USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 343 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 21 CYS SG : rot -137:sc= 0.435 USER MOD Set 1.2: A 26 CYS SG : rot 158:sc= 0.535 USER MOD Set 1.3: A 47 CYS SG : rot 52:sc= 0.57 USER MOD Set 1.4: A 58 CYS SG : rot -23:sc= 0.656 USER MOD Set 2.1: A 46 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 49 GLN : amide:sc= -0.998 K(o=-1,f=-3.6!) USER MOD Set 3.1: A 33 CYS SG : rot -128:sc= 0.12 USER MOD Set 3.2: A 35 ASN : amide:sc= -0.244 X(o=-0.12,f=-0.19) USER MOD Single : A 20 GLN : amide:sc= -0.0567 K(o=-0.057,f=-1.5!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.399 X(o=-0.4,f=-0.21) USER MOD Single : A 28 LYS NZ :NH3+ 168:sc= -0.0425 (180deg=-0.302) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.837 K(o=-0.84,f=-5.4!) USER MOD Single : A 50 ASN : amide:sc= -1.42 X(o=-1.4,f=-1.5) USER MOD Single : A 51 THR OG1 : rot 140:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 55 TYR OH : rot 179:sc= -0.493 USER MOD Single : A 56 ASN : amide:sc= -0.544 K(o=-0.54,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.309 4.619 -2.619 1.00 0.00 N ATOM 193 CA VAL A 17 1.221 4.394 -3.563 1.00 0.00 C ATOM 194 C VAL A 17 0.062 3.659 -2.900 1.00 0.00 C ATOM 195 O VAL A 17 0.265 2.687 -2.173 1.00 0.00 O ATOM 196 CB VAL A 17 1.696 3.586 -4.785 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.808 4.324 -5.514 1.00 0.00 C ATOM 198 CG2 VAL A 17 2.155 2.199 -4.360 1.00 0.00 C ATOM 0 HA VAL A 17 0.882 5.375 -3.896 1.00 0.00 H new ATOM 0 HB VAL A 17 0.857 3.472 -5.472 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.131 3.738 -6.374 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.441 5.293 -5.852 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.651 4.471 -4.839 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.487 1.642 -5.236 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.980 2.289 -3.653 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.327 1.671 -3.886 1.00 0.00 H new ATOM 208 N TRP A 18 -1.153 4.128 -3.157 1.00 0.00 N ATOM 209 CA TRP A 18 -2.346 3.514 -2.585 1.00 0.00 C ATOM 210 C TRP A 18 -3.401 3.272 -3.659 1.00 0.00 C ATOM 211 O TRP A 18 -3.586 4.092 -4.558 1.00 0.00 O ATOM 212 CB TRP A 18 -2.921 4.400 -1.479 1.00 0.00 C ATOM 213 CG TRP A 18 -2.040 4.487 -0.270 1.00 0.00 C ATOM 214 CD1 TRP A 18 -1.010 5.361 -0.068 1.00 0.00 C ATOM 215 CD2 TRP A 18 -2.110 3.668 0.902 1.00 0.00 C ATOM 216 NE1 TRP A 18 -0.435 5.135 1.160 1.00 0.00 N ATOM 217 CE2 TRP A 18 -1.092 4.102 1.775 1.00 0.00 C ATOM 218 CE3 TRP A 18 -2.934 2.613 1.301 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.879 3.515 3.019 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.721 2.031 2.536 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.701 2.483 3.384 1.00 0.00 C ATOM 0 H TRP A 18 -1.339 4.931 -3.758 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.060 2.552 -2.158 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.084 5.403 -1.874 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.896 4.012 -1.182 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.694 6.118 -0.770 1.00 0.00 H new ATOM 0 HE1 TRP A 18 0.353 5.652 1.550 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.724 2.258 0.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -0.093 3.862 3.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.352 1.214 2.853 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.561 2.008 4.344 1.00 0.00 H new ATOM 232 N VAL A 19 -4.092 2.141 -3.559 1.00 0.00 N ATOM 233 CA VAL A 19 -5.130 1.791 -4.522 1.00 0.00 C ATOM 234 C VAL A 19 -6.446 1.475 -3.820 1.00 0.00 C ATOM 235 O VAL A 19 -6.490 0.657 -2.902 1.00 0.00 O ATOM 236 CB VAL A 19 -4.716 0.582 -5.380 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.684 0.993 -6.420 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.180 -0.537 -4.500 1.00 0.00 C ATOM 0 H VAL A 19 -3.952 1.451 -2.821 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.265 2.657 -5.170 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.597 0.212 -5.904 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.403 0.125 -7.017 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.107 1.759 -7.070 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.801 1.390 -5.919 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.892 -1.384 -5.123 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.310 -0.181 -3.948 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.953 -0.850 -3.798 1.00 0.00 H new ATOM 248 N GLN A 20 -7.517 2.129 -4.260 1.00 0.00 N ATOM 249 CA GLN A 20 -8.835 1.917 -3.673 1.00 0.00 C ATOM 250 C GLN A 20 -9.590 0.818 -4.413 1.00 0.00 C ATOM 251 O GLN A 20 -9.663 0.819 -5.642 1.00 0.00 O ATOM 252 CB GLN A 20 -9.644 3.215 -3.702 1.00 0.00 C ATOM 253 CG GLN A 20 -10.795 3.237 -2.709 1.00 0.00 C ATOM 254 CD GLN A 20 -11.812 4.318 -3.018 1.00 0.00 C ATOM 255 OE1 GLN A 20 -11.992 4.705 -4.173 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.483 4.813 -1.985 1.00 0.00 N ATOM 0 H GLN A 20 -7.498 2.809 -5.020 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.698 1.605 -2.638 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.979 4.053 -3.493 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.039 3.365 -4.707 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.290 2.266 -2.711 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.400 3.391 -1.705 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.302 4.463 -1.044 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.180 5.543 -2.132 1.00 0.00 H new ATOM 265 N CYS A 21 -10.149 -0.121 -3.656 1.00 0.00 N ATOM 266 CA CYS A 21 -10.898 -1.228 -4.239 1.00 0.00 C ATOM 267 C CYS A 21 -11.964 -0.715 -5.203 1.00 0.00 C ATOM 268 O CYS A 21 -12.390 0.436 -5.119 1.00 0.00 O ATOM 269 CB CYS A 21 -11.551 -2.065 -3.138 1.00 0.00 C ATOM 270 SG CYS A 21 -12.100 -3.714 -3.684 1.00 0.00 S ATOM 0 H CYS A 21 -10.097 -0.137 -2.637 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.200 -1.853 -4.796 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.843 -2.183 -2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.409 -1.521 -2.743 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.275 -3.966 -3.188 1.00 0.00 H new ATOM 275 N SER A 22 -12.390 -1.579 -6.119 1.00 0.00 N ATOM 276 CA SER A 22 -13.404 -1.214 -7.102 1.00 0.00 C ATOM 277 C SER A 22 -14.806 -1.392 -6.527 1.00 0.00 C ATOM 278 O SER A 22 -15.750 -0.719 -6.943 1.00 0.00 O ATOM 279 CB SER A 22 -13.247 -2.061 -8.366 1.00 0.00 C ATOM 280 OG SER A 22 -14.402 -1.975 -9.184 1.00 0.00 O ATOM 0 H SER A 22 -12.049 -2.537 -6.201 1.00 0.00 H new ATOM 0 HA SER A 22 -13.266 -0.164 -7.358 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.375 -1.725 -8.927 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.069 -3.101 -8.091 1.00 0.00 H new ATOM 0 HG SER A 22 -14.276 -2.524 -9.986 1.00 0.00 H new ATOM 286 N PHE A 23 -14.935 -2.303 -5.569 1.00 0.00 N ATOM 287 CA PHE A 23 -16.222 -2.571 -4.937 1.00 0.00 C ATOM 288 C PHE A 23 -16.584 -1.465 -3.950 1.00 0.00 C ATOM 289 O PHE A 23 -15.727 -0.896 -3.274 1.00 0.00 O ATOM 290 CB PHE A 23 -16.189 -3.921 -4.217 1.00 0.00 C ATOM 291 CG PHE A 23 -15.952 -5.085 -5.136 1.00 0.00 C ATOM 292 CD1 PHE A 23 -16.874 -5.408 -6.118 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.807 -5.856 -5.018 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.659 -6.479 -6.965 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.586 -6.928 -5.862 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.513 -7.239 -6.837 1.00 0.00 C ATOM 0 H PHE A 23 -14.164 -2.868 -5.213 1.00 0.00 H new ATOM 0 HA PHE A 23 -16.982 -2.601 -5.717 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.405 -3.901 -3.460 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.134 -4.068 -3.694 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.771 -4.816 -6.223 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.078 -5.617 -4.258 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.386 -6.721 -7.726 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.690 -7.522 -5.759 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.342 -8.075 -7.499 1.00 0.00 H new ATOM 306 N PRO A 24 -17.886 -1.151 -3.866 1.00 0.00 N ATOM 307 CA PRO A 24 -18.393 -0.111 -2.967 1.00 0.00 C ATOM 308 C PRO A 24 -18.295 -0.515 -1.500 1.00 0.00 C ATOM 309 O PRO A 24 -17.811 0.249 -0.666 1.00 0.00 O ATOM 310 CB PRO A 24 -19.858 0.036 -3.384 1.00 0.00 C ATOM 311 CG PRO A 24 -20.215 -1.280 -3.984 1.00 0.00 C ATOM 312 CD PRO A 24 -18.962 -1.788 -4.643 1.00 0.00 C ATOM 0 HA PRO A 24 -17.818 0.812 -3.047 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.492 0.266 -2.528 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -19.986 0.846 -4.102 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.564 -1.975 -3.220 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.021 -1.172 -4.709 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.898 -2.875 -4.601 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.919 -1.506 -5.695 1.00 0.00 H new ATOM 320 N ASN A 25 -18.758 -1.723 -1.191 1.00 0.00 N ATOM 321 CA ASN A 25 -18.722 -2.229 0.176 1.00 0.00 C ATOM 322 C ASN A 25 -17.299 -2.215 0.724 1.00 0.00 C ATOM 323 O ASN A 25 -17.089 -2.162 1.936 1.00 0.00 O ATOM 324 CB ASN A 25 -19.288 -3.649 0.231 1.00 0.00 C ATOM 325 CG ASN A 25 -18.736 -4.535 -0.869 1.00 0.00 C ATOM 326 OD1 ASN A 25 -17.632 -5.068 -0.756 1.00 0.00 O ATOM 327 ND2 ASN A 25 -19.503 -4.695 -1.941 1.00 0.00 N ATOM 0 H ASN A 25 -19.162 -2.369 -1.869 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.337 -1.576 0.795 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -19.058 -4.092 1.200 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -20.374 -3.608 0.150 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -19.184 -5.279 -2.714 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -20.411 -4.234 -1.992 1.00 0.00 H new ATOM 334 N CYS A 26 -16.323 -2.262 -0.177 1.00 0.00 N ATOM 335 CA CYS A 26 -14.919 -2.255 0.215 1.00 0.00 C ATOM 336 C CYS A 26 -14.406 -0.827 0.375 1.00 0.00 C ATOM 337 O CYS A 26 -14.233 -0.339 1.491 1.00 0.00 O ATOM 338 CB CYS A 26 -14.075 -2.999 -0.822 1.00 0.00 C ATOM 339 SG CYS A 26 -13.458 -4.617 -0.256 1.00 0.00 S ATOM 0 H CYS A 26 -16.479 -2.305 -1.184 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.833 -2.763 1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.671 -3.144 -1.723 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.225 -2.375 -1.099 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.173 -5.357 -1.286 1.00 0.00 H new ATOM 344 N GLY A 27 -14.164 -0.162 -0.751 1.00 0.00 N ATOM 345 CA GLY A 27 -13.673 1.204 -0.714 1.00 0.00 C ATOM 346 C GLY A 27 -12.462 1.361 0.184 1.00 0.00 C ATOM 347 O GLY A 27 -12.235 2.429 0.752 1.00 0.00 O ATOM 0 H GLY A 27 -14.299 -0.544 -1.687 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.416 1.522 -1.724 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.468 1.863 -0.365 1.00 0.00 H new ATOM 351 N LYS A 28 -11.682 0.293 0.315 1.00 0.00 N ATOM 352 CA LYS A 28 -10.487 0.315 1.150 1.00 0.00 C ATOM 353 C LYS A 28 -9.249 0.635 0.320 1.00 0.00 C ATOM 354 O LYS A 28 -9.160 0.260 -0.849 1.00 0.00 O ATOM 355 CB LYS A 28 -10.308 -1.031 1.856 1.00 0.00 C ATOM 356 CG LYS A 28 -11.448 -1.381 2.797 1.00 0.00 C ATOM 357 CD LYS A 28 -11.198 -2.699 3.510 1.00 0.00 C ATOM 358 CE LYS A 28 -12.291 -3.001 4.523 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.646 -2.956 3.907 1.00 0.00 N ATOM 0 H LYS A 28 -11.857 -0.599 -0.147 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.612 1.097 1.899 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.214 -1.816 1.105 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.375 -1.015 2.419 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.571 -0.586 3.533 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.380 -1.442 2.235 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.146 -3.505 2.778 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.233 -2.663 4.015 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.122 -3.987 4.957 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.239 -2.280 5.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.341 -3.361 4.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.900 -1.969 3.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.645 -3.507 3.025 1.00 0.00 H new ATOM 373 N TRP A 29 -8.295 1.328 0.932 1.00 0.00 N ATOM 374 CA TRP A 29 -7.060 1.696 0.248 1.00 0.00 C ATOM 375 C TRP A 29 -5.953 0.691 0.545 1.00 0.00 C ATOM 376 O TRP A 29 -5.348 0.718 1.617 1.00 0.00 O ATOM 377 CB TRP A 29 -6.619 3.099 0.670 1.00 0.00 C ATOM 378 CG TRP A 29 -7.428 4.191 0.038 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.470 4.870 0.603 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.262 4.729 -1.278 1.00 0.00 C ATOM 381 NE1 TRP A 29 -8.962 5.797 -0.284 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.238 5.731 -1.444 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.383 4.463 -2.332 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.358 6.464 -2.622 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.504 5.191 -3.500 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.484 6.183 -3.637 1.00 0.00 C ATOM 0 H TRP A 29 -8.353 1.646 1.899 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.252 1.690 -0.825 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.691 3.184 1.754 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.570 3.236 0.409 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.851 4.703 1.600 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.741 6.432 -0.107 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.623 3.702 -2.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.114 7.227 -2.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.832 4.992 -4.321 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.551 6.737 -4.562 1.00 0.00 H new ATOM 397 N ARG A 30 -5.693 -0.196 -0.411 1.00 0.00 N ATOM 398 CA ARG A 30 -4.659 -1.211 -0.250 1.00 0.00 C ATOM 399 C ARG A 30 -3.285 -0.648 -0.603 1.00 0.00 C ATOM 400 O ARG A 30 -3.165 0.500 -1.031 1.00 0.00 O ATOM 401 CB ARG A 30 -4.965 -2.425 -1.129 1.00 0.00 C ATOM 402 CG ARG A 30 -6.340 -3.024 -0.881 1.00 0.00 C ATOM 403 CD ARG A 30 -6.349 -3.903 0.360 1.00 0.00 C ATOM 404 NE ARG A 30 -6.879 -3.198 1.525 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.357 -3.813 2.601 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.372 -5.138 2.660 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.822 -3.103 3.621 1.00 0.00 N ATOM 0 H ARG A 30 -6.184 -0.232 -1.304 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.649 -1.521 0.795 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.888 -2.133 -2.176 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.208 -3.190 -0.955 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.071 -2.224 -0.767 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.643 -3.612 -1.747 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.950 -4.793 0.170 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.335 -4.242 0.572 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.882 -2.178 1.511 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.016 -5.687 1.878 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.740 -5.608 3.488 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.813 -2.084 3.579 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.189 -3.576 4.447 1.00 0.00 H new ATOM 421 N ARG A 31 -2.252 -1.463 -0.420 1.00 0.00 N ATOM 422 CA ARG A 31 -0.887 -1.046 -0.717 1.00 0.00 C ATOM 423 C ARG A 31 -0.292 -1.893 -1.838 1.00 0.00 C ATOM 424 O ARG A 31 -0.472 -3.111 -1.874 1.00 0.00 O ATOM 425 CB ARG A 31 -0.014 -1.153 0.535 1.00 0.00 C ATOM 426 CG ARG A 31 -0.018 0.105 1.389 1.00 0.00 C ATOM 427 CD ARG A 31 1.120 1.039 1.008 1.00 0.00 C ATOM 428 NE ARG A 31 2.427 0.413 1.189 1.00 0.00 N ATOM 429 CZ ARG A 31 3.032 0.302 2.366 1.00 0.00 C ATOM 430 NH1 ARG A 31 2.451 0.773 3.461 1.00 0.00 N ATOM 431 NH2 ARG A 31 4.221 -0.281 2.449 1.00 0.00 N ATOM 0 H ARG A 31 -2.334 -2.417 -0.067 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.915 -0.007 -1.045 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.360 -1.993 1.138 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.010 -1.376 0.236 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.970 0.623 1.272 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.070 -0.167 2.441 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.005 1.344 -0.032 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.065 1.944 1.614 1.00 0.00 H new ATOM 0 HE ARG A 31 2.901 0.041 0.366 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.537 1.222 3.401 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.918 0.686 4.364 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.671 -0.644 1.609 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.685 -0.366 3.353 1.00 0.00 H new ATOM 445 N LEU A 32 0.417 -1.240 -2.753 1.00 0.00 N ATOM 446 CA LEU A 32 1.039 -1.932 -3.876 1.00 0.00 C ATOM 447 C LEU A 32 2.559 -1.919 -3.751 1.00 0.00 C ATOM 448 O LEU A 32 3.113 -1.252 -2.876 1.00 0.00 O ATOM 449 CB LEU A 32 0.619 -1.283 -5.196 1.00 0.00 C ATOM 450 CG LEU A 32 -0.775 -1.647 -5.710 1.00 0.00 C ATOM 451 CD1 LEU A 32 -1.084 -0.893 -6.994 1.00 0.00 C ATOM 452 CD2 LEU A 32 -0.887 -3.148 -5.930 1.00 0.00 C ATOM 0 H LEU A 32 0.575 -0.232 -2.739 1.00 0.00 H new ATOM 0 HA LEU A 32 0.701 -2.968 -3.864 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.669 -0.201 -5.078 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.348 -1.555 -5.959 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.507 -1.355 -4.957 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.080 -1.165 -7.345 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.046 0.180 -6.804 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.348 -1.153 -7.755 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.885 -3.389 -6.296 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.146 -3.464 -6.664 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.710 -3.668 -4.988 1.00 0.00 H new ATOM 464 N CYS A 33 3.227 -2.656 -4.631 1.00 0.00 N ATOM 465 CA CYS A 33 4.683 -2.728 -4.620 1.00 0.00 C ATOM 466 C CYS A 33 5.292 -1.550 -5.375 1.00 0.00 C ATOM 467 O CYS A 33 4.606 -0.864 -6.131 1.00 0.00 O ATOM 468 CB CYS A 33 5.155 -4.044 -5.238 1.00 0.00 C ATOM 469 SG CYS A 33 6.720 -4.655 -4.571 1.00 0.00 S ATOM 0 H CYS A 33 2.783 -3.212 -5.362 1.00 0.00 H new ATOM 0 HA CYS A 33 5.016 -2.683 -3.583 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.387 -4.801 -5.084 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.259 -3.910 -6.315 1.00 0.00 H new ATOM 0 HG CYS A 33 7.535 -4.917 -5.549 1.00 0.00 H new ATOM 475 N GLY A 34 6.584 -1.321 -5.162 1.00 0.00 N ATOM 476 CA GLY A 34 7.263 -0.225 -5.829 1.00 0.00 C ATOM 477 C GLY A 34 7.433 -0.467 -7.315 1.00 0.00 C ATOM 478 O GLY A 34 7.641 0.472 -8.083 1.00 0.00 O ATOM 0 H GLY A 34 7.173 -1.875 -4.540 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.699 0.695 -5.676 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.242 -0.077 -5.374 1.00 0.00 H new ATOM 482 N ASN A 35 7.346 -1.729 -7.722 1.00 0.00 N ATOM 483 CA ASN A 35 7.494 -2.091 -9.127 1.00 0.00 C ATOM 484 C ASN A 35 6.237 -1.737 -9.916 1.00 0.00 C ATOM 485 O ASN A 35 6.305 -1.433 -11.107 1.00 0.00 O ATOM 486 CB ASN A 35 7.789 -3.587 -9.261 1.00 0.00 C ATOM 487 CG ASN A 35 8.679 -4.103 -8.147 1.00 0.00 C ATOM 488 OD1 ASN A 35 8.415 -5.154 -7.564 1.00 0.00 O ATOM 489 ND2 ASN A 35 9.740 -3.363 -7.846 1.00 0.00 N ATOM 0 H ASN A 35 7.174 -2.518 -7.099 1.00 0.00 H new ATOM 0 HA ASN A 35 8.330 -1.524 -9.536 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.850 -4.141 -9.259 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.268 -3.775 -10.222 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.375 -3.660 -7.105 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.920 -2.498 -8.356 1.00 0.00 H new ATOM 496 N ILE A 36 5.092 -1.776 -9.243 1.00 0.00 N ATOM 497 CA ILE A 36 3.821 -1.458 -9.880 1.00 0.00 C ATOM 498 C ILE A 36 3.456 0.009 -9.676 1.00 0.00 C ATOM 499 O ILE A 36 3.524 0.527 -8.561 1.00 0.00 O ATOM 500 CB ILE A 36 2.682 -2.339 -9.336 1.00 0.00 C ATOM 501 CG1 ILE A 36 3.041 -3.820 -9.477 1.00 0.00 C ATOM 502 CG2 ILE A 36 1.381 -2.032 -10.063 1.00 0.00 C ATOM 503 CD1 ILE A 36 2.037 -4.749 -8.832 1.00 0.00 C ATOM 0 H ILE A 36 5.019 -2.025 -8.257 1.00 0.00 H new ATOM 0 HA ILE A 36 3.944 -1.655 -10.945 1.00 0.00 H new ATOM 0 HB ILE A 36 2.545 -2.117 -8.278 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.124 -4.066 -10.536 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.021 -3.992 -9.032 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.585 -2.663 -9.667 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.120 -0.984 -9.916 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.504 -2.229 -11.128 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.356 -5.782 -8.971 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.971 -4.530 -7.766 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.060 -4.605 -9.293 1.00 0.00 H new ATOM 515 N ASP A 37 3.067 0.672 -10.759 1.00 0.00 N ATOM 516 CA ASP A 37 2.688 2.079 -10.699 1.00 0.00 C ATOM 517 C ASP A 37 1.171 2.231 -10.647 1.00 0.00 C ATOM 518 O ASP A 37 0.421 1.406 -11.169 1.00 0.00 O ATOM 519 CB ASP A 37 3.248 2.832 -11.906 1.00 0.00 C ATOM 520 CG ASP A 37 4.291 3.860 -11.515 1.00 0.00 C ATOM 521 OD1 ASP A 37 3.909 5.018 -11.241 1.00 0.00 O ATOM 522 OD2 ASP A 37 5.489 3.508 -11.483 1.00 0.00 O ATOM 0 H ASP A 37 3.006 0.258 -11.689 1.00 0.00 H new ATOM 0 HA ASP A 37 3.109 2.505 -9.788 1.00 0.00 H new ATOM 0 HB2 ASP A 37 3.689 2.119 -12.603 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.432 3.328 -12.431 1.00 0.00 H new ATOM 527 N PRO A 38 0.706 3.311 -10.002 1.00 0.00 N ATOM 528 CA PRO A 38 -0.726 3.597 -9.866 1.00 0.00 C ATOM 529 C PRO A 38 -1.366 3.992 -11.192 1.00 0.00 C ATOM 530 O PRO A 38 -2.588 3.957 -11.337 1.00 0.00 O ATOM 531 CB PRO A 38 -0.762 4.771 -8.884 1.00 0.00 C ATOM 532 CG PRO A 38 0.563 5.434 -9.038 1.00 0.00 C ATOM 533 CD PRO A 38 1.541 4.337 -9.356 1.00 0.00 C ATOM 0 HA PRO A 38 -1.286 2.725 -9.529 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.577 5.456 -9.116 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.916 4.427 -7.861 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.537 6.177 -9.835 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.846 5.957 -8.124 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.334 4.685 -10.018 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.022 3.955 -8.456 1.00 0.00 H new ATOM 541 N SER A 39 -0.534 4.368 -12.158 1.00 0.00 N ATOM 542 CA SER A 39 -1.020 4.774 -13.471 1.00 0.00 C ATOM 543 C SER A 39 -1.305 3.556 -14.344 1.00 0.00 C ATOM 544 O SER A 39 -2.337 3.484 -15.012 1.00 0.00 O ATOM 545 CB SER A 39 0.003 5.680 -14.159 1.00 0.00 C ATOM 546 OG SER A 39 -0.637 6.621 -15.005 1.00 0.00 O ATOM 0 H SER A 39 0.480 4.400 -12.056 1.00 0.00 H new ATOM 0 HA SER A 39 -1.949 5.327 -13.333 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.593 6.204 -13.407 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.696 5.074 -14.742 1.00 0.00 H new ATOM 0 HG SER A 39 0.038 7.189 -15.432 1.00 0.00 H new ATOM 552 N VAL A 40 -0.382 2.599 -14.335 1.00 0.00 N ATOM 553 CA VAL A 40 -0.534 1.382 -15.124 1.00 0.00 C ATOM 554 C VAL A 40 -1.389 0.355 -14.391 1.00 0.00 C ATOM 555 O VAL A 40 -0.967 -0.782 -14.178 1.00 0.00 O ATOM 556 CB VAL A 40 0.833 0.754 -15.455 1.00 0.00 C ATOM 557 CG1 VAL A 40 1.608 1.638 -16.420 1.00 0.00 C ATOM 558 CG2 VAL A 40 1.630 0.513 -14.182 1.00 0.00 C ATOM 0 H VAL A 40 0.479 2.643 -13.790 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.029 1.666 -16.052 1.00 0.00 H new ATOM 0 HB VAL A 40 0.664 -0.208 -15.938 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.571 1.178 -16.642 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.040 1.754 -17.343 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.769 2.616 -15.968 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.593 0.069 -14.434 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.791 1.461 -13.668 1.00 0.00 H new ATOM 0 HG23 VAL A 40 1.078 -0.164 -13.530 1.00 0.00 H new ATOM 568 N LEU A 41 -2.595 0.762 -14.009 1.00 0.00 N ATOM 569 CA LEU A 41 -3.512 -0.124 -13.300 1.00 0.00 C ATOM 570 C LEU A 41 -4.817 -0.286 -14.071 1.00 0.00 C ATOM 571 O LEU A 41 -5.221 0.581 -14.847 1.00 0.00 O ATOM 572 CB LEU A 41 -3.798 0.421 -11.899 1.00 0.00 C ATOM 573 CG LEU A 41 -2.766 0.083 -10.823 1.00 0.00 C ATOM 574 CD1 LEU A 41 -3.043 0.870 -9.552 1.00 0.00 C ATOM 575 CD2 LEU A 41 -2.764 -1.412 -10.538 1.00 0.00 C ATOM 0 H LEU A 41 -2.960 1.699 -14.178 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.039 -1.102 -13.213 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.884 1.506 -11.964 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.768 0.043 -11.575 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.779 0.364 -11.191 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.298 0.616 -8.797 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.993 1.937 -9.767 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.037 0.621 -9.179 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.024 -1.635 -9.770 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.751 -1.717 -10.190 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.516 -1.956 -11.450 1.00 0.00 H new ATOM 587 N PRO A 42 -5.496 -1.422 -13.854 1.00 0.00 N ATOM 588 CA PRO A 42 -6.768 -1.724 -14.517 1.00 0.00 C ATOM 589 C PRO A 42 -7.905 -0.835 -14.023 1.00 0.00 C ATOM 590 O PRO A 42 -7.798 -0.200 -12.974 1.00 0.00 O ATOM 591 CB PRO A 42 -7.028 -3.184 -14.138 1.00 0.00 C ATOM 592 CG PRO A 42 -6.290 -3.381 -12.859 1.00 0.00 C ATOM 593 CD PRO A 42 -5.075 -2.500 -12.943 1.00 0.00 C ATOM 0 HA PRO A 42 -6.718 -1.551 -15.592 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.094 -3.377 -14.014 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -6.669 -3.864 -14.911 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -6.910 -3.110 -12.005 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.007 -4.425 -12.729 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.792 -2.111 -11.965 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.213 -3.041 -13.332 1.00 0.00 H new ATOM 601 N ASP A 43 -8.992 -0.795 -14.786 1.00 0.00 N ATOM 602 CA ASP A 43 -10.149 0.015 -14.425 1.00 0.00 C ATOM 603 C ASP A 43 -10.968 -0.664 -13.331 1.00 0.00 C ATOM 604 O ASP A 43 -11.686 -0.005 -12.580 1.00 0.00 O ATOM 605 CB ASP A 43 -11.025 0.267 -15.653 1.00 0.00 C ATOM 606 CG ASP A 43 -10.364 1.193 -16.655 1.00 0.00 C ATOM 607 OD1 ASP A 43 -9.152 1.456 -16.509 1.00 0.00 O ATOM 608 OD2 ASP A 43 -11.059 1.656 -17.584 1.00 0.00 O ATOM 0 H ASP A 43 -9.096 -1.314 -15.658 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.788 0.970 -14.044 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.251 -0.684 -16.136 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -11.975 0.698 -15.336 1.00 0.00 H new ATOM 613 N ASN A 44 -10.857 -1.986 -13.250 1.00 0.00 N ATOM 614 CA ASN A 44 -11.588 -2.755 -12.250 1.00 0.00 C ATOM 615 C ASN A 44 -10.628 -3.455 -11.293 1.00 0.00 C ATOM 616 O ASN A 44 -10.558 -4.683 -11.256 1.00 0.00 O ATOM 617 CB ASN A 44 -12.491 -3.787 -12.930 1.00 0.00 C ATOM 618 CG ASN A 44 -11.716 -4.727 -13.832 1.00 0.00 C ATOM 619 OD1 ASN A 44 -10.486 -4.703 -13.863 1.00 0.00 O ATOM 620 ND2 ASN A 44 -12.436 -5.562 -14.573 1.00 0.00 N ATOM 0 H ASN A 44 -10.268 -2.547 -13.865 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.205 -2.064 -11.676 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -13.013 -4.366 -12.169 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -13.252 -3.271 -13.515 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -11.971 -6.218 -15.200 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -13.454 -5.547 -14.515 1.00 0.00 H new ATOM 627 N TRP A 45 -9.892 -2.665 -10.519 1.00 0.00 N ATOM 628 CA TRP A 45 -8.937 -3.209 -9.561 1.00 0.00 C ATOM 629 C TRP A 45 -9.602 -3.462 -8.213 1.00 0.00 C ATOM 630 O TRP A 45 -10.468 -2.699 -7.785 1.00 0.00 O ATOM 631 CB TRP A 45 -7.755 -2.253 -9.389 1.00 0.00 C ATOM 632 CG TRP A 45 -6.644 -2.824 -8.561 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.485 -3.383 -9.019 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.589 -2.894 -7.132 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.712 -3.795 -7.960 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.367 -3.506 -6.792 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.452 -2.496 -6.107 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -4.990 -3.731 -5.471 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.076 -2.720 -4.796 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.854 -3.332 -4.487 1.00 0.00 C ATOM 0 H TRP A 45 -9.938 -1.646 -10.536 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.573 -4.160 -9.949 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.366 -1.987 -10.372 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.107 -1.331 -8.926 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.216 -3.486 -10.060 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.799 -4.243 -8.032 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.395 -2.022 -6.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.049 -4.204 -5.231 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.736 -2.418 -3.996 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.589 -3.492 -3.452 1.00 0.00 H new ATOM 651 N SER A 46 -9.191 -4.537 -7.547 1.00 0.00 N ATOM 652 CA SER A 46 -9.751 -4.892 -6.249 1.00 0.00 C ATOM 653 C SER A 46 -8.657 -5.369 -5.298 1.00 0.00 C ATOM 654 O SER A 46 -7.491 -5.474 -5.678 1.00 0.00 O ATOM 655 CB SER A 46 -10.815 -5.980 -6.408 1.00 0.00 C ATOM 656 OG SER A 46 -10.411 -6.952 -7.356 1.00 0.00 O ATOM 0 H SER A 46 -8.472 -5.177 -7.885 1.00 0.00 H new ATOM 0 HA SER A 46 -10.214 -4.001 -5.825 1.00 0.00 H new ATOM 0 HB2 SER A 46 -10.997 -6.459 -5.446 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.756 -5.530 -6.723 1.00 0.00 H new ATOM 0 HG SER A 46 -11.107 -7.637 -7.439 1.00 0.00 H new ATOM 662 N CYS A 47 -9.043 -5.657 -4.059 1.00 0.00 N ATOM 663 CA CYS A 47 -8.098 -6.123 -3.052 1.00 0.00 C ATOM 664 C CYS A 47 -7.402 -7.402 -3.510 1.00 0.00 C ATOM 665 O CYS A 47 -6.253 -7.660 -3.149 1.00 0.00 O ATOM 666 CB CYS A 47 -8.815 -6.367 -1.723 1.00 0.00 C ATOM 667 SG CYS A 47 -9.790 -4.946 -1.133 1.00 0.00 S ATOM 0 H CYS A 47 -10.005 -5.576 -3.729 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.343 -5.349 -2.913 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.475 -7.227 -1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.075 -6.626 -0.965 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.591 -4.547 -2.076 1.00 0.00 H new ATOM 672 N ASP A 48 -8.106 -8.200 -4.305 1.00 0.00 N ATOM 673 CA ASP A 48 -7.557 -9.451 -4.813 1.00 0.00 C ATOM 674 C ASP A 48 -6.377 -9.189 -5.744 1.00 0.00 C ATOM 675 O ASP A 48 -5.583 -10.087 -6.022 1.00 0.00 O ATOM 676 CB ASP A 48 -8.637 -10.245 -5.550 1.00 0.00 C ATOM 677 CG ASP A 48 -8.085 -11.487 -6.223 1.00 0.00 C ATOM 678 OD1 ASP A 48 -7.948 -12.522 -5.538 1.00 0.00 O ATOM 679 OD2 ASP A 48 -7.791 -11.423 -7.435 1.00 0.00 O ATOM 0 H ASP A 48 -9.059 -8.002 -4.612 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.204 -10.035 -3.963 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.417 -10.533 -4.845 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.105 -9.607 -6.299 1.00 0.00 H new ATOM 684 N GLN A 49 -6.270 -7.953 -6.222 1.00 0.00 N ATOM 685 CA GLN A 49 -5.188 -7.574 -7.123 1.00 0.00 C ATOM 686 C GLN A 49 -4.081 -6.846 -6.367 1.00 0.00 C ATOM 687 O GLN A 49 -3.367 -6.021 -6.936 1.00 0.00 O ATOM 688 CB GLN A 49 -5.721 -6.688 -8.249 1.00 0.00 C ATOM 689 CG GLN A 49 -6.575 -7.436 -9.260 1.00 0.00 C ATOM 690 CD GLN A 49 -7.243 -6.511 -10.258 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.576 -5.747 -10.956 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.567 -6.576 -10.332 1.00 0.00 N ATOM 0 H GLN A 49 -6.919 -7.198 -6.000 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.771 -8.484 -7.554 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.310 -5.880 -7.816 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.880 -6.227 -8.767 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.953 -8.153 -9.795 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.339 -8.008 -8.733 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.080 -7.224 -9.734 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.071 -5.978 -10.987 1.00 0.00 H new ATOM 701 N ASN A 50 -3.945 -7.157 -5.082 1.00 0.00 N ATOM 702 CA ASN A 50 -2.925 -6.531 -4.248 1.00 0.00 C ATOM 703 C ASN A 50 -1.659 -7.383 -4.206 1.00 0.00 C ATOM 704 O ASN A 50 -1.702 -8.591 -4.440 1.00 0.00 O ATOM 705 CB ASN A 50 -3.457 -6.317 -2.830 1.00 0.00 C ATOM 706 CG ASN A 50 -2.825 -5.118 -2.150 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.780 -4.024 -2.713 1.00 0.00 O ATOM 708 ND2 ASN A 50 -2.332 -5.319 -0.934 1.00 0.00 N ATOM 0 H ASN A 50 -4.528 -7.838 -4.596 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.676 -5.564 -4.685 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.538 -6.182 -2.867 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.267 -7.210 -2.235 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.894 -4.550 -0.428 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.391 -6.243 -0.506 1.00 0.00 H new ATOM 715 N THR A 51 -0.533 -6.744 -3.905 1.00 0.00 N ATOM 716 CA THR A 51 0.745 -7.441 -3.832 1.00 0.00 C ATOM 717 C THR A 51 1.056 -7.871 -2.403 1.00 0.00 C ATOM 718 O THR A 51 1.846 -8.788 -2.178 1.00 0.00 O ATOM 719 CB THR A 51 1.896 -6.560 -4.353 1.00 0.00 C ATOM 720 OG1 THR A 51 2.160 -5.501 -3.426 1.00 0.00 O ATOM 721 CG2 THR A 51 1.557 -5.976 -5.716 1.00 0.00 C ATOM 0 H THR A 51 -0.480 -5.745 -3.708 1.00 0.00 H new ATOM 0 HA THR A 51 0.659 -8.325 -4.464 1.00 0.00 H new ATOM 0 HB THR A 51 2.784 -7.183 -4.454 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.128 -5.365 -3.352 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.385 -5.358 -6.063 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.386 -6.785 -6.426 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.657 -5.366 -5.637 1.00 0.00 H new ATOM 729 N ASP A 52 0.429 -7.205 -1.440 1.00 0.00 N ATOM 730 CA ASP A 52 0.637 -7.519 -0.031 1.00 0.00 C ATOM 731 C ASP A 52 -0.378 -8.551 0.451 1.00 0.00 C ATOM 732 O ASP A 52 -1.569 -8.259 0.565 1.00 0.00 O ATOM 733 CB ASP A 52 0.537 -6.251 0.817 1.00 0.00 C ATOM 734 CG ASP A 52 1.162 -6.420 2.188 1.00 0.00 C ATOM 735 OD1 ASP A 52 1.713 -7.508 2.458 1.00 0.00 O ATOM 736 OD2 ASP A 52 1.099 -5.466 2.991 1.00 0.00 O ATOM 0 H ASP A 52 -0.228 -6.444 -1.609 1.00 0.00 H new ATOM 0 HA ASP A 52 1.636 -7.940 0.078 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.028 -5.429 0.296 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.511 -5.975 0.930 1.00 0.00 H new ATOM 741 N VAL A 53 0.101 -9.758 0.733 1.00 0.00 N ATOM 742 CA VAL A 53 -0.764 -10.833 1.203 1.00 0.00 C ATOM 743 C VAL A 53 -1.540 -10.411 2.445 1.00 0.00 C ATOM 744 O VAL A 53 -2.619 -10.934 2.722 1.00 0.00 O ATOM 745 CB VAL A 53 0.044 -12.105 1.524 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.790 -12.589 0.290 1.00 0.00 C ATOM 747 CG2 VAL A 53 1.007 -11.848 2.673 1.00 0.00 C ATOM 0 H VAL A 53 1.084 -10.016 0.644 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.464 -11.050 0.397 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.650 -12.888 1.830 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.355 -13.488 0.536 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.076 -12.814 -0.502 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.475 -11.812 -0.049 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.570 -12.757 2.886 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.697 -11.050 2.398 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.445 -11.552 3.559 1.00 0.00 H new ATOM 757 N GLN A 54 -0.984 -9.461 3.189 1.00 0.00 N ATOM 758 CA GLN A 54 -1.624 -8.968 4.403 1.00 0.00 C ATOM 759 C GLN A 54 -2.910 -8.218 4.073 1.00 0.00 C ATOM 760 O GLN A 54 -3.798 -8.087 4.916 1.00 0.00 O ATOM 761 CB GLN A 54 -0.670 -8.053 5.173 1.00 0.00 C ATOM 762 CG GLN A 54 0.679 -8.691 5.467 1.00 0.00 C ATOM 763 CD GLN A 54 1.268 -8.227 6.785 1.00 0.00 C ATOM 764 OE1 GLN A 54 1.087 -7.079 7.189 1.00 0.00 O ATOM 765 NE2 GLN A 54 1.979 -9.121 7.462 1.00 0.00 N ATOM 0 H GLN A 54 -0.092 -9.017 2.973 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.874 -9.827 5.026 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.513 -7.140 4.599 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.138 -7.762 6.114 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.568 -9.775 5.484 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.372 -8.454 4.660 1.00 0.00 H new ATOM 0 HE21 GLN A 54 2.103 -10.062 7.089 1.00 0.00 H new ATOM 0 HE22 GLN A 54 2.401 -8.867 8.355 1.00 0.00 H new ATOM 774 N TYR A 55 -3.004 -7.726 2.843 1.00 0.00 N ATOM 775 CA TYR A 55 -4.181 -6.987 2.403 1.00 0.00 C ATOM 776 C TYR A 55 -4.492 -7.280 0.938 1.00 0.00 C ATOM 777 O TYR A 55 -4.642 -6.365 0.129 1.00 0.00 O ATOM 778 CB TYR A 55 -3.968 -5.485 2.600 1.00 0.00 C ATOM 779 CG TYR A 55 -3.547 -5.112 4.003 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.220 -5.216 4.402 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.476 -4.654 4.930 1.00 0.00 C ATOM 782 CE1 TYR A 55 -1.831 -4.877 5.683 1.00 0.00 C ATOM 783 CE2 TYR A 55 -4.095 -4.312 6.213 1.00 0.00 C ATOM 784 CZ TYR A 55 -2.772 -4.425 6.585 1.00 0.00 C ATOM 785 OH TYR A 55 -2.388 -4.085 7.862 1.00 0.00 O ATOM 0 H TYR A 55 -2.279 -7.826 2.133 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.029 -7.310 3.007 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.209 -5.139 1.898 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.892 -4.960 2.355 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.480 -5.568 3.698 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.513 -4.564 4.642 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.796 -4.965 5.977 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.830 -3.958 6.921 1.00 0.00 H new ATOM 0 HH TYR A 55 -3.168 -3.770 8.365 1.00 0.00 H new ATOM 795 N ASN A 56 -4.589 -8.563 0.606 1.00 0.00 N ATOM 796 CA ASN A 56 -4.883 -8.979 -0.761 1.00 0.00 C ATOM 797 C ASN A 56 -6.277 -9.590 -0.856 1.00 0.00 C ATOM 798 O ASN A 56 -6.574 -10.344 -1.783 1.00 0.00 O ATOM 799 CB ASN A 56 -3.838 -9.986 -1.245 1.00 0.00 C ATOM 800 CG ASN A 56 -4.170 -11.407 -0.833 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.727 -12.178 -1.614 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.829 -11.760 0.401 1.00 0.00 N ATOM 0 H ASN A 56 -4.468 -9.333 1.264 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.849 -8.096 -1.399 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.763 -9.934 -2.331 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.862 -9.713 -0.844 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.028 -12.703 0.735 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.369 -11.088 1.015 1.00 0.00 H new ATOM 809 N ARG A 57 -7.129 -9.260 0.109 1.00 0.00 N ATOM 810 CA ARG A 57 -8.492 -9.776 0.135 1.00 0.00 C ATOM 811 C ARG A 57 -9.491 -8.661 0.427 1.00 0.00 C ATOM 812 O ARG A 57 -9.140 -7.636 1.014 1.00 0.00 O ATOM 813 CB ARG A 57 -8.622 -10.880 1.187 1.00 0.00 C ATOM 814 CG ARG A 57 -7.699 -12.063 0.946 1.00 0.00 C ATOM 815 CD ARG A 57 -8.475 -13.294 0.504 1.00 0.00 C ATOM 816 NE ARG A 57 -7.639 -14.492 0.490 1.00 0.00 N ATOM 817 CZ ARG A 57 -7.960 -15.604 -0.161 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.092 -15.671 -0.848 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.147 -16.653 -0.126 1.00 0.00 N ATOM 0 H ARG A 57 -6.899 -8.637 0.883 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.715 -10.191 -0.848 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.411 -10.460 2.170 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.653 -11.233 1.206 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.963 -11.803 0.185 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.148 -12.288 1.859 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.320 -13.450 1.174 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.885 -13.126 -0.492 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.761 -14.473 1.009 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.719 -14.867 -0.878 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.336 -16.527 -1.347 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.275 -16.605 0.401 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.394 -17.507 -0.626 1.00 0.00 H new ATOM 833 N CYS A 58 -10.737 -8.866 0.014 1.00 0.00 N ATOM 834 CA CYS A 58 -11.788 -7.878 0.229 1.00 0.00 C ATOM 835 C CYS A 58 -12.383 -8.014 1.628 1.00 0.00 C ATOM 836 O CYS A 58 -13.283 -7.263 2.006 1.00 0.00 O ATOM 837 CB CYS A 58 -12.888 -8.035 -0.822 1.00 0.00 C ATOM 838 SG CYS A 58 -12.458 -7.352 -2.455 1.00 0.00 S ATOM 0 H CYS A 58 -11.044 -9.708 -0.472 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.345 -6.886 0.135 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.121 -9.094 -0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.793 -7.545 -0.462 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.525 -6.457 -2.319 1.00 0.00 H new ATOM 843 N ASP A 59 -11.874 -8.975 2.391 1.00 0.00 N ATOM 844 CA ASP A 59 -12.353 -9.208 3.748 1.00 0.00 C ATOM 845 C ASP A 59 -11.403 -8.595 4.773 1.00 0.00 C ATOM 846 O ASP A 59 -11.802 -8.285 5.896 1.00 0.00 O ATOM 847 CB ASP A 59 -12.505 -10.707 4.008 1.00 0.00 C ATOM 848 CG ASP A 59 -13.445 -11.003 5.160 1.00 0.00 C ATOM 849 OD1 ASP A 59 -14.288 -10.138 5.474 1.00 0.00 O ATOM 850 OD2 ASP A 59 -13.337 -12.100 5.748 1.00 0.00 O ATOM 0 H ASP A 59 -11.130 -9.605 2.093 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.327 -8.729 3.850 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.876 -11.193 3.106 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.526 -11.137 4.222 1.00 0.00 H new ATOM 855 N ILE A 60 -10.146 -8.426 4.379 1.00 0.00 N ATOM 856 CA ILE A 60 -9.140 -7.851 5.263 1.00 0.00 C ATOM 857 C ILE A 60 -9.393 -6.365 5.492 1.00 0.00 C ATOM 858 O ILE A 60 -9.511 -5.578 4.552 1.00 0.00 O ATOM 859 CB ILE A 60 -7.720 -8.037 4.696 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.415 -9.524 4.504 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.694 -7.395 5.618 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.265 -9.787 3.557 1.00 0.00 C ATOM 0 H ILE A 60 -9.800 -8.679 3.454 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.216 -8.380 6.213 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.665 -7.546 3.725 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.186 -9.968 5.473 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.307 -10.024 4.127 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.695 -7.535 5.204 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.903 -6.329 5.709 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.747 -7.861 6.602 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.105 -10.862 3.469 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.499 -9.373 2.576 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.361 -9.316 3.943 1.00 0.00 H new ATOM 874 N PRO A 61 -9.478 -5.968 6.770 1.00 0.00 N ATOM 875 CA PRO A 61 -9.716 -4.573 7.153 1.00 0.00 C ATOM 876 C PRO A 61 -8.519 -3.678 6.852 1.00 0.00 C ATOM 877 O PRO A 61 -7.397 -4.159 6.694 1.00 0.00 O ATOM 878 CB PRO A 61 -9.956 -4.656 8.662 1.00 0.00 C ATOM 879 CG PRO A 61 -9.243 -5.891 9.093 1.00 0.00 C ATOM 880 CD PRO A 61 -9.347 -6.852 7.941 1.00 0.00 C ATOM 0 HA PRO A 61 -10.546 -4.134 6.599 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.567 -3.776 9.173 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -11.020 -4.713 8.891 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -8.201 -5.677 9.330 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.695 -6.309 9.992 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.465 -7.488 7.868 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.208 -7.512 8.045 1.00 0.00 H new ATOM 888 N GLU A 62 -8.766 -2.374 6.775 1.00 0.00 N ATOM 889 CA GLU A 62 -7.707 -1.412 6.493 1.00 0.00 C ATOM 890 C GLU A 62 -6.749 -1.295 7.675 1.00 0.00 C ATOM 891 O GLU A 62 -7.105 -1.612 8.809 1.00 0.00 O ATOM 892 CB GLU A 62 -8.305 -0.041 6.169 1.00 0.00 C ATOM 893 CG GLU A 62 -9.243 -0.053 4.974 1.00 0.00 C ATOM 894 CD GLU A 62 -10.158 1.156 4.938 1.00 0.00 C ATOM 895 OE1 GLU A 62 -11.034 1.262 5.821 1.00 0.00 O ATOM 896 OE2 GLU A 62 -9.998 1.994 4.027 1.00 0.00 O ATOM 0 H GLU A 62 -9.689 -1.960 6.904 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.148 -1.770 5.628 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.846 0.325 7.041 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.495 0.663 5.978 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.656 -0.087 4.056 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.847 -0.960 5.000 1.00 0.00 H new ATOM 903 N GLU A 63 -5.532 -0.837 7.400 1.00 0.00 N ATOM 904 CA GLU A 63 -4.522 -0.680 8.440 1.00 0.00 C ATOM 905 C GLU A 63 -4.590 0.714 9.058 1.00 0.00 C ATOM 906 O GLU A 63 -4.281 1.712 8.405 1.00 0.00 O ATOM 907 CB GLU A 63 -3.125 -0.928 7.868 1.00 0.00 C ATOM 908 CG GLU A 63 -2.035 -0.985 8.925 1.00 0.00 C ATOM 909 CD GLU A 63 -2.425 -1.835 10.118 1.00 0.00 C ATOM 910 OE1 GLU A 63 -3.205 -1.349 10.963 1.00 0.00 O ATOM 911 OE2 GLU A 63 -1.949 -2.986 10.208 1.00 0.00 O ATOM 0 H GLU A 63 -5.222 -0.568 6.466 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.723 -1.415 9.219 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -3.130 -1.866 7.313 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -2.888 -0.138 7.156 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.124 -1.385 8.481 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -1.808 0.026 9.263 1.00 0.00 H new