5.469 5.755 2.303 1.00 0.00 O ATOM 473 CB ARG A 33 -4.920 2.833 3.767 1.00 0.00 C ATOM 474 CG ARG A 33 -5.114 1.328 3.680 1.00 0.00 C ATOM 475 CD ARG A 33 -5.434 0.728 5.040 1.00 0.00 C ATOM 476 NE ARG A 33 -5.933 -0.641 4.930 1.00 0.00 N ATOM 477 CZ ARG A 33 -7.205 -0.943 4.696 1.00 0.00 C ATOM 478 NH1 ARG A 33 -8.102 0.022 4.546 1.00 0.00 N ATOM 479 NH2 ARG A 33 -7.582 -2.212 4.610 1.00 0.00 N ATOM 0 H ARG A 33 -3.081 2.120 2.276 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.496 3.292 1.748 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.085 3.045 4.435 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.808 3.280 4.215 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.922 1.104 2.983 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.211 0.866 3.281 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.538 0.739 5.661 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.178 1.346 5.543 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.268 -1.407 5.039 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.816 0.999 4.610 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.078 -0.213 4.366 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.895 -2.957 4.724 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.559 -2.443 4.430 1.00 0.00 H new ATOM 493 N THR A 34 -3.375 5.450 3.068 1.00 0.00 N ATOM 494 CA THR A 34 -3.131 6.870 3.286 1.00 0.00 C ATOM 495 C THR A 34 -3.044 7.622 1.963 1.00 0.00 C ATOM 496 O THR A 34 -3.524 8.750 1.846 1.00 0.00 O ATOM 497 CB THR A 34 -1.832 7.101 4.081 1.00 0.00 C ATOM 498 OG1 THR A 34 -1.659 8.498 4.342 1.00 0.00 O ATOM 499 CG2 THR A 34 -0.628 6.570 3.317 1.00 0.00 C ATOM 0 H THR A 34 -2.590 4.845 3.310 1.00 0.00 H new ATOM 0 HA THR A 34 -3.974 7.251 3.863 1.00 0.00 H new ATOM 0 HB THR A 34 -1.910 6.562 5.025 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.832 8.636 4.849 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.278 6.744 3.898 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.749 5.500 3.146 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.549 7.084 2.359 1.00 0.00 H new ATOM 507 N HIS A 35 -2.430 6.990 0.968 1.00 0.00 N ATOM 508 CA HIS A 35 -2.282 7.600 -0.349 1.00 0.00 C ATOM 509 C HIS A 35 -3.643 7.833 -0.996 1.00 0.00 C ATOM 510 O HIS A 35 -3.868 8.857 -1.642 1.00 0.00 O ATOM 511 CB HIS A 35 -1.420 6.715 -1.250 1.00 0.00 C ATOM 512 CG HIS A 35 0.043 7.026 -1.173 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.595 8.183 -1.683 1.00 0.00 N ATOM 514 CD2 HIS A 35 1.070 6.324 -0.640 1.00 0.00 C ATOM 515 CE1 HIS A 35 1.898 8.178 -1.468 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.212 7.061 -0.836 1.00 0.00 N ATOM 0 H HIS A 35 -2.027 6.056 1.048 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.790 8.565 -0.222 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.576 5.671 -0.977 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.753 6.828 -2.282 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.004 5.363 -0.151 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.589 8.955 -1.759 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.150 6.790 -0.542 1.00 0.00 H new