USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 182 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 Single : A 19 MET CE :methyl 160:sc= -1.66 (180deg=-2.47!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot 15:sc= -6.15! USER MOD Single : A 31 ASN : amide:sc= -2.19! C(o=-2.2!,f=-21!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.0068) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -1.17 USER MOD Single : A 37 THR OG1 : rot 9:sc= 0.997 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 -6.772 -4.235 0.676 1.00 0.00 N ATOM 143 CA PRO A 14 -8.194 -4.526 0.356 1.00 0.00 C ATOM 144 C PRO A 14 -8.570 -3.934 -1.006 1.00 0.00 C ATOM 145 O PRO A 14 -7.719 -3.611 -1.810 1.00 0.00 O ATOM 146 CB PRO A 14 -8.963 -3.841 1.482 1.00 0.00 C ATOM 147 CG PRO A 14 -8.060 -2.753 1.967 1.00 0.00 C ATOM 148 CD PRO A 14 -6.644 -3.210 1.723 1.00 0.00 C ATOM 0 HA PRO A 14 -8.408 -5.593 0.290 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.910 -3.437 1.123 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.199 -4.543 2.282 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.261 -1.821 1.438 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.225 -2.559 3.027 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.010 -2.385 1.398 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.196 -3.619 2.628 1.00 0.00 H new ATOM 156 N ALA A 15 -9.841 -3.796 -1.274 1.00 0.00 N ATOM 157 CA ALA A 15 -10.272 -3.230 -2.586 1.00 0.00 C ATOM 158 C ALA A 15 -10.027 -1.718 -2.624 1.00 0.00 C ATOM 159 O ALA A 15 -9.685 -1.109 -1.630 1.00 0.00 O ATOM 160 CB ALA A 15 -11.768 -3.532 -2.674 1.00 0.00 C ATOM 0 H ALA A 15 -10.600 -4.051 -0.641 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.717 -3.659 -3.420 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.162 -3.146 -3.614 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.925 -4.610 -2.630 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.285 -3.056 -1.841 1.00 0.00 H new ATOM 166 N GLY A 16 -10.200 -1.110 -3.766 1.00 0.00 N ATOM 167 CA GLY A 16 -9.977 0.361 -3.873 1.00 0.00 C ATOM 168 C GLY A 16 -8.502 0.688 -3.610 1.00 0.00 C ATOM 169 O GLY A 16 -8.141 1.828 -3.395 1.00 0.00 O ATOM 0 H GLY A 16 -10.486 -1.569 -4.631 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.264 0.709 -4.865 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.608 0.886 -3.156 1.00 0.00 H new ATOM 173 N TRP A 17 -7.646 -0.300 -3.617 1.00 0.00 N ATOM 174 CA TRP A 17 -6.201 -0.035 -3.360 1.00 0.00 C ATOM 175 C TRP A 17 -5.375 -0.286 -4.624 1.00 0.00 C ATOM 176 O TRP A 17 -5.694 -1.143 -5.423 1.00 0.00 O ATOM 177 CB TRP A 17 -5.819 -1.031 -2.271 1.00 0.00 C ATOM 178 CG TRP A 17 -5.936 -0.370 -0.943 1.00 0.00 C ATOM 179 CD1 TRP A 17 -7.012 -0.440 -0.129 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.961 0.463 -0.266 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.755 0.299 1.013 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.499 0.876 0.974 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.673 0.896 -0.608 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.775 1.692 1.847 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.945 1.714 0.261 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.492 2.112 1.486 1.00 0.00 C ATOM 0 H TRP A 17 -7.885 -1.277 -3.789 1.00 0.00 H new ATOM 0 HA TRP A 17 -6.016 0.998 -3.065 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.470 -1.904 -2.315 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.800 -1.385 -2.426 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.923 -0.983 -0.335 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.411 0.405 1.787 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.239 0.595 -1.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.203 1.995 2.791 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.953 2.041 -0.015 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.923 2.743 2.152 1.00 0.00 H new ATOM 197 N GLU A 18 -4.313 0.453 -4.816 1.00 0.00 N ATOM 198 CA GLU A 18 -3.481 0.239 -6.037 1.00 0.00 C ATOM 199 C GLU A 18 -1.990 0.328 -5.721 1.00 0.00 C ATOM 200 O GLU A 18 -1.428 1.409 -5.698 1.00 0.00 O ATOM 201 CB GLU A 18 -3.849 1.380 -6.986 1.00 0.00 C ATOM 202 CG GLU A 18 -3.939 0.849 -8.418 1.00 0.00 C ATOM 203 CD GLU A 18 -2.600 0.224 -8.818 1.00 0.00 C ATOM 204 OE1 GLU A 18 -1.670 0.972 -9.066 1.00 0.00 O ATOM 205 OE2 GLU A 18 -2.530 -0.993 -8.870 1.00 0.00 O ATOM 0 H GLU A 18 -3.988 1.188 -4.187 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.667 -0.749 -6.458 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.802 1.819 -6.690 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.101 2.171 -6.927 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.735 0.108 -8.493 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.193 1.659 -9.102 1.00 0.00 H new ATOM 212 N MET A 19 -1.319 -0.783 -5.520 1.00 0.00 N ATOM 213 CA MET A 19 0.141 -0.688 -5.272 1.00 0.00 C ATOM 214 C MET A 19 0.775 -0.077 -6.510 1.00 0.00 C ATOM 215 O MET A 19 0.712 -0.625 -7.593 1.00 0.00 O ATOM 216 CB MET A 19 0.663 -2.100 -5.057 1.00 0.00 C ATOM 217 CG MET A 19 0.266 -3.001 -6.230 1.00 0.00 C ATOM 218 SD MET A 19 -0.104 -4.665 -5.619 1.00 0.00 S ATOM 219 CE MET A 19 -1.466 -4.214 -4.517 1.00 0.00 C ATOM 0 H MET A 19 -1.713 -1.724 -5.518 1.00 0.00 H new ATOM 0 HA MET A 19 0.372 -0.076 -4.400 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.748 -2.082 -4.955 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.263 -2.505 -4.128 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.604 -2.588 -6.741 1.00 0.00 H new ATOM 0 HG3 MET A 19 1.074 -3.042 -6.960 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.072 -5.096 -4.307 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.064 -3.820 -3.584 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.085 -3.454 -4.995 1.00 0.00 H new ATOM 229 N ALA A 20 1.356 1.061 -6.363 1.00 0.00 N ATOM 230 CA ALA A 20 1.971 1.736 -7.530 1.00 0.00 C ATOM 231 C ALA A 20 3.373 2.208 -7.161 1.00 0.00 C ATOM 232 O ALA A 20 3.909 1.817 -6.142 1.00 0.00 O ATOM 233 CB ALA A 20 1.032 2.909 -7.826 1.00 0.00 C ATOM 0 H ALA A 20 1.436 1.564 -5.479 1.00 0.00 H new ATOM 0 HA ALA A 20 2.084 1.090 -8.401 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.409 3.470 -8.681 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.036 2.529 -8.052 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.982 3.563 -6.956 1.00 0.00 H new ATOM 239 N LYS A 21 3.989 3.023 -7.972 1.00 0.00 N ATOM 240 CA LYS A 21 5.365 3.472 -7.628 1.00 0.00 C ATOM 241 C LYS A 21 5.452 4.990 -7.529 1.00 0.00 C ATOM 242 O LYS A 21 4.903 5.718 -8.332 1.00 0.00 O ATOM 243 CB LYS A 21 6.255 2.947 -8.753 1.00 0.00 C ATOM 244 CG LYS A 21 7.626 2.571 -8.186 1.00 0.00 C ATOM 245 CD LYS A 21 8.403 1.759 -9.224 1.00 0.00 C ATOM 246 CE LYS A 21 9.894 2.083 -9.115 1.00 0.00 C ATOM 247 NZ LYS A 21 10.486 1.590 -10.390 1.00 0.00 N ATOM 0 H LYS A 21 3.607 3.392 -8.843 1.00 0.00 H new ATOM 0 HA LYS A 21 5.673 3.093 -6.653 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.793 2.078 -9.221 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.366 3.706 -9.528 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.182 3.471 -7.923 1.00 0.00 H new ATOM 0 HG3 LYS A 21 7.506 1.991 -7.271 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.239 0.693 -9.064 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.042 1.990 -10.226 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.058 3.153 -8.991 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.344 1.590 -8.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.509 1.776 -10.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.320 0.567 -10.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.043 2.082 -11.192 1.00 0.00 H new ATOM 261 N THR A 22 6.145 5.465 -6.533 1.00 0.00 N ATOM 262 CA THR A 22 6.282 6.933 -6.347 1.00 0.00 C ATOM 263 C THR A 22 7.752 7.302 -6.161 1.00 0.00 C ATOM 264 O THR A 22 8.638 6.535 -6.480 1.00 0.00 O ATOM 265 CB THR A 22 5.503 7.239 -5.071 1.00 0.00 C ATOM 266 OG1 THR A 22 5.601 8.633 -4.789 1.00 0.00 O ATOM 267 CG2 THR A 22 6.100 6.423 -3.914 1.00 0.00 C ATOM 0 H THR A 22 6.625 4.895 -5.836 1.00 0.00 H new ATOM 0 HA THR A 22 5.911 7.495 -7.204 1.00 0.00 H new ATOM 0 HB THR A 22 4.454 6.972 -5.195 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.101 8.837 -3.971 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.550 6.635 -2.997 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.027 5.360 -4.143 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.147 6.694 -3.780 1.00 0.00 H new ATOM 304 N GLN A 26 10.528 3.332 -5.408 1.00 0.00 N ATOM 305 CA GLN A 26 9.859 2.736 -4.214 1.00 0.00 C ATOM 306 C GLN A 26 8.383 2.460 -4.519 1.00 0.00 C ATOM 307 O GLN A 26 7.682 3.304 -5.048 1.00 0.00 O ATOM 308 CB GLN A 26 9.988 3.792 -3.116 1.00 0.00 C ATOM 309 CG GLN A 26 11.054 3.353 -2.109 1.00 0.00 C ATOM 310 CD GLN A 26 10.374 2.853 -0.832 1.00 0.00 C ATOM 311 OE1 GLN A 26 10.093 3.624 0.062 1.00 0.00 O ATOM 312 NE2 GLN A 26 10.096 1.583 -0.711 1.00 0.00 N ATOM 0 HA GLN A 26 10.308 1.787 -3.921 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.258 4.754 -3.552 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.031 3.928 -2.613 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.672 2.564 -2.538 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.717 4.187 -1.878 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.332 0.935 -1.463 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.642 1.239 0.135 1.00 0.00 H new ATOM 321 N ARG A 27 7.904 1.287 -4.192 1.00 0.00 N ATOM 322 CA ARG A 27 6.472 0.978 -4.470 1.00 0.00 C ATOM 323 C ARG A 27 5.585 1.506 -3.359 1.00 0.00 C ATOM 324 O ARG A 27 5.732 1.148 -2.206 1.00 0.00 O ATOM 325 CB ARG A 27 6.354 -0.545 -4.524 1.00 0.00 C ATOM 326 CG ARG A 27 6.153 -0.970 -5.977 1.00 0.00 C ATOM 327 CD ARG A 27 7.512 -1.100 -6.666 1.00 0.00 C ATOM 328 NE ARG A 27 7.977 -2.480 -6.339 1.00 0.00 N ATOM 329 CZ ARG A 27 9.201 -2.863 -6.623 1.00 0.00 C ATOM 330 NH1 ARG A 27 10.049 -2.048 -7.200 1.00 0.00 N ATOM 331 NH2 ARG A 27 9.579 -4.076 -6.324 1.00 0.00 N ATOM 0 H ARG A 27 8.437 0.538 -3.749 1.00 0.00 H new ATOM 0 HA ARG A 27 6.157 1.444 -5.404 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.252 -1.008 -4.116 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.516 -0.881 -3.913 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.621 -1.920 -6.018 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.538 -0.237 -6.499 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.424 -0.957 -7.743 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.213 -0.350 -6.301 1.00 0.00 H new ATOM 0 HE ARG A 27 7.336 -3.134 -5.889 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.763 -1.098 -7.436 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.995 -2.364 -7.413 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.926 -4.717 -5.874 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.527 -4.383 -6.541 1.00 0.00 H new ATOM 345 N TYR A 28 4.632 2.317 -3.700 1.00 0.00 N ATOM 346 CA TYR A 28 3.703 2.821 -2.663 1.00 0.00 C ATOM 347 C TYR A 28 2.343 2.200 -2.909 1.00 0.00 C ATOM 348 O TYR A 28 2.160 1.425 -3.828 1.00 0.00 O ATOM 349 CB TYR A 28 3.668 4.356 -2.793 1.00 0.00 C ATOM 350 CG TYR A 28 2.832 4.783 -3.984 1.00 0.00 C ATOM 351 CD1 TYR A 28 3.389 4.773 -5.265 1.00 0.00 C ATOM 352 CD2 TYR A 28 1.498 5.183 -3.806 1.00 0.00 C ATOM 353 CE1 TYR A 28 2.623 5.162 -6.364 1.00 0.00 C ATOM 354 CE2 TYR A 28 0.737 5.573 -4.910 1.00 0.00 C ATOM 355 CZ TYR A 28 1.303 5.561 -6.190 1.00 0.00 C ATOM 356 OH TYR A 28 0.567 5.947 -7.285 1.00 0.00 O ATOM 0 H TYR A 28 4.456 2.652 -4.647 1.00 0.00 H new ATOM 0 HA TYR A 28 4.016 2.559 -1.652 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.258 4.792 -1.882 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.683 4.738 -2.901 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.414 4.464 -5.405 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.062 5.189 -2.818 1.00 0.00 H new ATOM 0 HE1 TYR A 28 3.057 5.153 -7.353 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.289 5.884 -4.776 1.00 0.00 H new ATOM 0 HH TYR A 28 1.024 5.661 -8.104 1.00 0.00 H new ATOM 366 N PHE A 29 1.400 2.519 -2.097 1.00 0.00 N ATOM 367 CA PHE A 29 0.064 1.934 -2.279 1.00 0.00 C ATOM 368 C PHE A 29 -0.960 3.050 -2.345 1.00 0.00 C ATOM 369 O PHE A 29 -1.354 3.640 -1.355 1.00 0.00 O ATOM 370 CB PHE A 29 -0.084 0.988 -1.092 1.00 0.00 C ATOM 371 CG PHE A 29 0.967 -0.085 -1.283 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.296 0.134 -0.882 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.624 -1.277 -1.925 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.269 -0.843 -1.128 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.595 -2.256 -2.160 1.00 0.00 C ATOM 376 CZ PHE A 29 2.917 -2.039 -1.766 1.00 0.00 C ATOM 0 H PHE A 29 1.495 3.162 -1.311 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.083 1.379 -3.206 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.064 1.517 -0.150 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.084 0.554 -1.060 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.567 1.054 -0.385 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.395 -1.444 -2.241 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.292 -0.674 -0.825 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.322 -3.181 -2.647 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.667 -2.793 -1.953 1.00 0.00 H new ATOM 386 N LEU A 30 -1.346 3.358 -3.551 1.00 0.00 N ATOM 387 CA LEU A 30 -2.312 4.456 -3.798 1.00 0.00 C ATOM 388 C LEU A 30 -3.699 4.051 -3.295 1.00 0.00 C ATOM 389 O LEU A 30 -4.338 3.168 -3.838 1.00 0.00 O ATOM 390 CB LEU A 30 -2.281 4.614 -5.333 1.00 0.00 C ATOM 391 CG LEU A 30 -2.762 5.997 -5.830 1.00 0.00 C ATOM 392 CD1 LEU A 30 -2.540 7.122 -4.811 1.00 0.00 C ATOM 393 CD2 LEU A 30 -2.013 6.348 -7.110 1.00 0.00 C ATOM 0 H LEU A 30 -1.023 2.882 -4.393 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.070 5.386 -3.284 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.263 4.446 -5.685 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.905 3.841 -5.781 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.837 5.918 -5.995 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.900 8.064 -5.225 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.086 6.896 -3.895 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.476 7.207 -4.588 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.344 7.322 -7.470 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.942 6.381 -6.908 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.216 5.593 -7.869 1.00 0.00 H new ATOM 405 N ASN A 31 -4.158 4.684 -2.252 1.00 0.00 N ATOM 406 CA ASN A 31 -5.496 4.341 -1.694 1.00 0.00 C ATOM 407 C ASN A 31 -6.583 5.160 -2.391 1.00 0.00 C ATOM 408 O ASN A 31 -6.707 6.353 -2.178 1.00 0.00 O ATOM 409 CB ASN A 31 -5.413 4.713 -0.213 1.00 0.00 C ATOM 410 CG ASN A 31 -6.728 4.364 0.479 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.787 4.477 -0.104 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.697 3.942 1.710 1.00 0.00 N ATOM 0 H ASN A 31 -3.662 5.427 -1.760 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.748 3.290 -1.838 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.589 4.179 0.260 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.206 5.778 -0.107 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.565 3.704 2.190 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.804 3.849 2.195 1.00 0.00 H new ATOM 419 N HIS A 32 -7.371 4.523 -3.217 1.00 0.00 N ATOM 420 CA HIS A 32 -8.460 5.250 -3.932 1.00 0.00 C ATOM 421 C HIS A 32 -9.681 5.424 -3.018 1.00 0.00 C ATOM 422 O HIS A 32 -10.643 6.072 -3.378 1.00 0.00 O ATOM 423 CB HIS A 32 -8.809 4.361 -5.126 1.00 0.00 C ATOM 424 CG HIS A 32 -8.639 5.141 -6.400 1.00 0.00 C ATOM 425 ND1 HIS A 32 -9.468 6.200 -6.736 1.00 0.00 N ATOM 426 CD2 HIS A 32 -7.740 5.029 -7.433 1.00 0.00 C ATOM 427 CE1 HIS A 32 -9.056 6.678 -7.924 1.00 0.00 C ATOM 428 NE2 HIS A 32 -8.005 5.999 -8.393 1.00 0.00 N ATOM 0 H HIS A 32 -7.307 3.527 -3.428 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.153 6.250 -4.239 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.166 3.481 -5.138 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.836 4.005 -5.040 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.947 4.298 -7.491 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.518 7.509 -8.436 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -7.505 6.158 -9.267 1.00 0.00 H new ATOM 436 N ILE A 33 -9.647 4.863 -1.836 1.00 0.00 N ATOM 437 CA ILE A 33 -10.812 5.021 -0.906 1.00 0.00 C ATOM 438 C ILE A 33 -10.564 6.247 -0.039 1.00 0.00 C ATOM 439 O ILE A 33 -11.297 7.215 -0.076 1.00 0.00 O ATOM 440 CB ILE A 33 -10.891 3.762 -0.006 1.00 0.00 C ATOM 441 CG1 ILE A 33 -10.192 2.547 -0.655 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.369 3.437 0.237 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.498 1.265 0.129 1.00 0.00 C ATOM 0 H ILE A 33 -8.872 4.307 -1.475 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.743 5.139 -1.461 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.377 3.969 0.933 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.526 2.437 -1.687 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.115 2.713 -0.684 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.448 2.553 0.869 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.851 4.281 0.731 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.861 3.246 -0.717 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -9.997 0.421 -0.344 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.141 1.371 1.154 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.574 1.091 0.136 1.00 0.00 H new ATOM 455 N ASP A 34 -9.516 6.212 0.730 1.00 0.00 N ATOM 456 CA ASP A 34 -9.185 7.377 1.596 1.00 0.00 C ATOM 457 C ASP A 34 -8.398 8.426 0.795 1.00 0.00 C ATOM 458 O ASP A 34 -7.934 9.409 1.337 1.00 0.00 O ATOM 459 CB ASP A 34 -8.323 6.804 2.720 1.00 0.00 C ATOM 460 CG ASP A 34 -8.123 7.866 3.802 1.00 0.00 C ATOM 461 OD1 ASP A 34 -8.992 8.711 3.942 1.00 0.00 O ATOM 462 OD2 ASP A 34 -7.106 7.816 4.474 1.00 0.00 O ATOM 0 H ASP A 34 -8.871 5.425 0.798 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.077 7.873 1.980 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.801 5.922 3.146 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.358 6.485 2.326 1.00 0.00 H new ATOM 467 N GLN A 35 -8.245 8.226 -0.492 1.00 0.00 N ATOM 468 CA GLN A 35 -7.489 9.213 -1.316 1.00 0.00 C ATOM 469 C GLN A 35 -6.123 9.495 -0.690 1.00 0.00 C ATOM 470 O GLN A 35 -5.860 10.583 -0.217 1.00 0.00 O ATOM 471 CB GLN A 35 -8.353 10.476 -1.311 1.00 0.00 C ATOM 472 CG GLN A 35 -9.738 10.149 -1.872 1.00 0.00 C ATOM 473 CD GLN A 35 -10.731 11.230 -1.438 1.00 0.00 C ATOM 474 OE1 GLN A 35 -11.248 11.190 -0.340 1.00 0.00 O ATOM 475 NE2 GLN A 35 -11.022 12.200 -2.261 1.00 0.00 N ATOM 0 H GLN A 35 -8.611 7.423 -1.004 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.303 8.849 -2.326 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.442 10.864 -0.296 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.881 11.255 -1.910 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.698 10.092 -2.960 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.066 9.173 -1.514 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.588 12.234 -3.183 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.684 12.924 -1.982 1.00 0.00 H new ATOM 484 N THR A 36 -5.246 8.526 -0.681 1.00 0.00 N ATOM 485 CA THR A 36 -3.897 8.758 -0.078 1.00 0.00 C ATOM 486 C THR A 36 -2.879 7.757 -0.631 1.00 0.00 C ATOM 487 O THR A 36 -3.186 6.950 -1.484 1.00 0.00 O ATOM 488 CB THR A 36 -4.078 8.547 1.429 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.418 8.845 1.802 1.00 0.00 O ATOM 490 CG2 THR A 36 -3.121 9.464 2.190 1.00 0.00 C ATOM 0 H THR A 36 -5.401 7.592 -1.061 1.00 0.00 H new ATOM 0 HA THR A 36 -3.523 9.755 -0.309 1.00 0.00 H new ATOM 0 HB THR A 36 -3.861 7.507 1.674 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.528 8.707 2.766 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.249 9.315 3.262 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.094 9.230 1.911 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.337 10.503 1.940 1.00 0.00 H new ATOM 498 N THR A 37 -1.667 7.804 -0.144 1.00 0.00 N ATOM 499 CA THR A 37 -0.623 6.856 -0.631 1.00 0.00 C ATOM 500 C THR A 37 0.244 6.373 0.530 1.00 0.00 C ATOM 501 O THR A 37 0.936 7.148 1.161 1.00 0.00 O ATOM 502 CB THR A 37 0.242 7.657 -1.607 1.00 0.00 C ATOM 503 OG1 THR A 37 0.945 8.665 -0.893 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.634 8.306 -2.674 1.00 0.00 C ATOM 0 H THR A 37 -1.355 8.460 0.572 1.00 0.00 H new ATOM 0 HA THR A 37 -1.073 5.980 -1.098 1.00 0.00 H new ATOM 0 HB THR A 37 0.951 6.985 -2.091 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.823 8.529 0.070 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.008 8.873 -3.363 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.171 7.533 -3.224 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.350 8.976 -2.199 1.00 0.00 H new ATOM 512 N THR A 38 0.239 5.099 0.803 1.00 0.00 N ATOM 513 CA THR A 38 1.097 4.583 1.908 1.00 0.00 C ATOM 514 C THR A 38 2.202 3.711 1.309 1.00 0.00 C ATOM 515 O THR A 38 1.996 3.037 0.322 1.00 0.00 O ATOM 516 CB THR A 38 0.170 3.772 2.823 1.00 0.00 C ATOM 517 OG1 THR A 38 0.878 3.397 3.995 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.318 2.516 2.100 1.00 0.00 C ATOM 0 H THR A 38 -0.316 4.397 0.314 1.00 0.00 H new ATOM 0 HA THR A 38 1.580 5.379 2.475 1.00 0.00 H new ATOM 0 HB THR A 38 -0.691 4.384 3.091 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.288 2.880 4.582 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.975 1.949 2.759 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.865 2.803 1.202 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.538 1.900 1.823 1.00 0.00 H new ATOM 526 N TRP A 39 3.370 3.721 1.882 1.00 0.00 N ATOM 527 CA TRP A 39 4.473 2.891 1.315 1.00 0.00 C ATOM 528 C TRP A 39 4.342 1.446 1.804 1.00 0.00 C ATOM 529 O TRP A 39 4.466 0.509 1.041 1.00 0.00 O ATOM 530 CB TRP A 39 5.779 3.511 1.832 1.00 0.00 C ATOM 531 CG TRP A 39 5.806 4.997 1.606 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.237 5.918 2.421 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.447 5.753 0.530 1.00 0.00 C ATOM 534 NE1 TRP A 39 5.479 7.181 1.914 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.222 7.133 0.757 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.191 5.386 -0.608 1.00 0.00 C ATOM 537 CZ2 TRP A 39 6.718 8.107 -0.105 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.691 6.367 -1.476 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.457 7.725 -1.225 1.00 0.00 C ATOM 0 H TRP A 39 3.611 4.262 2.712 1.00 0.00 H new ATOM 0 HA TRP A 39 4.446 2.874 0.225 1.00 0.00 H new ATOM 0 HB2 TRP A 39 5.887 3.301 2.896 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.628 3.049 1.328 1.00 0.00 H new ATOM 0 HD1 TRP A 39 4.683 5.700 3.322 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.147 8.044 2.345 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.378 4.342 -0.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.532 9.152 0.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.261 6.073 -2.345 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.848 8.475 -1.897 1.00 0.00 H new