USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=7 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 157:sc= -1.75 (180deg=-2.93!) 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= -0.724 K(o=-0.72,f=-1.6!) USER MOD Single : A 28 TYR OH : rot -15:sc= -5.63! USER MOD Single : A 31 ASN : amide:sc= -4.49 K(o=-4.5,f=-20!) USER MOD Single : A 32 HIS : no HE2:sc= -6.03! C(o=-6!,f=-7.1!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -1.12 USER MOD Single : A 37 THR OG1 : rot 8:sc= 0.967 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 142 N PRO A 14 -6.658 -4.392 0.353 1.00 0.00 N ATOM 143 CA PRO A 14 -8.098 -4.582 0.045 1.00 0.00 C ATOM 144 C PRO A 14 -8.466 -3.885 -1.268 1.00 0.00 C ATOM 145 O PRO A 14 -7.613 -3.425 -2.001 1.00 0.00 O ATOM 146 CB PRO A 14 -8.810 -3.934 1.229 1.00 0.00 C ATOM 147 CG PRO A 14 -7.837 -2.934 1.766 1.00 0.00 C ATOM 148 CD PRO A 14 -6.455 -3.457 1.473 1.00 0.00 C ATOM 0 HA PRO A 14 -8.371 -5.629 -0.086 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.738 -3.454 0.917 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.073 -4.674 1.985 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.987 -1.961 1.298 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.978 -2.797 2.838 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.773 -2.651 1.202 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.026 -3.960 2.340 1.00 0.00 H new ATOM 156 N ALA A 15 -9.734 -3.810 -1.573 1.00 0.00 N ATOM 157 CA ALA A 15 -10.162 -3.148 -2.840 1.00 0.00 C ATOM 158 C ALA A 15 -9.973 -1.632 -2.744 1.00 0.00 C ATOM 159 O ALA A 15 -9.685 -1.096 -1.692 1.00 0.00 O ATOM 160 CB ALA A 15 -11.643 -3.496 -2.986 1.00 0.00 C ATOM 0 H ALA A 15 -10.492 -4.179 -0.999 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.576 -3.483 -3.696 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.035 -3.045 -3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -11.759 -4.579 -3.038 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -12.193 -3.113 -2.126 1.00 0.00 H new ATOM 166 N GLY A 16 -10.133 -0.937 -3.839 1.00 0.00 N ATOM 167 CA GLY A 16 -9.963 0.544 -3.817 1.00 0.00 C ATOM 168 C GLY A 16 -8.493 0.903 -3.566 1.00 0.00 C ATOM 169 O GLY A 16 -8.161 2.044 -3.320 1.00 0.00 O ATOM 0 H GLY A 16 -10.374 -1.332 -4.748 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.292 0.970 -4.765 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.589 0.978 -3.038 1.00 0.00 H new ATOM 173 N TRP A 17 -7.608 -0.059 -3.616 1.00 0.00 N ATOM 174 CA TRP A 17 -6.168 0.240 -3.370 1.00 0.00 C ATOM 175 C TRP A 17 -5.353 0.088 -4.656 1.00 0.00 C ATOM 176 O TRP A 17 -5.726 -0.639 -5.555 1.00 0.00 O ATOM 177 CB TRP A 17 -5.737 -0.795 -2.338 1.00 0.00 C ATOM 178 CG TRP A 17 -5.844 -0.190 -0.984 1.00 0.00 C ATOM 179 CD1 TRP A 17 -6.889 -0.340 -0.142 1.00 0.00 C ATOM 180 CD2 TRP A 17 -4.891 0.672 -0.311 1.00 0.00 C ATOM 181 NE1 TRP A 17 -6.633 0.373 1.017 1.00 0.00 N ATOM 182 CE2 TRP A 17 -5.409 1.014 0.959 1.00 0.00 C ATOM 183 CE3 TRP A 17 -3.637 1.178 -0.677 1.00 0.00 C ATOM 184 CZ2 TRP A 17 -4.699 1.836 1.836 1.00 0.00 C ATOM 185 CZ3 TRP A 17 -2.923 2.005 0.198 1.00 0.00 C ATOM 186 CH2 TRP A 17 -3.450 2.335 1.451 1.00 0.00 C ATOM 0 H TRP A 17 -7.821 -1.036 -3.816 1.00 0.00 H new ATOM 0 HA TRP A 17 -6.011 1.263 -3.027 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -6.367 -1.682 -2.407 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -4.713 -1.116 -2.529 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -7.778 -0.920 -0.340 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -7.268 0.420 1.814 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.218 0.928 -1.641 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -5.110 2.085 2.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -1.958 2.391 -0.096 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -2.893 2.974 2.120 1.00 0.00 H new ATOM 197 N GLU A 18 -4.243 0.773 -4.757 1.00 0.00 N ATOM 198 CA GLU A 18 -3.420 0.661 -5.993 1.00 0.00 C ATOM 199 C GLU A 18 -1.933 0.496 -5.669 1.00 0.00 C ATOM 200 O GLU A 18 -1.181 1.453 -5.705 1.00 0.00 O ATOM 201 CB GLU A 18 -3.633 1.979 -6.741 1.00 0.00 C ATOM 202 CG GLU A 18 -4.135 1.696 -8.154 1.00 0.00 C ATOM 203 CD GLU A 18 -2.991 1.131 -8.998 1.00 0.00 C ATOM 204 OE1 GLU A 18 -2.289 1.917 -9.611 1.00 0.00 O ATOM 205 OE2 GLU A 18 -2.837 -0.079 -9.017 1.00 0.00 O ATOM 0 H GLU A 18 -3.875 1.400 -4.042 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.714 -0.212 -6.575 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.353 2.599 -6.207 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.699 2.539 -6.782 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.962 0.987 -8.122 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.517 2.611 -8.606 1.00 0.00 H new ATOM 212 N MET A 19 -1.480 -0.699 -5.388 1.00 0.00 N ATOM 213 CA MET A 19 -0.030 -0.862 -5.122 1.00 0.00 C ATOM 214 C MET A 19 0.713 -0.491 -6.394 1.00 0.00 C ATOM 215 O MET A 19 0.506 -1.069 -7.443 1.00 0.00 O ATOM 216 CB MET A 19 0.214 -2.327 -4.779 1.00 0.00 C ATOM 217 CG MET A 19 -0.364 -3.240 -5.869 1.00 0.00 C ATOM 218 SD MET A 19 -1.041 -4.741 -5.111 1.00 0.00 S ATOM 219 CE MET A 19 -2.213 -3.939 -3.988 1.00 0.00 C ATOM 0 H MET A 19 -2.042 -1.549 -5.333 1.00 0.00 H new ATOM 0 HA MET A 19 0.311 -0.232 -4.300 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.284 -2.508 -4.674 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.245 -2.563 -3.819 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.144 -2.715 -6.420 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.413 -3.502 -6.587 1.00 0.00 H new ATOM 0 HE1 MET A 19 -3.005 -4.641 -3.727 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.693 -3.625 -3.083 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.647 -3.067 -4.477 1.00 0.00 H new ATOM 229 N ALA A 20 1.549 0.486 -6.316 1.00 0.00 N ATOM 230 CA ALA A 20 2.287 0.925 -7.525 1.00 0.00 C ATOM 231 C ALA A 20 3.620 1.556 -7.092 1.00 0.00 C ATOM 232 O ALA A 20 4.400 0.913 -6.414 1.00 0.00 O ATOM 233 CB ALA A 20 1.322 1.914 -8.195 1.00 0.00 C ATOM 0 H ALA A 20 1.759 1.007 -5.465 1.00 0.00 H new ATOM 0 HA ALA A 20 2.559 0.129 -8.218 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.774 2.302 -9.108 1.00 0.00 H new ATOM 0 HB2 ALA A 20 0.391 1.404 -8.440 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.115 2.739 -7.513 1.00 0.00 H new ATOM 239 N LYS A 21 3.909 2.787 -7.443 1.00 0.00 N ATOM 240 CA LYS A 21 5.211 3.362 -6.994 1.00 0.00 C ATOM 241 C LYS A 21 5.225 4.886 -7.042 1.00 0.00 C ATOM 242 O LYS A 21 4.437 5.516 -7.720 1.00 0.00 O ATOM 243 CB LYS A 21 6.251 2.785 -7.953 1.00 0.00 C ATOM 244 CG LYS A 21 5.863 3.129 -9.392 1.00 0.00 C ATOM 245 CD LYS A 21 7.070 3.729 -10.118 1.00 0.00 C ATOM 246 CE LYS A 21 6.829 3.690 -11.628 1.00 0.00 C ATOM 247 NZ LYS A 21 8.148 4.025 -12.233 1.00 0.00 N ATOM 0 H LYS A 21 3.318 3.401 -8.004 1.00 0.00 H new ATOM 0 HA LYS A 21 5.409 3.106 -5.953 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.237 3.190 -7.724 1.00 0.00 H new ATOM 0 HB3 LYS A 21 6.314 1.704 -7.830 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.521 2.234 -9.911 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.034 3.837 -9.397 1.00 0.00 H new ATOM 0 HD2 LYS A 21 7.230 4.756 -9.791 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.972 3.171 -9.869 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.485 2.706 -11.948 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.064 4.407 -11.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.066 4.019 -13.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.446 4.969 -11.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.854 3.321 -11.937 1.00 0.00 H new ATOM 261 N THR A 22 6.137 5.471 -6.314 1.00 0.00 N ATOM 262 CA THR A 22 6.251 6.954 -6.285 1.00 0.00 C ATOM 263 C THR A 22 7.713 7.356 -6.104 1.00 0.00 C ATOM 264 O THR A 22 8.616 6.580 -6.352 1.00 0.00 O ATOM 265 CB THR A 22 5.431 7.398 -5.074 1.00 0.00 C ATOM 266 OG1 THR A 22 5.526 8.809 -4.937 1.00 0.00 O ATOM 267 CG2 THR A 22 5.971 6.722 -3.808 1.00 0.00 C ATOM 0 H THR A 22 6.814 4.978 -5.732 1.00 0.00 H new ATOM 0 HA THR A 22 5.895 7.413 -7.207 1.00 0.00 H new ATOM 0 HB THR A 22 4.389 7.112 -5.216 1.00 0.00 H new ATOM 0 HG1 THR A 22 5.000 9.099 -4.162 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.384 7.041 -2.947 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.900 5.640 -3.915 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.014 7.004 -3.661 1.00 0.00 H new ATOM 304 N GLN A 26 10.539 3.376 -5.468 1.00 0.00 N ATOM 305 CA GLN A 26 9.954 2.744 -4.247 1.00 0.00 C ATOM 306 C GLN A 26 8.470 2.447 -4.476 1.00 0.00 C ATOM 307 O GLN A 26 7.729 3.281 -4.965 1.00 0.00 O ATOM 308 CB GLN A 26 10.125 3.782 -3.137 1.00 0.00 C ATOM 309 CG GLN A 26 10.482 3.073 -1.829 1.00 0.00 C ATOM 310 CD GLN A 26 11.837 2.379 -1.977 1.00 0.00 C ATOM 311 OE1 GLN A 26 11.905 1.226 -2.352 1.00 0.00 O ATOM 312 NE2 GLN A 26 12.928 3.039 -1.697 1.00 0.00 N ATOM 0 HA GLN A 26 10.439 1.800 -3.996 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.908 4.491 -3.405 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.205 4.354 -3.014 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.518 3.793 -1.011 1.00 0.00 H new ATOM 0 HG3 GLN A 26 9.713 2.343 -1.578 1.00 0.00 H new ATOM 0 HE21 GLN A 26 12.872 4.007 -1.382 1.00 0.00 H new ATOM 0 HE22 GLN A 26 13.837 2.586 -1.793 1.00 0.00 H new ATOM 321 N ARG A 27 8.022 1.265 -4.129 1.00 0.00 N ATOM 322 CA ARG A 27 6.583 0.942 -4.337 1.00 0.00 C ATOM 323 C ARG A 27 5.721 1.686 -3.335 1.00 0.00 C ATOM 324 O ARG A 27 6.028 1.765 -2.162 1.00 0.00 O ATOM 325 CB ARG A 27 6.430 -0.567 -4.112 1.00 0.00 C ATOM 326 CG ARG A 27 6.458 -1.278 -5.463 1.00 0.00 C ATOM 327 CD ARG A 27 7.894 -1.321 -5.988 1.00 0.00 C ATOM 328 NE ARG A 27 8.111 -2.742 -6.395 1.00 0.00 N ATOM 329 CZ ARG A 27 9.285 -3.151 -6.815 1.00 0.00 C ATOM 330 NH1 ARG A 27 10.302 -2.327 -6.891 1.00 0.00 N ATOM 331 NH2 ARG A 27 9.444 -4.399 -7.163 1.00 0.00 N ATOM 0 H ARG A 27 8.585 0.521 -3.716 1.00 0.00 H new ATOM 0 HA ARG A 27 6.268 1.235 -5.339 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.235 -0.936 -3.476 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.493 -0.777 -3.596 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.066 -2.290 -5.361 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.815 -0.757 -6.173 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.027 -0.644 -6.832 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.605 -1.017 -5.220 1.00 0.00 H new ATOM 0 HE ARG A 27 7.336 -3.403 -6.346 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.188 -1.350 -6.621 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.207 -2.663 -7.220 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.659 -5.048 -7.107 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.353 -4.725 -7.491 1.00 0.00 H new ATOM 345 N TYR A 28 4.615 2.188 -3.783 1.00 0.00 N ATOM 346 CA TYR A 28 3.693 2.879 -2.849 1.00 0.00 C ATOM 347 C TYR A 28 2.297 2.370 -3.097 1.00 0.00 C ATOM 348 O TYR A 28 2.041 1.656 -4.049 1.00 0.00 O ATOM 349 CB TYR A 28 3.845 4.401 -3.072 1.00 0.00 C ATOM 350 CG TYR A 28 2.945 4.952 -4.170 1.00 0.00 C ATOM 351 CD1 TYR A 28 2.659 4.197 -5.312 1.00 0.00 C ATOM 352 CD2 TYR A 28 2.439 6.257 -4.057 1.00 0.00 C ATOM 353 CE1 TYR A 28 1.882 4.741 -6.338 1.00 0.00 C ATOM 354 CE2 TYR A 28 1.650 6.793 -5.078 1.00 0.00 C ATOM 355 CZ TYR A 28 1.377 6.037 -6.219 1.00 0.00 C ATOM 356 OH TYR A 28 0.627 6.575 -7.240 1.00 0.00 O ATOM 0 H TYR A 28 4.307 2.151 -4.755 1.00 0.00 H new ATOM 0 HA TYR A 28 3.923 2.677 -1.803 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.624 4.920 -2.139 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.883 4.621 -3.321 1.00 0.00 H new ATOM 0 HD1 TYR A 28 3.040 3.190 -5.401 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.660 6.847 -3.180 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.672 4.159 -7.223 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.251 7.792 -4.984 1.00 0.00 H new ATOM 0 HH TYR A 28 0.742 6.035 -8.050 1.00 0.00 H new ATOM 366 N PHE A 29 1.410 2.681 -2.226 1.00 0.00 N ATOM 367 CA PHE A 29 0.042 2.161 -2.380 1.00 0.00 C ATOM 368 C PHE A 29 -0.955 3.303 -2.446 1.00 0.00 C ATOM 369 O PHE A 29 -1.293 3.934 -1.461 1.00 0.00 O ATOM 370 CB PHE A 29 -0.134 1.240 -1.175 1.00 0.00 C ATOM 371 CG PHE A 29 0.843 0.092 -1.356 1.00 0.00 C ATOM 372 CD1 PHE A 29 2.217 0.275 -1.126 1.00 0.00 C ATOM 373 CD2 PHE A 29 0.377 -1.144 -1.805 1.00 0.00 C ATOM 374 CE1 PHE A 29 3.111 -0.782 -1.343 1.00 0.00 C ATOM 375 CE2 PHE A 29 1.273 -2.198 -2.026 1.00 0.00 C ATOM 376 CZ PHE A 29 2.637 -2.017 -1.795 1.00 0.00 C ATOM 0 H PHE A 29 1.568 3.273 -1.411 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.129 1.613 -3.307 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.066 1.775 -0.247 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.158 0.871 -1.116 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.584 1.231 -0.782 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.678 -1.289 -1.983 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.166 -0.643 -1.161 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.907 -3.152 -2.376 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.326 -2.831 -1.965 1.00 0.00 H new ATOM 386 N LEU A 30 -1.399 3.562 -3.641 1.00 0.00 N ATOM 387 CA LEU A 30 -2.369 4.654 -3.893 1.00 0.00 C ATOM 388 C LEU A 30 -3.762 4.204 -3.453 1.00 0.00 C ATOM 389 O LEU A 30 -4.387 3.369 -4.080 1.00 0.00 O ATOM 390 CB LEU A 30 -2.287 4.842 -5.414 1.00 0.00 C ATOM 391 CG LEU A 30 -2.310 6.322 -5.808 1.00 0.00 C ATOM 392 CD1 LEU A 30 -1.264 7.113 -5.025 1.00 0.00 C ATOM 393 CD2 LEU A 30 -1.994 6.430 -7.295 1.00 0.00 C ATOM 0 H LEU A 30 -1.120 3.046 -4.476 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.162 5.577 -3.351 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.373 4.381 -5.788 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.122 4.327 -5.889 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.295 6.732 -5.585 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.301 8.161 -5.324 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.471 7.032 -3.958 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.273 6.711 -5.234 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.006 7.478 -7.594 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.008 6.008 -7.489 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.742 5.881 -7.867 1.00 0.00 H new ATOM 405 N ASN A 31 -4.242 4.738 -2.364 1.00 0.00 N ATOM 406 CA ASN A 31 -5.585 4.336 -1.861 1.00 0.00 C ATOM 407 C ASN A 31 -6.675 5.188 -2.511 1.00 0.00 C ATOM 408 O ASN A 31 -6.773 6.378 -2.261 1.00 0.00 O ATOM 409 CB ASN A 31 -5.534 4.597 -0.356 1.00 0.00 C ATOM 410 CG ASN A 31 -6.822 4.110 0.294 1.00 0.00 C ATOM 411 OD1 ASN A 31 -7.846 4.009 -0.351 1.00 0.00 O ATOM 412 ND2 ASN A 31 -6.808 3.802 1.558 1.00 0.00 N ATOM 0 H ASN A 31 -3.760 5.438 -1.799 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.816 3.296 -2.092 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.678 4.085 0.083 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.400 5.662 -0.166 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.660 3.474 2.012 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.945 3.889 2.095 1.00 0.00 H new ATOM 419 N HIS A 32 -7.499 4.584 -3.333 1.00 0.00 N ATOM 420 CA HIS A 32 -8.598 5.348 -3.994 1.00 0.00 C ATOM 421 C HIS A 32 -9.754 5.565 -3.012 1.00 0.00 C ATOM 422 O HIS A 32 -10.611 6.401 -3.223 1.00 0.00 O ATOM 423 CB HIS A 32 -9.073 4.475 -5.160 1.00 0.00 C ATOM 424 CG HIS A 32 -7.915 4.061 -6.023 1.00 0.00 C ATOM 425 ND1 HIS A 32 -7.956 2.920 -6.807 1.00 0.00 N ATOM 426 CD2 HIS A 32 -6.691 4.631 -6.256 1.00 0.00 C ATOM 427 CE1 HIS A 32 -6.791 2.841 -7.472 1.00 0.00 C ATOM 428 NE2 HIS A 32 -5.982 3.860 -7.173 1.00 0.00 N ATOM 0 H HIS A 32 -7.456 3.594 -3.574 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.256 6.327 -4.330 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -9.580 3.590 -4.775 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.800 5.024 -5.758 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -8.731 2.259 -6.868 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -6.331 5.540 -5.798 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -6.540 2.050 -8.163 1.00 0.00 H new ATOM 436 N ILE A 33 -9.782 4.824 -1.937 1.00 0.00 N ATOM 437 CA ILE A 33 -10.888 5.000 -0.940 1.00 0.00 C ATOM 438 C ILE A 33 -10.534 6.172 -0.041 1.00 0.00 C ATOM 439 O ILE A 33 -11.171 7.208 -0.056 1.00 0.00 O ATOM 440 CB ILE A 33 -10.993 3.712 -0.082 1.00 0.00 C ATOM 441 CG1 ILE A 33 -10.458 2.476 -0.836 1.00 0.00 C ATOM 442 CG2 ILE A 33 -12.467 3.499 0.282 1.00 0.00 C ATOM 443 CD1 ILE A 33 -10.848 1.181 -0.110 1.00 0.00 C ATOM 0 H ILE A 33 -9.094 4.108 -1.703 1.00 0.00 H new ATOM 0 HA ILE A 33 -11.836 5.185 -1.444 1.00 0.00 H new ATOM 0 HB ILE A 33 -10.384 3.834 0.814 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -10.856 2.463 -1.850 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -9.373 2.538 -0.920 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -12.566 2.597 0.886 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -12.830 4.357 0.848 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -13.055 3.391 -0.629 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -10.460 0.324 -0.661 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -10.428 1.187 0.896 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -11.934 1.111 -0.049 1.00 0.00 H new ATOM 455 N ASP A 34 -9.499 6.017 0.729 1.00 0.00 N ATOM 456 CA ASP A 34 -9.065 7.124 1.624 1.00 0.00 C ATOM 457 C ASP A 34 -8.315 8.192 0.816 1.00 0.00 C ATOM 458 O ASP A 34 -7.894 9.201 1.348 1.00 0.00 O ATOM 459 CB ASP A 34 -8.132 6.467 2.641 1.00 0.00 C ATOM 460 CG ASP A 34 -8.896 5.390 3.413 1.00 0.00 C ATOM 461 OD1 ASP A 34 -9.975 5.689 3.899 1.00 0.00 O ATOM 462 OD2 ASP A 34 -8.389 4.284 3.505 1.00 0.00 O ATOM 0 H ASP A 34 -8.932 5.171 0.779 1.00 0.00 H new ATOM 0 HA ASP A 34 -9.906 7.622 2.106 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.275 6.026 2.132 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.743 7.216 3.330 1.00 0.00 H new ATOM 467 N GLN A 35 -8.141 7.983 -0.467 1.00 0.00 N ATOM 468 CA GLN A 35 -7.416 8.989 -1.297 1.00 0.00 C ATOM 469 C GLN A 35 -6.061 9.304 -0.667 1.00 0.00 C ATOM 470 O GLN A 35 -5.832 10.393 -0.181 1.00 0.00 O ATOM 471 CB GLN A 35 -8.311 10.229 -1.296 1.00 0.00 C ATOM 472 CG GLN A 35 -9.710 9.853 -1.789 1.00 0.00 C ATOM 473 CD GLN A 35 -10.112 10.777 -2.940 1.00 0.00 C ATOM 474 OE1 GLN A 35 -10.672 11.833 -2.719 1.00 0.00 O ATOM 475 NE2 GLN A 35 -9.845 10.425 -4.168 1.00 0.00 N ATOM 0 H GLN A 35 -8.470 7.160 -0.972 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.224 8.631 -2.309 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.369 10.647 -0.291 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.883 10.999 -1.938 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.723 8.815 -2.121 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.429 9.936 -0.974 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.375 9.539 -4.354 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.106 11.036 -4.942 1.00 0.00 H new ATOM 484 N THR A 36 -5.160 8.360 -0.667 1.00 0.00 N ATOM 485 CA THR A 36 -3.821 8.626 -0.053 1.00 0.00 C ATOM 486 C THR A 36 -2.764 7.675 -0.617 1.00 0.00 C ATOM 487 O THR A 36 -3.035 6.865 -1.480 1.00 0.00 O ATOM 488 CB THR A 36 -4.001 8.383 1.450 1.00 0.00 C ATOM 489 OG1 THR A 36 -5.356 8.610 1.818 1.00 0.00 O ATOM 490 CG2 THR A 36 -3.095 9.334 2.231 1.00 0.00 C ATOM 0 H THR A 36 -5.287 7.427 -1.059 1.00 0.00 H new ATOM 0 HA THR A 36 -3.481 9.640 -0.266 1.00 0.00 H new ATOM 0 HB THR A 36 -3.735 7.351 1.681 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.465 8.452 2.779 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.222 9.162 3.300 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.056 9.155 1.956 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.360 10.365 1.995 1.00 0.00 H new ATOM 498 N THR A 37 -1.553 7.771 -0.129 1.00 0.00 N ATOM 499 CA THR A 37 -0.469 6.876 -0.631 1.00 0.00 C ATOM 500 C THR A 37 0.374 6.358 0.532 1.00 0.00 C ATOM 501 O THR A 37 1.119 7.100 1.140 1.00 0.00 O ATOM 502 CB THR A 37 0.413 7.742 -1.537 1.00 0.00 C ATOM 503 OG1 THR A 37 1.152 8.653 -0.731 1.00 0.00 O ATOM 504 CG2 THR A 37 -0.447 8.516 -2.533 1.00 0.00 C ATOM 0 H THR A 37 -1.269 8.431 0.595 1.00 0.00 H new ATOM 0 HA THR A 37 -0.886 6.018 -1.158 1.00 0.00 H new ATOM 0 HB THR A 37 1.096 7.100 -2.094 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.017 8.436 0.215 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.194 9.126 -3.169 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.009 7.815 -3.150 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.140 9.160 -1.992 1.00 0.00 H new ATOM 512 N THR A 38 0.292 5.094 0.832 1.00 0.00 N ATOM 513 CA THR A 38 1.129 4.553 1.942 1.00 0.00 C ATOM 514 C THR A 38 2.166 3.594 1.357 1.00 0.00 C ATOM 515 O THR A 38 1.855 2.782 0.512 1.00 0.00 O ATOM 516 CB THR A 38 0.158 3.831 2.889 1.00 0.00 C ATOM 517 OG1 THR A 38 0.841 3.490 4.089 1.00 0.00 O ATOM 518 CG2 THR A 38 -0.379 2.559 2.234 1.00 0.00 C ATOM 0 H THR A 38 -0.310 4.417 0.364 1.00 0.00 H new ATOM 0 HA THR A 38 1.673 5.329 2.481 1.00 0.00 H new ATOM 0 HB THR A 38 -0.679 4.493 3.110 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.225 3.031 4.697 1.00 0.00 H new ATOM 0 HG21 THR A 38 -1.065 2.059 2.918 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.906 2.817 1.315 1.00 0.00 H new ATOM 0 HG23 THR A 38 0.451 1.892 2.001 1.00 0.00 H new ATOM 526 N TRP A 39 3.393 3.684 1.785 1.00 0.00 N ATOM 527 CA TRP A 39 4.434 2.771 1.227 1.00 0.00 C ATOM 528 C TRP A 39 4.093 1.322 1.589 1.00 0.00 C ATOM 529 O TRP A 39 4.204 0.428 0.775 1.00 0.00 O ATOM 530 CB TRP A 39 5.768 3.171 1.881 1.00 0.00 C ATOM 531 CG TRP A 39 5.964 4.661 1.878 1.00 0.00 C ATOM 532 CD1 TRP A 39 5.694 5.477 2.927 1.00 0.00 C ATOM 533 CD2 TRP A 39 6.494 5.523 0.822 1.00 0.00 C ATOM 534 NE1 TRP A 39 6.011 6.776 2.581 1.00 0.00 N ATOM 535 CE2 TRP A 39 6.511 6.856 1.300 1.00 0.00 C ATOM 536 CE3 TRP A 39 6.957 5.289 -0.490 1.00 0.00 C ATOM 537 CZ2 TRP A 39 6.969 7.911 0.516 1.00 0.00 C ATOM 538 CZ3 TRP A 39 7.418 6.351 -1.280 1.00 0.00 C ATOM 539 CH2 TRP A 39 7.426 7.659 -0.778 1.00 0.00 C ATOM 0 H TRP A 39 3.721 4.343 2.491 1.00 0.00 H new ATOM 0 HA TRP A 39 4.489 2.849 0.141 1.00 0.00 H new ATOM 0 HB2 TRP A 39 5.795 2.802 2.906 1.00 0.00 H new ATOM 0 HB3 TRP A 39 6.591 2.695 1.349 1.00 0.00 H new ATOM 0 HD1 TRP A 39 5.295 5.162 3.880 1.00 0.00 H new ATOM 0 HE1 TRP A 39 5.890 7.578 3.199 1.00 0.00 H new ATOM 0 HE3 TRP A 39 6.956 4.285 -0.888 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 6.971 8.918 0.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 7.770 6.160 -2.283 1.00 0.00 H new ATOM 0 HH2 TRP A 39 7.786 8.471 -1.392 1.00 0.00 H new