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 161:sc= -1.33 (180deg=-2.27!) 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= -0.139 X(o=-0.14,f=-0.017) USER MOD Single : A 28 TYR OH : rot 15:sc= -4.69! USER MOD Single : A 31 ASN : amide:sc= -2.79! C(o=-2.8!,f=-23!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.274 K(o=-0.27,f=-2.6!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.97 USER MOD Single : A 37 THR OG1 : rot 59:sc= 1.2 USER MOD Single : A 38 THR OG1 : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 -6.276 -4.671 0.183 1.00 0.00 N ATOM 143 CA PRO A 14 -7.752 -4.769 0.088 1.00 0.00 C ATOM 144 C PRO A 14 -8.263 -4.009 -1.139 1.00 0.00 C ATOM 145 O PRO A 14 -7.504 -3.393 -1.859 1.00 0.00 O ATOM 146 CB PRO A 14 -8.241 -4.132 1.385 1.00 0.00 C ATOM 147 CG PRO A 14 -7.140 -3.213 1.811 1.00 0.00 C ATOM 148 CD PRO A 14 -5.850 -3.771 1.266 1.00 0.00 C ATOM 0 HA PRO A 14 -8.109 -5.792 -0.030 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.171 -3.586 1.229 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.439 -4.888 2.145 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.313 -2.206 1.432 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.098 -3.142 2.898 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.199 -2.980 0.894 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.292 -4.307 2.034 1.00 0.00 H new ATOM 156 N ALA A 15 -9.542 -4.057 -1.391 1.00 0.00 N ATOM 157 CA ALA A 15 -10.099 -3.348 -2.580 1.00 0.00 C ATOM 158 C ALA A 15 -9.916 -1.833 -2.444 1.00 0.00 C ATOM 159 O ALA A 15 -9.747 -1.312 -1.358 1.00 0.00 O ATOM 160 CB ALA A 15 -11.584 -3.706 -2.594 1.00 0.00 C ATOM 0 H ALA A 15 -10.227 -4.557 -0.825 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.595 -3.642 -3.501 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.067 -3.221 -3.442 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.697 -4.787 -2.681 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.049 -3.366 -1.669 1.00 0.00 H new ATOM 166 N GLY A 16 -9.953 -1.126 -3.540 1.00 0.00 N ATOM 167 CA GLY A 16 -9.787 0.356 -3.485 1.00 0.00 C ATOM 168 C GLY A 16 -8.314 0.707 -3.259 1.00 0.00 C ATOM 169 O GLY A 16 -7.988 1.781 -2.798 1.00 0.00 O ATOM 0 H GLY A 16 -10.091 -1.511 -4.474 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.138 0.805 -4.414 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.396 0.769 -2.681 1.00 0.00 H new ATOM 173 N TRP A 17 -7.422 -0.192 -3.574 1.00 0.00 N ATOM 174 CA TRP A 17 -5.972 0.095 -3.368 1.00 0.00 C ATOM 175 C TRP A 17 -5.189 -0.081 -4.670 1.00 0.00 C ATOM 176 O TRP A 17 -5.527 -0.898 -5.503 1.00 0.00 O ATOM 177 CB TRP A 17 -5.518 -0.935 -2.341 1.00 0.00 C ATOM 178 CG TRP A 17 -5.690 -0.369 -0.976 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.792 -0.511 -0.208 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.752 0.430 -0.209 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.586 0.150 0.992 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.340 0.745 1.037 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.459 0.903 -0.475 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.661 1.508 1.990 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.774 1.669 0.477 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.371 1.971 1.706 1.00 0.00 C ATOM 0 H TRP A 17 -7.633 -1.111 -3.964 1.00 0.00 H new ATOM 0 HA TRP A 17 -5.803 1.120 -3.039 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.100 -1.851 -2.444 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.474 -1.200 -2.510 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.686 -1.051 -0.484 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.269 0.192 1.748 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -2.988 0.675 -1.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.127 1.738 2.937 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.779 2.029 0.261 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.836 2.561 2.435 1.00 0.00 H new ATOM 197 N GLU A 18 -4.141 0.677 -4.850 1.00 0.00 N ATOM 198 CA GLU A 18 -3.338 0.540 -6.099 1.00 0.00 C ATOM 199 C GLU A 18 -1.839 0.589 -5.796 1.00 0.00 C ATOM 200 O GLU A 18 -1.248 1.656 -5.756 1.00 0.00 O ATOM 201 CB GLU A 18 -3.722 1.743 -6.960 1.00 0.00 C ATOM 202 CG GLU A 18 -4.408 1.260 -8.238 1.00 0.00 C ATOM 203 CD GLU A 18 -5.913 1.120 -7.991 1.00 0.00 C ATOM 204 OE1 GLU A 18 -6.298 1.030 -6.837 1.00 0.00 O ATOM 205 OE2 GLU A 18 -6.652 1.104 -8.961 1.00 0.00 O ATOM 0 H GLU A 18 -3.808 1.381 -4.191 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.536 -0.412 -6.592 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.388 2.403 -6.404 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.834 2.323 -7.209 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.226 1.965 -9.049 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.989 0.303 -8.548 1.00 0.00 H new ATOM 212 N MET A 19 -1.202 -0.542 -5.608 1.00 0.00 N ATOM 213 CA MET A 19 0.258 -0.501 -5.354 1.00 0.00 C ATOM 214 C MET A 19 0.935 0.111 -6.570 1.00 0.00 C ATOM 215 O MET A 19 0.840 -0.393 -7.671 1.00 0.00 O ATOM 216 CB MET A 19 0.730 -1.939 -5.156 1.00 0.00 C ATOM 217 CG MET A 19 0.294 -2.814 -6.338 1.00 0.00 C ATOM 218 SD MET A 19 -0.097 -4.479 -5.746 1.00 0.00 S ATOM 219 CE MET A 19 -1.460 -4.026 -4.643 1.00 0.00 C ATOM 0 H MET A 19 -1.626 -1.470 -5.620 1.00 0.00 H new ATOM 0 HA MET A 19 0.499 0.093 -4.473 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.815 -1.962 -5.060 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.319 -2.339 -4.229 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.577 -2.376 -6.826 1.00 0.00 H new ATOM 0 HG3 MET A 19 1.088 -2.859 -7.083 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.065 -4.908 -4.431 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.057 -3.630 -3.711 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.079 -3.268 -5.122 1.00 0.00 H new ATOM 229 N ALA A 20 1.599 1.200 -6.381 1.00 0.00 N ATOM 230 CA ALA A 20 2.272 1.869 -7.522 1.00 0.00 C ATOM 231 C ALA A 20 3.665 2.314 -7.094 1.00 0.00 C ATOM 232 O ALA A 20 4.185 1.854 -6.096 1.00 0.00 O ATOM 233 CB ALA A 20 1.375 3.067 -7.846 1.00 0.00 C ATOM 0 H ALA A 20 1.709 1.665 -5.480 1.00 0.00 H new ATOM 0 HA ALA A 20 2.402 1.223 -8.390 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.798 3.623 -8.683 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.379 2.714 -8.112 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.309 3.718 -6.974 1.00 0.00 H new ATOM 239 N LYS A 21 4.284 3.195 -7.826 1.00 0.00 N ATOM 240 CA LYS A 21 5.647 3.636 -7.423 1.00 0.00 C ATOM 241 C LYS A 21 5.722 5.154 -7.318 1.00 0.00 C ATOM 242 O LYS A 21 5.174 5.878 -8.127 1.00 0.00 O ATOM 243 CB LYS A 21 6.581 3.115 -8.515 1.00 0.00 C ATOM 244 CG LYS A 21 6.799 1.613 -8.326 1.00 0.00 C ATOM 245 CD LYS A 21 8.133 1.208 -8.955 1.00 0.00 C ATOM 246 CE LYS A 21 7.918 0.862 -10.429 1.00 0.00 C ATOM 247 NZ LYS A 21 9.189 0.212 -10.859 1.00 0.00 N ATOM 0 H LYS A 21 3.913 3.624 -8.674 1.00 0.00 H new ATOM 0 HA LYS A 21 5.921 3.251 -6.441 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.153 3.310 -9.498 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.535 3.640 -8.473 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.795 1.365 -7.265 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.983 1.056 -8.787 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.853 2.022 -8.863 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.551 0.351 -8.427 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.068 0.192 -10.558 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.712 1.755 -11.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.120 -0.055 -11.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.979 0.876 -10.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.355 -0.639 -10.285 1.00 0.00 H new ATOM 261 N THR A 22 6.399 5.638 -6.317 1.00 0.00 N ATOM 262 CA THR A 22 6.515 7.111 -6.139 1.00 0.00 C ATOM 263 C THR A 22 7.962 7.508 -5.857 1.00 0.00 C ATOM 264 O THR A 22 8.887 6.759 -6.105 1.00 0.00 O ATOM 265 CB THR A 22 5.640 7.423 -4.925 1.00 0.00 C ATOM 266 OG1 THR A 22 5.727 8.811 -4.636 1.00 0.00 O ATOM 267 CG2 THR A 22 6.139 6.614 -3.725 1.00 0.00 C ATOM 0 H THR A 22 6.878 5.077 -5.613 1.00 0.00 H new ATOM 0 HA THR A 22 6.206 7.657 -7.031 1.00 0.00 H new ATOM 0 HB THR A 22 4.603 7.159 -5.134 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.167 9.019 -3.859 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.519 6.832 -2.856 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.081 5.550 -3.954 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.173 6.883 -3.510 1.00 0.00 H new ATOM 304 N GLN A 26 10.461 3.456 -5.175 1.00 0.00 N ATOM 305 CA GLN A 26 9.825 2.719 -4.041 1.00 0.00 C ATOM 306 C GLN A 26 8.350 2.433 -4.349 1.00 0.00 C ATOM 307 O GLN A 26 7.634 3.286 -4.846 1.00 0.00 O ATOM 308 CB GLN A 26 9.949 3.658 -2.840 1.00 0.00 C ATOM 309 CG GLN A 26 9.764 2.860 -1.548 1.00 0.00 C ATOM 310 CD GLN A 26 11.110 2.734 -0.830 1.00 0.00 C ATOM 311 OE1 GLN A 26 11.190 2.905 0.371 1.00 0.00 O ATOM 312 NE2 GLN A 26 12.177 2.438 -1.519 1.00 0.00 N ATOM 0 HA GLN A 26 10.301 1.756 -3.859 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.925 4.144 -2.844 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.200 4.447 -2.903 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.040 3.356 -0.902 1.00 0.00 H new ATOM 0 HG3 GLN A 26 9.365 1.871 -1.773 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.110 2.295 -2.527 1.00 0.00 H new ATOM 0 HE22 GLN A 26 13.079 2.350 -1.050 1.00 0.00 H new ATOM 321 N ARG A 27 7.891 1.242 -4.063 1.00 0.00 N ATOM 322 CA ARG A 27 6.467 0.914 -4.349 1.00 0.00 C ATOM 323 C ARG A 27 5.557 1.460 -3.262 1.00 0.00 C ATOM 324 O ARG A 27 5.604 1.029 -2.126 1.00 0.00 O ATOM 325 CB ARG A 27 6.365 -0.613 -4.366 1.00 0.00 C ATOM 326 CG ARG A 27 5.903 -1.068 -5.748 1.00 0.00 C ATOM 327 CD ARG A 27 4.842 -2.160 -5.597 1.00 0.00 C ATOM 328 NE ARG A 27 5.355 -3.306 -6.405 1.00 0.00 N ATOM 329 CZ ARG A 27 4.795 -4.491 -6.328 1.00 0.00 C ATOM 330 NH1 ARG A 27 3.767 -4.702 -5.542 1.00 0.00 N ATOM 331 NH2 ARG A 27 5.265 -5.473 -7.046 1.00 0.00 N ATOM 0 H ARG A 27 8.438 0.489 -3.647 1.00 0.00 H new ATOM 0 HA ARG A 27 6.160 1.356 -5.297 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.332 -1.057 -4.128 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.662 -0.951 -3.604 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.495 -0.223 -6.303 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.750 -1.446 -6.320 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.710 -2.441 -4.552 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.872 -1.822 -5.962 1.00 0.00 H new ATOM 0 HE ARG A 27 6.152 -3.166 -7.026 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.391 -3.939 -4.979 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.344 -5.629 -5.494 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.063 -5.318 -7.662 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.835 -6.396 -6.991 1.00 0.00 H new ATOM 345 N TYR A 28 4.694 2.364 -3.607 1.00 0.00 N ATOM 346 CA TYR A 28 3.748 2.884 -2.594 1.00 0.00 C ATOM 347 C TYR A 28 2.384 2.281 -2.879 1.00 0.00 C ATOM 348 O TYR A 28 2.217 1.511 -3.806 1.00 0.00 O ATOM 349 CB TYR A 28 3.750 4.420 -2.720 1.00 0.00 C ATOM 350 CG TYR A 28 2.968 4.870 -3.936 1.00 0.00 C ATOM 351 CD1 TYR A 28 3.556 4.809 -5.200 1.00 0.00 C ATOM 352 CD2 TYR A 28 1.656 5.344 -3.793 1.00 0.00 C ATOM 353 CE1 TYR A 28 2.837 5.224 -6.325 1.00 0.00 C ATOM 354 CE2 TYR A 28 0.939 5.759 -4.923 1.00 0.00 C ATOM 355 CZ TYR A 28 1.534 5.696 -6.189 1.00 0.00 C ATOM 356 OH TYR A 28 0.839 6.101 -7.307 1.00 0.00 O ATOM 0 H TYR A 28 4.603 2.764 -4.541 1.00 0.00 H new ATOM 0 HA TYR A 28 4.024 2.618 -1.574 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.318 4.862 -1.822 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.776 4.781 -2.790 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.566 4.442 -5.309 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.200 5.389 -2.815 1.00 0.00 H new ATOM 0 HE1 TYR A 28 3.294 5.178 -7.303 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.071 6.127 -4.818 1.00 0.00 H new ATOM 0 HH TYR A 28 1.296 5.777 -8.111 1.00 0.00 H new ATOM 366 N PHE A 29 1.421 2.596 -2.085 1.00 0.00 N ATOM 367 CA PHE A 29 0.082 2.014 -2.300 1.00 0.00 C ATOM 368 C PHE A 29 -0.950 3.119 -2.342 1.00 0.00 C ATOM 369 O PHE A 29 -1.430 3.605 -1.334 1.00 0.00 O ATOM 370 CB PHE A 29 -0.089 1.035 -1.141 1.00 0.00 C ATOM 371 CG PHE A 29 0.971 -0.032 -1.326 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.291 0.178 -0.890 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.641 -1.209 -1.994 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.265 -0.803 -1.123 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.614 -2.183 -2.233 1.00 0.00 C ATOM 376 CZ PHE A 29 2.927 -1.982 -1.799 1.00 0.00 C ATOM 0 H PHE A 29 1.500 3.233 -1.292 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.040 1.491 -3.248 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.032 1.541 -0.183 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.087 0.597 -1.146 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.554 1.092 -0.377 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.373 -1.370 -2.329 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.278 -0.649 -0.781 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.351 -3.092 -2.754 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.679 -2.734 -1.984 1.00 0.00 H new ATOM 386 N LEU A 30 -1.268 3.532 -3.535 1.00 0.00 N ATOM 387 CA LEU A 30 -2.244 4.628 -3.727 1.00 0.00 C ATOM 388 C LEU A 30 -3.634 4.150 -3.311 1.00 0.00 C ATOM 389 O LEU A 30 -4.264 3.354 -3.984 1.00 0.00 O ATOM 390 CB LEU A 30 -2.155 4.932 -5.240 1.00 0.00 C ATOM 391 CG LEU A 30 -2.493 6.401 -5.607 1.00 0.00 C ATOM 392 CD1 LEU A 30 -2.264 7.390 -4.454 1.00 0.00 C ATOM 393 CD2 LEU A 30 -1.637 6.830 -6.796 1.00 0.00 C ATOM 0 H LEU A 30 -0.884 3.147 -4.398 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.044 5.517 -3.129 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.148 4.704 -5.588 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.835 4.269 -5.775 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.556 6.426 -5.846 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.521 8.397 -4.782 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.892 7.113 -3.607 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.217 7.362 -4.153 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.870 7.862 -7.059 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.582 6.752 -6.532 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.847 6.183 -7.648 1.00 0.00 H new ATOM 405 N ASN A 31 -4.100 4.620 -2.187 1.00 0.00 N ATOM 406 CA ASN A 31 -5.436 4.201 -1.689 1.00 0.00 C ATOM 407 C ASN A 31 -6.536 5.003 -2.384 1.00 0.00 C ATOM 408 O ASN A 31 -6.635 6.207 -2.222 1.00 0.00 O ATOM 409 CB ASN A 31 -5.404 4.513 -0.193 1.00 0.00 C ATOM 410 CG ASN A 31 -6.712 4.071 0.455 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.757 4.113 -0.162 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.693 3.648 1.685 1.00 0.00 N ATOM 0 H ASN A 31 -3.606 5.282 -1.589 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.644 3.149 -1.886 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.564 4.001 0.277 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.254 5.581 -0.038 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.558 3.350 2.135 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.813 3.614 2.199 1.00 0.00 H new ATOM 419 N HIS A 32 -7.361 4.342 -3.153 1.00 0.00 N ATOM 420 CA HIS A 32 -8.465 5.052 -3.860 1.00 0.00 C ATOM 421 C HIS A 32 -9.656 5.265 -2.917 1.00 0.00 C ATOM 422 O HIS A 32 -10.575 5.996 -3.225 1.00 0.00 O ATOM 423 CB HIS A 32 -8.853 4.127 -5.015 1.00 0.00 C ATOM 424 CG HIS A 32 -8.310 4.678 -6.303 1.00 0.00 C ATOM 425 ND1 HIS A 32 -9.092 5.407 -7.185 1.00 0.00 N ATOM 426 CD2 HIS A 32 -7.063 4.616 -6.874 1.00 0.00 C ATOM 427 CE1 HIS A 32 -8.317 5.752 -8.228 1.00 0.00 C ATOM 428 NE2 HIS A 32 -7.069 5.294 -8.090 1.00 0.00 N ATOM 0 H HIS A 32 -7.317 3.337 -3.322 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.162 6.039 -4.210 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.459 3.126 -4.841 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.938 4.037 -5.074 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.207 4.117 -6.445 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.661 6.329 -9.074 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.289 5.415 -8.736 1.00 0.00 H new ATOM 436 N ILE A 33 -9.639 4.648 -1.764 1.00 0.00 N ATOM 437 CA ILE A 33 -10.770 4.842 -0.800 1.00 0.00 C ATOM 438 C ILE A 33 -10.489 6.108 -0.010 1.00 0.00 C ATOM 439 O ILE A 33 -11.232 7.069 -0.050 1.00 0.00 O ATOM 440 CB ILE A 33 -10.802 3.630 0.164 1.00 0.00 C ATOM 441 CG1 ILE A 33 -10.215 2.366 -0.499 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.259 3.378 0.570 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.542 1.112 0.327 1.00 0.00 C ATOM 0 H ILE A 33 -8.898 4.022 -1.447 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.725 4.923 -1.319 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.192 3.853 1.039 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.618 2.258 -1.506 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.134 2.470 -0.597 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.305 2.527 1.250 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.656 4.263 1.068 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -12.853 3.165 -0.319 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -10.118 0.234 -0.161 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.117 1.213 1.326 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.623 0.998 0.403 1.00 0.00 H new ATOM 455 N ASP A 34 -9.398 6.112 0.695 1.00 0.00 N ATOM 456 CA ASP A 34 -9.020 7.318 1.484 1.00 0.00 C ATOM 457 C ASP A 34 -8.231 8.298 0.603 1.00 0.00 C ATOM 458 O ASP A 34 -7.776 9.327 1.062 1.00 0.00 O ATOM 459 CB ASP A 34 -8.142 6.789 2.618 1.00 0.00 C ATOM 460 CG ASP A 34 -8.940 6.788 3.923 1.00 0.00 C ATOM 461 OD1 ASP A 34 -9.189 7.863 4.443 1.00 0.00 O ATOM 462 OD2 ASP A 34 -9.291 5.712 4.380 1.00 0.00 O ATOM 0 H ASP A 34 -8.747 5.330 0.761 1.00 0.00 H new ATOM 0 HA ASP A 34 -9.889 7.857 1.860 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.801 5.780 2.387 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.253 7.410 2.724 1.00 0.00 H new ATOM 467 N GLN A 35 -8.063 7.990 -0.662 1.00 0.00 N ATOM 468 CA GLN A 35 -7.304 8.905 -1.565 1.00 0.00 C ATOM 469 C GLN A 35 -5.956 9.268 -0.943 1.00 0.00 C ATOM 470 O GLN A 35 -5.753 10.373 -0.483 1.00 0.00 O ATOM 471 CB GLN A 35 -8.181 10.149 -1.706 1.00 0.00 C ATOM 472 CG GLN A 35 -9.573 9.743 -2.193 1.00 0.00 C ATOM 473 CD GLN A 35 -10.631 10.305 -1.240 1.00 0.00 C ATOM 474 OE1 GLN A 35 -10.395 10.427 -0.055 1.00 0.00 O ATOM 475 NE2 GLN A 35 -11.795 10.658 -1.714 1.00 0.00 N ATOM 0 H GLN A 35 -8.420 7.144 -1.105 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.094 8.445 -2.530 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.256 10.664 -0.748 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.728 10.848 -2.409 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.741 10.119 -3.202 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.651 8.657 -2.240 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -11.993 10.555 -2.709 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -12.507 11.036 -1.089 1.00 0.00 H new ATOM 484 N THR A 36 -5.029 8.348 -0.922 1.00 0.00 N ATOM 485 CA THR A 36 -3.696 8.662 -0.321 1.00 0.00 C ATOM 486 C THR A 36 -2.620 7.722 -0.869 1.00 0.00 C ATOM 487 O THR A 36 -2.881 6.874 -1.697 1.00 0.00 O ATOM 488 CB THR A 36 -3.863 8.453 1.187 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.224 8.636 1.554 1.00 0.00 O ATOM 490 CG2 THR A 36 -2.993 9.460 1.940 1.00 0.00 C ATOM 0 H THR A 36 -5.133 7.402 -1.290 1.00 0.00 H new ATOM 0 HA THR A 36 -3.382 9.678 -0.559 1.00 0.00 H new ATOM 0 HB THR A 36 -3.556 7.439 1.444 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.324 8.500 2.519 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.111 9.312 3.013 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.948 9.314 1.667 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.299 10.473 1.678 1.00 0.00 H new ATOM 498 N THR A 37 -1.408 7.866 -0.403 1.00 0.00 N ATOM 499 CA THR A 37 -0.308 6.983 -0.889 1.00 0.00 C ATOM 500 C THR A 37 0.384 6.298 0.292 1.00 0.00 C ATOM 501 O THR A 37 1.363 6.789 0.819 1.00 0.00 O ATOM 502 CB THR A 37 0.676 7.910 -1.602 1.00 0.00 C ATOM 503 OG1 THR A 37 1.223 8.828 -0.665 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.043 8.681 -2.710 1.00 0.00 C ATOM 0 H THR A 37 -1.132 8.558 0.294 1.00 0.00 H new ATOM 0 HA THR A 37 -0.682 6.199 -1.548 1.00 0.00 H new ATOM 0 HB THR A 37 1.475 7.314 -2.042 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.669 8.334 0.054 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.665 9.339 -3.213 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.460 7.978 -3.431 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.847 9.276 -2.277 1.00 0.00 H new ATOM 512 N THR A 38 -0.107 5.165 0.701 1.00 0.00 N ATOM 513 CA THR A 38 0.533 4.444 1.836 1.00 0.00 C ATOM 514 C THR A 38 1.748 3.670 1.305 1.00 0.00 C ATOM 515 O THR A 38 1.627 2.870 0.411 1.00 0.00 O ATOM 516 CB THR A 38 -0.584 3.514 2.364 1.00 0.00 C ATOM 517 OG1 THR A 38 -1.232 4.146 3.458 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.034 2.153 2.830 1.00 0.00 C ATOM 0 H THR A 38 -0.924 4.705 0.299 1.00 0.00 H new ATOM 0 HA THR A 38 0.907 5.089 2.631 1.00 0.00 H new ATOM 0 HB THR A 38 -1.281 3.332 1.546 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.830 3.506 3.898 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.855 1.534 3.192 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.456 1.653 1.994 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.686 2.307 3.633 1.00 0.00 H new ATOM 526 N TRP A 39 2.911 3.893 1.849 1.00 0.00 N ATOM 527 CA TRP A 39 4.103 3.146 1.350 1.00 0.00 C ATOM 528 C TRP A 39 3.981 1.671 1.743 1.00 0.00 C ATOM 529 O TRP A 39 2.896 1.159 1.938 1.00 0.00 O ATOM 530 CB TRP A 39 5.321 3.777 2.036 1.00 0.00 C ATOM 531 CG TRP A 39 5.365 5.260 1.810 1.00 0.00 C ATOM 532 CD1 TRP A 39 4.740 6.184 2.580 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.084 6.012 0.783 1.00 0.00 C ATOM 534 NE1 TRP A 39 5.022 7.445 2.090 1.00 0.00 N ATOM 535 CE2 TRP A 39 5.847 7.393 0.988 1.00 0.00 C ATOM 536 CE3 TRP A 39 6.911 5.640 -0.296 1.00 0.00 C ATOM 537 CZ2 TRP A 39 6.407 8.364 0.162 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.475 6.617 -1.129 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.226 7.975 -0.901 1.00 0.00 C ATOM 0 H TRP A 39 3.089 4.551 2.608 1.00 0.00 H new ATOM 0 HA TRP A 39 4.191 3.200 0.265 1.00 0.00 H new ATOM 0 HB2 TRP A 39 5.286 3.571 3.106 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.234 3.321 1.653 1.00 0.00 H new ATOM 0 HD1 TRP A 39 4.121 5.969 3.439 1.00 0.00 H new ATOM 0 HE1 TRP A 39 4.663 8.309 2.495 1.00 0.00 H new ATOM 0 HE3 TRP A 39 7.112 4.595 -0.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.210 9.410 0.342 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 8.106 6.319 -1.953 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.666 8.721 -1.546 1.00 0.00 H new