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 152:sc= -1.5 (180deg=-2.78!) 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 -16:sc= -5.23! USER MOD Single : A 31 ASN : amide:sc= -1.92 K(o=-1.9,f=-20!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.0069) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.502 USER MOD Single : A 37 THR OG1 : rot 4:sc= 0.978 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 -6.789 -3.799 1.083 1.00 0.00 N ATOM 143 CA PRO A 14 -8.217 -4.073 0.782 1.00 0.00 C ATOM 144 C PRO A 14 -8.578 -3.573 -0.621 1.00 0.00 C ATOM 145 O PRO A 14 -7.719 -3.333 -1.445 1.00 0.00 O ATOM 146 CB PRO A 14 -8.969 -3.290 1.853 1.00 0.00 C ATOM 147 CG PRO A 14 -8.036 -2.195 2.265 1.00 0.00 C ATOM 148 CD PRO A 14 -6.632 -2.702 2.050 1.00 0.00 C ATOM 0 HA PRO A 14 -8.459 -5.136 0.793 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.903 -2.886 1.463 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.227 -3.927 2.699 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.215 -1.295 1.676 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.193 -1.928 3.310 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.981 -1.919 1.662 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.188 -3.053 2.982 1.00 0.00 H new ATOM 156 N ALA A 15 -9.845 -3.421 -0.900 1.00 0.00 N ATOM 157 CA ALA A 15 -10.260 -2.944 -2.251 1.00 0.00 C ATOM 158 C ALA A 15 -9.974 -1.447 -2.404 1.00 0.00 C ATOM 159 O ALA A 15 -9.589 -0.779 -1.465 1.00 0.00 O ATOM 160 CB ALA A 15 -11.765 -3.210 -2.318 1.00 0.00 C ATOM 0 H ALA A 15 -10.610 -3.606 -0.251 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.717 -3.450 -3.049 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.149 -2.886 -3.285 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.952 -4.277 -2.193 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.268 -2.658 -1.524 1.00 0.00 H new ATOM 166 N GLY A 16 -10.160 -0.916 -3.582 1.00 0.00 N ATOM 167 CA GLY A 16 -9.899 0.535 -3.802 1.00 0.00 C ATOM 168 C GLY A 16 -8.413 0.839 -3.572 1.00 0.00 C ATOM 169 O GLY A 16 -8.023 1.981 -3.428 1.00 0.00 O ATOM 0 H GLY A 16 -10.483 -1.427 -4.404 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.184 0.815 -4.816 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.510 1.130 -3.124 1.00 0.00 H new ATOM 173 N TRP A 17 -7.582 -0.167 -3.532 1.00 0.00 N ATOM 174 CA TRP A 17 -6.128 0.075 -3.305 1.00 0.00 C ATOM 175 C TRP A 17 -5.326 -0.233 -4.569 1.00 0.00 C ATOM 176 O TRP A 17 -5.657 -1.128 -5.321 1.00 0.00 O ATOM 177 CB TRP A 17 -5.752 -0.893 -2.190 1.00 0.00 C ATOM 178 CG TRP A 17 -5.822 -0.181 -0.884 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.877 -0.202 -0.040 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.817 0.664 -0.268 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.577 0.575 1.064 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.314 1.131 0.970 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.532 1.062 -0.662 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.556 1.968 1.789 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.769 1.902 0.157 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.278 2.355 1.379 1.00 0.00 C ATOM 0 H TRP A 17 -7.847 -1.145 -3.647 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.917 1.113 -3.048 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.429 -1.747 -2.189 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.747 -1.282 -2.353 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.801 -0.737 -0.201 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.209 0.720 1.851 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.128 0.718 -1.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -4.954 2.314 2.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.780 2.203 -0.156 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.683 3.004 2.005 1.00 0.00 H new ATOM 197 N GLU A 18 -4.270 0.498 -4.813 1.00 0.00 N ATOM 198 CA GLU A 18 -3.459 0.231 -6.035 1.00 0.00 C ATOM 199 C GLU A 18 -1.961 0.244 -5.723 1.00 0.00 C ATOM 200 O GLU A 18 -1.331 1.287 -5.729 1.00 0.00 O ATOM 201 CB GLU A 18 -3.791 1.370 -6.998 1.00 0.00 C ATOM 202 CG GLU A 18 -4.637 0.835 -8.154 1.00 0.00 C ATOM 203 CD GLU A 18 -6.120 1.042 -7.842 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.559 0.571 -6.805 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.792 1.670 -8.644 1.00 0.00 O ATOM 0 H GLU A 18 -3.937 1.261 -4.224 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.688 -0.751 -6.449 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.331 2.158 -6.473 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.873 1.815 -7.382 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.374 1.349 -9.079 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.432 -0.224 -8.309 1.00 0.00 H new ATOM 212 N MET A 19 -1.370 -0.900 -5.482 1.00 0.00 N ATOM 213 CA MET A 19 0.091 -0.914 -5.219 1.00 0.00 C ATOM 214 C MET A 19 0.810 -0.498 -6.495 1.00 0.00 C ATOM 215 O MET A 19 0.604 -1.063 -7.550 1.00 0.00 O ATOM 216 CB MET A 19 0.462 -2.350 -4.849 1.00 0.00 C ATOM 217 CG MET A 19 0.027 -3.318 -5.957 1.00 0.00 C ATOM 218 SD MET A 19 -0.451 -4.905 -5.226 1.00 0.00 S ATOM 219 CE MET A 19 -1.763 -4.282 -4.145 1.00 0.00 C ATOM 0 H MET A 19 -1.832 -1.809 -5.457 1.00 0.00 H new ATOM 0 HA MET A 19 0.371 -0.232 -4.416 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.538 -2.426 -4.693 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.016 -2.625 -3.909 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.810 -2.896 -6.514 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.841 -3.464 -6.667 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.504 -5.065 -3.983 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.335 -3.984 -3.188 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.242 -3.421 -4.612 1.00 0.00 H new ATOM 229 N ALA A 20 1.637 0.492 -6.410 1.00 0.00 N ATOM 230 CA ALA A 20 2.359 0.962 -7.618 1.00 0.00 C ATOM 231 C ALA A 20 3.656 1.634 -7.162 1.00 0.00 C ATOM 232 O ALA A 20 4.196 1.273 -6.134 1.00 0.00 O ATOM 233 CB ALA A 20 1.378 1.937 -8.280 1.00 0.00 C ATOM 0 H ALA A 20 1.848 1.002 -5.552 1.00 0.00 H new ATOM 0 HA ALA A 20 2.647 0.180 -8.320 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.824 2.341 -9.189 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.456 1.412 -8.531 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.155 2.752 -7.592 1.00 0.00 H new ATOM 239 N LYS A 21 4.178 2.590 -7.882 1.00 0.00 N ATOM 240 CA LYS A 21 5.444 3.223 -7.417 1.00 0.00 C ATOM 241 C LYS A 21 5.326 4.741 -7.364 1.00 0.00 C ATOM 242 O LYS A 21 4.471 5.336 -7.989 1.00 0.00 O ATOM 243 CB LYS A 21 6.507 2.786 -8.429 1.00 0.00 C ATOM 244 CG LYS A 21 7.842 3.459 -8.100 1.00 0.00 C ATOM 245 CD LYS A 21 8.874 3.086 -9.167 1.00 0.00 C ATOM 246 CE LYS A 21 8.516 3.774 -10.486 1.00 0.00 C ATOM 247 NZ LYS A 21 9.762 3.709 -11.299 1.00 0.00 N ATOM 0 H LYS A 21 3.793 2.954 -8.754 1.00 0.00 H new ATOM 0 HA LYS A 21 5.696 2.914 -6.403 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.620 1.702 -8.407 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.193 3.053 -9.438 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.717 4.541 -8.061 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.189 3.143 -7.116 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.871 3.389 -8.846 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.897 2.005 -9.303 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.691 3.267 -10.986 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.204 4.805 -10.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.599 4.161 -12.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.528 4.206 -10.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.031 2.715 -11.444 1.00 0.00 H new ATOM 261 N THR A 22 6.183 5.368 -6.605 1.00 0.00 N ATOM 262 CA THR A 22 6.121 6.857 -6.496 1.00 0.00 C ATOM 263 C THR A 22 7.463 7.494 -6.868 1.00 0.00 C ATOM 264 O THR A 22 8.414 6.823 -7.215 1.00 0.00 O ATOM 265 CB THR A 22 5.744 7.176 -5.036 1.00 0.00 C ATOM 266 OG1 THR A 22 6.095 8.522 -4.751 1.00 0.00 O ATOM 267 CG2 THR A 22 6.471 6.248 -4.047 1.00 0.00 C ATOM 0 H THR A 22 6.919 4.920 -6.059 1.00 0.00 H new ATOM 0 HA THR A 22 5.384 7.266 -7.187 1.00 0.00 H new ATOM 0 HB THR A 22 4.671 7.023 -4.920 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.857 8.733 -3.824 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.180 6.503 -3.028 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.200 5.213 -4.253 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.548 6.370 -4.158 1.00 0.00 H new ATOM 304 N GLN A 26 10.402 3.718 -4.943 1.00 0.00 N ATOM 305 CA GLN A 26 9.920 2.531 -4.183 1.00 0.00 C ATOM 306 C GLN A 26 8.448 2.261 -4.508 1.00 0.00 C ATOM 307 O GLN A 26 7.737 3.129 -5.002 1.00 0.00 O ATOM 308 CB GLN A 26 10.083 2.908 -2.711 1.00 0.00 C ATOM 309 CG GLN A 26 11.571 3.035 -2.380 1.00 0.00 C ATOM 310 CD GLN A 26 11.953 1.986 -1.335 1.00 0.00 C ATOM 311 OE1 GLN A 26 11.874 2.234 -0.149 1.00 0.00 O ATOM 312 NE2 GLN A 26 12.366 0.811 -1.728 1.00 0.00 N ATOM 0 HA GLN A 26 10.474 1.626 -4.434 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.572 3.849 -2.507 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.622 2.151 -2.077 1.00 0.00 H new ATOM 0 HG2 GLN A 26 12.168 2.899 -3.282 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.786 4.035 -2.003 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.433 0.601 -2.724 1.00 0.00 H new ATOM 0 HE22 GLN A 26 12.621 0.104 -1.039 1.00 0.00 H new ATOM 321 N ARG A 27 7.981 1.067 -4.237 1.00 0.00 N ATOM 322 CA ARG A 27 6.557 0.753 -4.531 1.00 0.00 C ATOM 323 C ARG A 27 5.659 1.320 -3.454 1.00 0.00 C ATOM 324 O ARG A 27 5.709 0.921 -2.308 1.00 0.00 O ATOM 325 CB ARG A 27 6.423 -0.771 -4.543 1.00 0.00 C ATOM 326 CG ARG A 27 6.201 -1.225 -5.983 1.00 0.00 C ATOM 327 CD ARG A 27 7.553 -1.448 -6.664 1.00 0.00 C ATOM 328 NE ARG A 27 7.257 -2.348 -7.818 1.00 0.00 N ATOM 329 CZ ARG A 27 7.015 -3.626 -7.632 1.00 0.00 C ATOM 330 NH1 ARG A 27 7.025 -4.147 -6.430 1.00 0.00 N ATOM 331 NH2 ARG A 27 6.759 -4.387 -8.660 1.00 0.00 N ATOM 0 H ARG A 27 8.522 0.305 -3.828 1.00 0.00 H new ATOM 0 HA ARG A 27 6.264 1.188 -5.487 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.321 -1.234 -4.134 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.589 -1.083 -3.914 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.618 -2.146 -5.999 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.627 -0.475 -6.527 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.987 -0.506 -6.999 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.269 -1.904 -5.981 1.00 0.00 H new ATOM 0 HE ARG A 27 7.242 -1.966 -8.763 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.223 -3.558 -5.621 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.835 -5.141 -6.303 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.748 -3.989 -9.599 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.570 -5.380 -8.525 1.00 0.00 H new ATOM 345 N TYR A 28 4.809 2.218 -3.824 1.00 0.00 N ATOM 346 CA TYR A 28 3.869 2.777 -2.825 1.00 0.00 C ATOM 347 C TYR A 28 2.492 2.212 -3.079 1.00 0.00 C ATOM 348 O TYR A 28 2.266 1.490 -4.030 1.00 0.00 O ATOM 349 CB TYR A 28 3.919 4.313 -2.951 1.00 0.00 C ATOM 350 CG TYR A 28 3.071 4.854 -4.098 1.00 0.00 C ATOM 351 CD1 TYR A 28 2.787 4.076 -5.229 1.00 0.00 C ATOM 352 CD2 TYR A 28 2.604 6.174 -4.033 1.00 0.00 C ATOM 353 CE1 TYR A 28 2.048 4.614 -6.284 1.00 0.00 C ATOM 354 CE2 TYR A 28 1.856 6.704 -5.085 1.00 0.00 C ATOM 355 CZ TYR A 28 1.581 5.927 -6.213 1.00 0.00 C ATOM 356 OH TYR A 28 0.862 6.461 -7.260 1.00 0.00 O ATOM 0 H TYR A 28 4.721 2.591 -4.769 1.00 0.00 H new ATOM 0 HA TYR A 28 4.139 2.507 -1.804 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.579 4.758 -2.016 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.953 4.625 -3.095 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.141 3.057 -5.284 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.823 6.782 -3.168 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.837 4.013 -7.156 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.489 7.718 -5.027 1.00 0.00 H new ATOM 0 HH TYR A 28 0.984 5.905 -8.058 1.00 0.00 H new ATOM 366 N PHE A 29 1.583 2.513 -2.225 1.00 0.00 N ATOM 367 CA PHE A 29 0.229 1.975 -2.393 1.00 0.00 C ATOM 368 C PHE A 29 -0.757 3.125 -2.456 1.00 0.00 C ATOM 369 O PHE A 29 -1.069 3.776 -1.472 1.00 0.00 O ATOM 370 CB PHE A 29 0.058 1.049 -1.194 1.00 0.00 C ATOM 371 CG PHE A 29 1.052 -0.081 -1.384 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.416 0.111 -1.103 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.618 -1.301 -1.899 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.330 -0.924 -1.334 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.534 -2.334 -2.134 1.00 0.00 C ATOM 376 CZ PHE A 29 2.889 -2.145 -1.852 1.00 0.00 C ATOM 0 H PHE A 29 1.719 3.113 -1.411 1.00 0.00 H new ATOM 0 HA PHE A 29 0.057 1.419 -3.315 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.248 1.581 -0.262 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.961 0.666 -1.141 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.759 1.056 -0.709 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.429 -1.450 -2.118 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.377 -0.779 -1.112 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.192 -3.277 -2.534 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.595 -2.942 -2.034 1.00 0.00 H new ATOM 386 N LEU A 30 -1.206 3.392 -3.648 1.00 0.00 N ATOM 387 CA LEU A 30 -2.147 4.512 -3.893 1.00 0.00 C ATOM 388 C LEU A 30 -3.547 4.126 -3.412 1.00 0.00 C ATOM 389 O LEU A 30 -4.203 3.268 -3.976 1.00 0.00 O ATOM 390 CB LEU A 30 -2.084 4.689 -5.418 1.00 0.00 C ATOM 391 CG LEU A 30 -2.100 6.166 -5.827 1.00 0.00 C ATOM 392 CD1 LEU A 30 -1.052 6.965 -5.050 1.00 0.00 C ATOM 393 CD2 LEU A 30 -1.777 6.259 -7.315 1.00 0.00 C ATOM 0 H LEU A 30 -0.952 2.865 -4.483 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.900 5.432 -3.364 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.179 4.217 -5.800 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.929 4.177 -5.877 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.085 6.579 -5.609 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.086 8.009 -5.361 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.261 6.897 -3.982 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.061 6.559 -5.252 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.784 7.304 -7.624 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.791 5.832 -7.501 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.525 5.707 -7.885 1.00 0.00 H new ATOM 405 N ASN A 31 -3.994 4.753 -2.359 1.00 0.00 N ATOM 406 CA ASN A 31 -5.340 4.443 -1.805 1.00 0.00 C ATOM 407 C ASN A 31 -6.401 5.298 -2.495 1.00 0.00 C ATOM 408 O ASN A 31 -6.497 6.491 -2.263 1.00 0.00 O ATOM 409 CB ASN A 31 -5.239 4.806 -0.323 1.00 0.00 C ATOM 410 CG ASN A 31 -6.555 4.486 0.378 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.610 4.550 -0.220 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.530 4.145 1.633 1.00 0.00 N ATOM 0 H ASN A 31 -3.478 5.474 -1.855 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.626 3.402 -1.955 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.424 4.251 0.142 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.006 5.865 -0.214 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.400 3.930 2.120 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.641 4.093 2.130 1.00 0.00 H new ATOM 419 N HIS A 32 -7.197 4.696 -3.341 1.00 0.00 N ATOM 420 CA HIS A 32 -8.259 5.465 -4.052 1.00 0.00 C ATOM 421 C HIS A 32 -9.498 5.631 -3.159 1.00 0.00 C ATOM 422 O HIS A 32 -10.455 6.279 -3.534 1.00 0.00 O ATOM 423 CB HIS A 32 -8.596 4.623 -5.283 1.00 0.00 C ATOM 424 CG HIS A 32 -8.354 5.433 -6.527 1.00 0.00 C ATOM 425 ND1 HIS A 32 -9.130 6.530 -6.858 1.00 0.00 N ATOM 426 CD2 HIS A 32 -7.424 5.314 -7.531 1.00 0.00 C ATOM 427 CE1 HIS A 32 -8.660 7.027 -8.017 1.00 0.00 C ATOM 428 NE2 HIS A 32 -7.619 6.322 -8.471 1.00 0.00 N ATOM 0 H HIS A 32 -7.156 3.703 -3.570 1.00 0.00 H new ATOM 0 HA HIS A 32 -7.929 6.469 -4.317 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.984 3.721 -5.299 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.637 4.301 -5.243 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.658 4.554 -7.583 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -9.073 7.890 -8.519 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -7.083 6.487 -9.323 1.00 0.00 H new ATOM 436 N ILE A 33 -9.484 5.069 -1.979 1.00 0.00 N ATOM 437 CA ILE A 33 -10.667 5.221 -1.071 1.00 0.00 C ATOM 438 C ILE A 33 -10.465 6.479 -0.242 1.00 0.00 C ATOM 439 O ILE A 33 -11.216 7.431 -0.327 1.00 0.00 O ATOM 440 CB ILE A 33 -10.722 3.990 -0.132 1.00 0.00 C ATOM 441 CG1 ILE A 33 -10.029 2.763 -0.763 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.193 3.667 0.153 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.338 1.493 0.042 1.00 0.00 C ATOM 0 H ILE A 33 -8.714 4.515 -1.604 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.593 5.292 -1.641 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.192 4.225 0.791 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.365 2.638 -1.792 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -8.952 2.925 -0.797 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.254 2.802 0.813 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.667 4.524 0.632 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.705 3.445 -0.783 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -9.840 0.640 -0.419 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -9.979 1.614 1.064 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.415 1.322 0.054 1.00 0.00 H new ATOM 455 N ASP A 34 -9.433 6.489 0.548 1.00 0.00 N ATOM 456 CA ASP A 34 -9.140 7.687 1.383 1.00 0.00 C ATOM 457 C ASP A 34 -8.184 8.628 0.637 1.00 0.00 C ATOM 458 O ASP A 34 -7.636 9.550 1.209 1.00 0.00 O ATOM 459 CB ASP A 34 -8.478 7.139 2.646 1.00 0.00 C ATOM 460 CG ASP A 34 -9.524 7.011 3.757 1.00 0.00 C ATOM 461 OD1 ASP A 34 -10.522 6.348 3.530 1.00 0.00 O ATOM 462 OD2 ASP A 34 -9.308 7.580 4.814 1.00 0.00 O ATOM 0 H ASP A 34 -8.775 5.717 0.654 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.037 8.261 1.613 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -8.029 6.167 2.441 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.673 7.802 2.964 1.00 0.00 H new ATOM 467 N GLN A 35 -7.975 8.402 -0.639 1.00 0.00 N ATOM 468 CA GLN A 35 -7.052 9.280 -1.419 1.00 0.00 C ATOM 469 C GLN A 35 -5.727 9.463 -0.675 1.00 0.00 C ATOM 470 O GLN A 35 -5.450 10.515 -0.135 1.00 0.00 O ATOM 471 CB GLN A 35 -7.783 10.617 -1.546 1.00 0.00 C ATOM 472 CG GLN A 35 -9.164 10.391 -2.165 1.00 0.00 C ATOM 473 CD GLN A 35 -9.649 11.688 -2.816 1.00 0.00 C ATOM 474 OE1 GLN A 35 -9.359 12.766 -2.338 1.00 0.00 O ATOM 475 NE2 GLN A 35 -10.382 11.627 -3.895 1.00 0.00 N ATOM 0 H GLN A 35 -8.405 7.646 -1.172 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.810 8.853 -2.392 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.885 11.082 -0.565 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.204 11.302 -2.165 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.116 9.595 -2.908 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.870 10.070 -1.399 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.625 10.721 -4.296 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.711 12.485 -4.337 1.00 0.00 H new ATOM 484 N THR A 36 -4.907 8.448 -0.641 1.00 0.00 N ATOM 485 CA THR A 36 -3.599 8.581 0.075 1.00 0.00 C ATOM 486 C THR A 36 -2.566 7.621 -0.517 1.00 0.00 C ATOM 487 O THR A 36 -2.855 6.860 -1.415 1.00 0.00 O ATOM 488 CB THR A 36 -3.883 8.216 1.538 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.272 8.345 1.815 1.00 0.00 O ATOM 490 CG2 THR A 36 -3.092 9.147 2.458 1.00 0.00 C ATOM 0 H THR A 36 -5.080 7.540 -1.072 1.00 0.00 H new ATOM 0 HA THR A 36 -3.194 9.589 -0.018 1.00 0.00 H new ATOM 0 HB THR A 36 -3.581 7.183 1.711 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.442 8.108 2.751 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.293 8.888 3.498 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.026 9.038 2.257 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.392 10.179 2.276 1.00 0.00 H new ATOM 498 N THR A 37 -1.359 7.653 -0.015 1.00 0.00 N ATOM 499 CA THR A 37 -0.304 6.739 -0.548 1.00 0.00 C ATOM 500 C THR A 37 0.578 6.224 0.585 1.00 0.00 C ATOM 501 O THR A 37 1.277 6.979 1.230 1.00 0.00 O ATOM 502 CB THR A 37 0.547 7.583 -1.502 1.00 0.00 C ATOM 503 OG1 THR A 37 1.308 8.515 -0.749 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.345 8.331 -2.488 1.00 0.00 C ATOM 0 H THR A 37 -1.058 8.271 0.739 1.00 0.00 H new ATOM 0 HA THR A 37 -0.750 5.878 -1.046 1.00 0.00 H new ATOM 0 HB THR A 37 1.213 6.926 -2.061 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.162 8.359 0.208 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.274 8.926 -3.159 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.925 7.615 -3.069 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.022 8.987 -1.941 1.00 0.00 H new ATOM 512 N THR A 38 0.582 4.943 0.811 1.00 0.00 N ATOM 513 CA THR A 38 1.460 4.393 1.884 1.00 0.00 C ATOM 514 C THR A 38 2.545 3.534 1.232 1.00 0.00 C ATOM 515 O THR A 38 2.337 2.973 0.179 1.00 0.00 O ATOM 516 CB THR A 38 0.549 3.555 2.789 1.00 0.00 C ATOM 517 OG1 THR A 38 1.289 3.107 3.915 1.00 0.00 O ATOM 518 CG2 THR A 38 0.013 2.348 2.021 1.00 0.00 C ATOM 0 H THR A 38 0.022 4.256 0.306 1.00 0.00 H new ATOM 0 HA THR A 38 1.957 5.169 2.467 1.00 0.00 H new ATOM 0 HB THR A 38 -0.290 4.168 3.118 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.709 2.572 4.496 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.633 1.760 2.673 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.558 2.690 1.158 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.847 1.732 1.684 1.00 0.00 H new ATOM 526 N TRP A 39 3.697 3.436 1.829 1.00 0.00 N ATOM 527 CA TRP A 39 4.777 2.616 1.204 1.00 0.00 C ATOM 528 C TRP A 39 4.646 1.157 1.648 1.00 0.00 C ATOM 529 O TRP A 39 4.923 0.243 0.897 1.00 0.00 O ATOM 530 CB TRP A 39 6.102 3.207 1.706 1.00 0.00 C ATOM 531 CG TRP A 39 6.125 4.700 1.539 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.570 5.584 2.402 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.737 5.497 0.479 1.00 0.00 C ATOM 534 NE1 TRP A 39 5.802 6.867 1.940 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.517 6.866 0.763 1.00 0.00 C ATOM 536 CE3 TRP A 39 7.454 5.174 -0.689 1.00 0.00 C ATOM 537 CZ2 TRP A 39 6.993 7.874 -0.074 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.933 6.186 -1.533 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.705 7.533 -1.225 1.00 0.00 C ATOM 0 H TRP A 39 3.940 3.882 2.714 1.00 0.00 H new ATOM 0 HA TRP A 39 4.720 2.636 0.116 1.00 0.00 H new ATOM 0 HB2 TRP A 39 6.242 2.953 2.757 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.933 2.764 1.157 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.034 5.329 3.304 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.482 7.712 2.414 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.636 4.139 -0.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.812 8.911 0.166 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.481 5.925 -2.426 1.00 0.00 H new ATOM 0 HH2 TRP A 39 8.080 8.307 -1.878 1.00 0.00 H new