USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=12 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 -139:sc= 0.463 USER MOD Set 1.2: A 26 CYS SG : rot 158:sc= 0.562 USER MOD Set 1.3: A 47 CYS SG : rot 51:sc= 0.636 USER MOD Set 1.4: A 58 CYS SG : rot -22:sc= 0.677 USER MOD Set 2.1: A 46 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 49 GLN : amide:sc= -0.573 X(o=-0.57,f=-0.43) USER MOD Set 3.1: A 33 CYS SG : rot -123:sc= 0.282 USER MOD Set 3.2: A 35 ASN :FLIP amide:sc= 0.205 F(o=-0.37,f=0.49) USER MOD Single : A 20 GLN : amide:sc= -0.0409 K(o=-0.041,f=-1) USER MOD Single : A 22 SER OG : rot -170:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0439 X(o=-0.044,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= -0.0919 (180deg=-0.452) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.152 K(o=-0.15,f=-4.1!) USER MOD Single : A 50 ASN : amide:sc= -1.2 K(o=-1.2,f=-1.9) USER MOD Single : A 51 THR OG1 : rot 130:sc= -0.356 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 55 TYR OH : rot 180:sc= -0.332 USER MOD Single : A 56 ASN : amide:sc= -0.567 K(o=-0.57,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.413 4.416 -2.757 1.00 0.00 N ATOM 193 CA VAL A 17 1.329 4.179 -3.702 1.00 0.00 C ATOM 194 C VAL A 17 0.195 3.392 -3.053 1.00 0.00 C ATOM 195 O VAL A 17 0.425 2.365 -2.415 1.00 0.00 O ATOM 196 CB VAL A 17 1.824 3.414 -4.944 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.881 4.221 -5.682 1.00 0.00 C ATOM 198 CG2 VAL A 17 2.364 2.048 -4.548 1.00 0.00 C ATOM 0 HA VAL A 17 0.959 5.157 -4.010 1.00 0.00 H new ATOM 0 HB VAL A 17 0.980 3.264 -5.617 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.219 3.665 -6.556 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.456 5.173 -6.000 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.727 4.404 -5.020 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.709 1.521 -5.438 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.196 2.173 -3.854 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.575 1.470 -4.068 1.00 0.00 H new ATOM 208 N TRP A 18 -1.028 3.881 -3.222 1.00 0.00 N ATOM 209 CA TRP A 18 -2.199 3.223 -2.653 1.00 0.00 C ATOM 210 C TRP A 18 -3.329 3.143 -3.673 1.00 0.00 C ATOM 211 O TRP A 18 -3.551 4.078 -4.443 1.00 0.00 O ATOM 212 CB TRP A 18 -2.673 3.970 -1.406 1.00 0.00 C ATOM 213 CG TRP A 18 -1.727 3.857 -0.249 1.00 0.00 C ATOM 214 CD1 TRP A 18 -0.477 4.399 -0.156 1.00 0.00 C ATOM 215 CD2 TRP A 18 -1.954 3.156 0.979 1.00 0.00 C ATOM 216 NE1 TRP A 18 0.086 4.078 1.055 1.00 0.00 N ATOM 217 CE2 TRP A 18 -0.800 3.316 1.770 1.00 0.00 C ATOM 218 CE3 TRP A 18 -3.021 2.410 1.487 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.684 2.757 3.040 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.905 1.856 2.748 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.744 2.032 3.513 1.00 0.00 C ATOM 0 H TRP A 18 -1.235 4.730 -3.748 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.915 2.208 -2.374 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.810 5.023 -1.652 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.647 3.583 -1.108 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.001 4.993 -0.922 1.00 0.00 H new ATOM 0 HE1 TRP A 18 1.014 4.361 1.371 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.920 2.269 0.905 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.210 2.891 3.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.723 1.277 3.151 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.685 1.587 4.495 1.00 0.00 H new ATOM 232 N VAL A 19 -4.041 2.020 -3.675 1.00 0.00 N ATOM 233 CA VAL A 19 -5.149 1.819 -4.601 1.00 0.00 C ATOM 234 C VAL A 19 -6.439 1.499 -3.853 1.00 0.00 C ATOM 235 O VAL A 19 -6.433 0.744 -2.882 1.00 0.00 O ATOM 236 CB VAL A 19 -4.850 0.683 -5.596 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.790 1.115 -6.598 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.414 -0.573 -4.855 1.00 0.00 C ATOM 0 H VAL A 19 -3.870 1.236 -3.046 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.274 2.751 -5.152 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.763 0.455 -6.145 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.592 0.299 -7.293 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.145 1.985 -7.151 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.872 1.372 -6.069 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.207 -1.366 -5.574 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.514 -0.361 -4.279 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.209 -0.893 -4.181 1.00 0.00 H new ATOM 248 N GLN A 20 -7.543 2.079 -4.313 1.00 0.00 N ATOM 249 CA GLN A 20 -8.840 1.855 -3.687 1.00 0.00 C ATOM 250 C GLN A 20 -9.619 0.769 -4.422 1.00 0.00 C ATOM 251 O GLN A 20 -9.715 0.783 -5.650 1.00 0.00 O ATOM 252 CB GLN A 20 -9.650 3.153 -3.664 1.00 0.00 C ATOM 253 CG GLN A 20 -10.764 3.157 -2.629 1.00 0.00 C ATOM 254 CD GLN A 20 -11.768 4.269 -2.858 1.00 0.00 C ATOM 255 OE1 GLN A 20 -12.065 4.628 -3.997 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.298 4.820 -1.772 1.00 0.00 N ATOM 0 H GLN A 20 -7.565 2.707 -5.116 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.668 1.524 -2.663 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.978 3.988 -3.465 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.082 3.320 -4.651 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.279 2.197 -2.652 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.331 3.263 -1.634 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.022 4.491 -0.847 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.981 5.572 -1.863 1.00 0.00 H new ATOM 265 N CYS A 21 -10.174 -0.170 -3.664 1.00 0.00 N ATOM 266 CA CYS A 21 -10.944 -1.265 -4.243 1.00 0.00 C ATOM 267 C CYS A 21 -12.019 -0.734 -5.186 1.00 0.00 C ATOM 268 O CYS A 21 -12.462 0.408 -5.060 1.00 0.00 O ATOM 269 CB CYS A 21 -11.589 -2.103 -3.137 1.00 0.00 C ATOM 270 SG CYS A 21 -12.170 -3.739 -3.687 1.00 0.00 S ATOM 0 H CYS A 21 -10.105 -0.195 -2.647 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.262 -1.894 -4.815 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.868 -2.238 -2.331 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.432 -1.551 -2.722 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.320 -3.998 -3.139 1.00 0.00 H new ATOM 275 N SER A 22 -12.435 -1.571 -6.131 1.00 0.00 N ATOM 276 CA SER A 22 -13.456 -1.185 -7.098 1.00 0.00 C ATOM 277 C SER A 22 -14.854 -1.366 -6.514 1.00 0.00 C ATOM 278 O SER A 22 -15.797 -0.679 -6.907 1.00 0.00 O ATOM 279 CB SER A 22 -13.315 -2.012 -8.378 1.00 0.00 C ATOM 280 OG SER A 22 -14.458 -1.872 -9.204 1.00 0.00 O ATOM 0 H SER A 22 -12.081 -2.520 -6.248 1.00 0.00 H new ATOM 0 HA SER A 22 -13.315 -0.131 -7.337 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.427 -1.694 -8.924 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.173 -3.062 -8.123 1.00 0.00 H new ATOM 0 HG SER A 22 -14.417 -2.525 -9.933 1.00 0.00 H new ATOM 286 N PHE A 23 -14.979 -2.295 -5.573 1.00 0.00 N ATOM 287 CA PHE A 23 -16.261 -2.568 -4.934 1.00 0.00 C ATOM 288 C PHE A 23 -16.623 -1.463 -3.946 1.00 0.00 C ATOM 289 O PHE A 23 -15.765 -0.895 -3.270 1.00 0.00 O ATOM 290 CB PHE A 23 -16.219 -3.918 -4.214 1.00 0.00 C ATOM 291 CG PHE A 23 -15.992 -5.082 -5.136 1.00 0.00 C ATOM 292 CD1 PHE A 23 -16.905 -5.380 -6.135 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.867 -5.879 -5.003 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.699 -6.450 -6.985 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.655 -6.950 -5.850 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.573 -7.237 -6.842 1.00 0.00 C ATOM 0 H PHE A 23 -14.208 -2.872 -5.236 1.00 0.00 H new ATOM 0 HA PHE A 23 -17.025 -2.602 -5.710 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.427 -3.897 -3.466 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.158 -4.065 -3.680 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.788 -4.769 -6.251 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.147 -5.661 -4.228 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.418 -6.671 -7.760 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.773 -7.562 -5.737 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.410 -8.075 -7.504 1.00 0.00 H new ATOM 306 N PRO A 24 -17.924 -1.150 -3.859 1.00 0.00 N ATOM 307 CA PRO A 24 -18.430 -0.111 -2.957 1.00 0.00 C ATOM 308 C PRO A 24 -18.330 -0.518 -1.491 1.00 0.00 C ATOM 309 O PRO A 24 -17.842 0.245 -0.658 1.00 0.00 O ATOM 310 CB PRO A 24 -19.896 0.036 -3.372 1.00 0.00 C ATOM 311 CG PRO A 24 -20.254 -1.280 -3.973 1.00 0.00 C ATOM 312 CD PRO A 24 -19.002 -1.787 -4.635 1.00 0.00 C ATOM 0 HA PRO A 24 -17.856 0.812 -3.036 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.529 0.265 -2.515 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -20.025 0.847 -4.089 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.601 -1.976 -3.210 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.062 -1.172 -4.697 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.938 -2.874 -4.594 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.961 -1.504 -5.687 1.00 0.00 H new ATOM 320 N ASN A 25 -18.795 -1.724 -1.183 1.00 0.00 N ATOM 321 CA ASN A 25 -18.757 -2.232 0.184 1.00 0.00 C ATOM 322 C ASN A 25 -17.334 -2.213 0.732 1.00 0.00 C ATOM 323 O ASN A 25 -17.124 -2.150 1.944 1.00 0.00 O ATOM 324 CB ASN A 25 -19.318 -3.654 0.237 1.00 0.00 C ATOM 325 CG ASN A 25 -20.798 -3.705 -0.091 1.00 0.00 C ATOM 326 OD1 ASN A 25 -21.214 -4.385 -1.029 1.00 0.00 O ATOM 327 ND2 ASN A 25 -21.601 -2.984 0.683 1.00 0.00 N ATOM 0 H ASN A 25 -19.203 -2.368 -1.861 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.374 -1.582 0.804 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -18.771 -4.284 -0.465 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -19.155 -4.069 1.232 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -22.606 -2.979 0.511 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -21.212 -2.435 1.450 1.00 0.00 H new ATOM 334 N CYS A 26 -16.358 -2.269 -0.168 1.00 0.00 N ATOM 335 CA CYS A 26 -14.954 -2.259 0.223 1.00 0.00 C ATOM 336 C CYS A 26 -14.440 -0.829 0.367 1.00 0.00 C ATOM 337 O CYS A 26 -14.274 -0.326 1.477 1.00 0.00 O ATOM 338 CB CYS A 26 -14.110 -3.015 -0.805 1.00 0.00 C ATOM 339 SG CYS A 26 -13.502 -4.631 -0.224 1.00 0.00 S ATOM 0 H CYS A 26 -16.514 -2.322 -1.175 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.868 -2.757 1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.704 -3.165 -1.707 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.257 -2.397 -1.084 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.211 -5.379 -1.247 1.00 0.00 H new ATOM 344 N GLY A 27 -14.190 -0.179 -0.766 1.00 0.00 N ATOM 345 CA GLY A 27 -13.697 1.186 -0.745 1.00 0.00 C ATOM 346 C GLY A 27 -12.497 1.355 0.164 1.00 0.00 C ATOM 347 O GLY A 27 -12.274 2.432 0.718 1.00 0.00 O ATOM 0 H GLY A 27 -14.320 -0.573 -1.698 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.427 1.487 -1.757 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.495 1.852 -0.416 1.00 0.00 H new ATOM 351 N LYS A 28 -11.720 0.288 0.321 1.00 0.00 N ATOM 352 CA LYS A 28 -10.535 0.322 1.170 1.00 0.00 C ATOM 353 C LYS A 28 -9.290 0.652 0.354 1.00 0.00 C ATOM 354 O LYS A 28 -9.188 0.283 -0.816 1.00 0.00 O ATOM 355 CB LYS A 28 -10.352 -1.022 1.879 1.00 0.00 C ATOM 356 CG LYS A 28 -11.486 -1.368 2.828 1.00 0.00 C ATOM 357 CD LYS A 28 -11.218 -2.670 3.566 1.00 0.00 C ATOM 358 CE LYS A 28 -12.341 -3.002 4.536 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.675 -2.956 3.877 1.00 0.00 N ATOM 0 H LYS A 28 -11.890 -0.611 -0.129 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.676 1.104 1.916 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.263 -1.809 1.130 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.415 -1.005 2.436 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.618 -0.561 3.548 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.418 -1.451 2.268 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.106 -3.481 2.846 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.276 -2.594 4.110 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.177 -3.995 4.955 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.322 -2.298 5.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.378 -3.426 4.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.954 -1.965 3.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.626 -3.445 2.960 1.00 0.00 H new ATOM 373 N TRP A 29 -8.346 1.348 0.977 1.00 0.00 N ATOM 374 CA TRP A 29 -7.107 1.726 0.308 1.00 0.00 C ATOM 375 C TRP A 29 -6.002 0.716 0.598 1.00 0.00 C ATOM 376 O TRP A 29 -5.429 0.705 1.688 1.00 0.00 O ATOM 377 CB TRP A 29 -6.668 3.122 0.752 1.00 0.00 C ATOM 378 CG TRP A 29 -7.439 4.225 0.092 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.481 4.929 0.624 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.230 4.747 -1.225 1.00 0.00 C ATOM 381 NE1 TRP A 29 -8.933 5.858 -0.282 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.181 5.767 -1.424 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.331 4.454 -2.254 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.257 6.492 -2.610 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.408 5.175 -3.431 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.365 6.184 -3.601 1.00 0.00 C ATOM 0 H TRP A 29 -8.415 1.662 1.945 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.292 1.736 -0.766 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.783 3.205 1.833 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.608 3.248 0.533 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.890 4.778 1.612 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.703 6.509 -0.129 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.589 3.678 -2.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -8.994 7.270 -2.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.719 4.957 -4.233 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.399 6.729 -4.532 1.00 0.00 H new ATOM 397 N ARG A 30 -5.706 -0.130 -0.383 1.00 0.00 N ATOM 398 CA ARG A 30 -4.670 -1.144 -0.231 1.00 0.00 C ATOM 399 C ARG A 30 -3.295 -0.571 -0.564 1.00 0.00 C ATOM 400 O ARG A 30 -3.187 0.462 -1.225 1.00 0.00 O ATOM 401 CB ARG A 30 -4.965 -2.345 -1.132 1.00 0.00 C ATOM 402 CG ARG A 30 -6.349 -2.938 -0.923 1.00 0.00 C ATOM 403 CD ARG A 30 -6.387 -3.845 0.298 1.00 0.00 C ATOM 404 NE ARG A 30 -6.936 -3.165 1.468 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.439 -3.802 2.519 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.462 -5.128 2.546 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.921 -3.114 3.546 1.00 0.00 N ATOM 0 H ARG A 30 -6.169 -0.133 -1.292 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.667 -1.471 0.809 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.863 -2.041 -2.174 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.217 -3.117 -0.951 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.076 -2.135 -0.804 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.641 -3.504 -1.808 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.988 -4.727 0.076 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.379 -4.194 0.522 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.933 -2.145 1.478 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.093 -5.661 1.758 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.849 -5.615 3.354 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.906 -2.094 3.529 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.307 -3.605 4.353 1.00 0.00 H new ATOM 421 N ARG A 31 -2.250 -1.247 -0.101 1.00 0.00 N ATOM 422 CA ARG A 31 -0.883 -0.804 -0.348 1.00 0.00 C ATOM 423 C ARG A 31 -0.143 -1.795 -1.243 1.00 0.00 C ATOM 424 O ARG A 31 0.119 -2.931 -0.845 1.00 0.00 O ATOM 425 CB ARG A 31 -0.132 -0.636 0.974 1.00 0.00 C ATOM 426 CG ARG A 31 -0.263 -1.831 1.905 1.00 0.00 C ATOM 427 CD ARG A 31 0.367 -1.552 3.261 1.00 0.00 C ATOM 428 NE ARG A 31 0.691 -2.783 3.978 1.00 0.00 N ATOM 429 CZ ARG A 31 1.532 -2.836 5.004 1.00 0.00 C ATOM 430 NH1 ARG A 31 2.131 -1.733 5.433 1.00 0.00 N ATOM 431 NH2 ARG A 31 1.775 -3.994 5.605 1.00 0.00 N ATOM 0 H ARG A 31 -2.323 -2.104 0.447 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.927 0.158 -0.859 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.924 -0.464 0.763 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.504 0.253 1.483 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.317 -2.078 2.036 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.214 -2.700 1.453 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.274 -0.962 3.125 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.316 -0.952 3.862 1.00 0.00 H new ATOM 0 HE ARG A 31 0.247 -3.649 3.674 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.946 -0.841 4.974 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.777 -1.777 6.221 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.316 -4.844 5.279 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.421 -4.034 6.393 1.00 0.00 H new ATOM 445 N LEU A 32 0.189 -1.358 -2.452 1.00 0.00 N ATOM 446 CA LEU A 32 0.898 -2.205 -3.404 1.00 0.00 C ATOM 447 C LEU A 32 2.377 -2.308 -3.046 1.00 0.00 C ATOM 448 O LEU A 32 2.813 -1.793 -2.016 1.00 0.00 O ATOM 449 CB LEU A 32 0.741 -1.655 -4.823 1.00 0.00 C ATOM 450 CG LEU A 32 -0.690 -1.559 -5.352 1.00 0.00 C ATOM 451 CD1 LEU A 32 -0.720 -0.825 -6.683 1.00 0.00 C ATOM 452 CD2 LEU A 32 -1.301 -2.946 -5.491 1.00 0.00 C ATOM 0 H LEU A 32 -0.022 -0.421 -2.797 1.00 0.00 H new ATOM 0 HA LEU A 32 0.462 -3.203 -3.358 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.187 -0.661 -4.857 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.316 -2.286 -5.501 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.284 -0.992 -4.636 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.747 -0.767 -7.043 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.324 0.182 -6.552 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.111 -1.363 -7.409 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.320 -2.859 -5.869 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.706 -3.538 -6.186 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.316 -3.436 -4.518 1.00 0.00 H new ATOM 464 N CYS A 33 3.143 -2.972 -3.904 1.00 0.00 N ATOM 465 CA CYS A 33 4.574 -3.140 -3.679 1.00 0.00 C ATOM 466 C CYS A 33 5.251 -1.793 -3.453 1.00 0.00 C ATOM 467 O CYS A 33 5.896 -1.574 -2.428 1.00 0.00 O ATOM 468 CB CYS A 33 5.218 -3.855 -4.868 1.00 0.00 C ATOM 469 SG CYS A 33 6.971 -4.235 -4.641 1.00 0.00 S ATOM 0 H CYS A 33 2.797 -3.403 -4.762 1.00 0.00 H new ATOM 0 HA CYS A 33 4.707 -3.747 -2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.678 -4.783 -5.056 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.104 -3.234 -5.757 1.00 0.00 H new ATOM 0 HG CYS A 33 7.659 -3.706 -5.609 1.00 0.00 H new ATOM 475 N GLY A 34 5.102 -0.892 -4.420 1.00 0.00 N ATOM 476 CA GLY A 34 5.706 0.423 -4.308 1.00 0.00 C ATOM 477 C GLY A 34 6.146 0.975 -5.650 1.00 0.00 C ATOM 478 O GLY A 34 6.163 2.188 -5.854 1.00 0.00 O ATOM 0 H GLY A 34 4.574 -1.049 -5.278 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.992 1.110 -3.852 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.566 0.369 -3.641 1.00 0.00 H new ATOM 482 N ASN A 35 6.504 0.082 -6.567 1.00 0.00 N ATOM 483 CA ASN A 35 6.948 0.487 -7.896 1.00 0.00 C ATOM 484 C ASN A 35 5.805 0.396 -8.902 1.00 0.00 C ATOM 485 O ASN A 35 6.032 0.227 -10.101 1.00 0.00 O ATOM 486 CB ASN A 35 8.117 -0.388 -8.354 1.00 0.00 C ATOM 487 CG ASN A 35 7.731 -1.850 -8.477 1.00 0.00 C ATOM 488 OD1 ASN A 35 7.864 -2.590 -7.383 1.00 0.00 O flip ATOM 489 ND2 ASN A 35 7.320 -2.307 -9.543 1.00 0.00 N flip ATOM 0 H ASN A 35 6.495 -0.926 -6.414 1.00 0.00 H new ATOM 0 HA ASN A 35 7.279 1.524 -7.842 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.481 -0.029 -9.317 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.940 -0.290 -7.646 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.234 -1.700 -10.359 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.065 -3.292 -9.611 1.00 0.00 H new ATOM 496 N ILE A 36 4.578 0.511 -8.407 1.00 0.00 N ATOM 497 CA ILE A 36 3.400 0.443 -9.263 1.00 0.00 C ATOM 498 C ILE A 36 2.655 1.773 -9.279 1.00 0.00 C ATOM 499 O ILE A 36 2.453 2.396 -8.236 1.00 0.00 O ATOM 500 CB ILE A 36 2.435 -0.668 -8.808 1.00 0.00 C ATOM 501 CG1 ILE A 36 3.140 -2.026 -8.829 1.00 0.00 C ATOM 502 CG2 ILE A 36 1.199 -0.692 -9.694 1.00 0.00 C ATOM 503 CD1 ILE A 36 2.328 -3.138 -8.204 1.00 0.00 C ATOM 0 H ILE A 36 4.373 0.652 -7.418 1.00 0.00 H new ATOM 0 HA ILE A 36 3.754 0.215 -10.268 1.00 0.00 H new ATOM 0 HB ILE A 36 2.120 -0.459 -7.786 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.370 -2.291 -9.861 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.091 -1.941 -8.302 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.527 -1.482 -9.360 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.688 0.269 -9.632 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.495 -0.880 -10.726 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.889 -4.071 -8.254 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.120 -2.895 -7.162 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.388 -3.251 -8.745 1.00 0.00 H new ATOM 515 N ASP A 37 2.246 2.203 -10.468 1.00 0.00 N ATOM 516 CA ASP A 37 1.520 3.458 -10.619 1.00 0.00 C ATOM 517 C ASP A 37 0.045 3.201 -10.914 1.00 0.00 C ATOM 518 O ASP A 37 -0.327 2.188 -11.507 1.00 0.00 O ATOM 519 CB ASP A 37 2.138 4.298 -11.739 1.00 0.00 C ATOM 520 CG ASP A 37 2.706 5.609 -11.233 1.00 0.00 C ATOM 521 OD1 ASP A 37 3.884 5.626 -10.820 1.00 0.00 O ATOM 522 OD2 ASP A 37 1.972 6.619 -11.252 1.00 0.00 O ATOM 0 H ASP A 37 2.405 1.700 -11.341 1.00 0.00 H new ATOM 0 HA ASP A 37 1.594 4.007 -9.680 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.929 3.726 -12.224 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.381 4.502 -12.497 1.00 0.00 H new ATOM 527 N PRO A 38 -0.815 4.138 -10.490 1.00 0.00 N ATOM 528 CA PRO A 38 -2.263 4.035 -10.696 1.00 0.00 C ATOM 529 C PRO A 38 -2.653 4.200 -12.161 1.00 0.00 C ATOM 530 O PRO A 38 -3.686 3.695 -12.599 1.00 0.00 O ATOM 531 CB PRO A 38 -2.824 5.188 -9.860 1.00 0.00 C ATOM 532 CG PRO A 38 -1.712 6.176 -9.784 1.00 0.00 C ATOM 533 CD PRO A 38 -0.442 5.371 -9.776 1.00 0.00 C ATOM 0 HA PRO A 38 -2.647 3.056 -10.408 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.708 5.622 -10.327 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -3.121 4.849 -8.868 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -1.737 6.857 -10.634 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.793 6.786 -8.884 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.370 5.896 -10.279 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.106 5.161 -8.761 1.00 0.00 H new ATOM 541 N SER A 39 -1.819 4.910 -12.914 1.00 0.00 N ATOM 542 CA SER A 39 -2.078 5.144 -14.330 1.00 0.00 C ATOM 543 C SER A 39 -1.977 3.845 -15.123 1.00 0.00 C ATOM 544 O SER A 39 -2.691 3.648 -16.107 1.00 0.00 O ATOM 545 CB SER A 39 -1.093 6.173 -14.887 1.00 0.00 C ATOM 546 OG SER A 39 -1.591 7.491 -14.735 1.00 0.00 O ATOM 0 H SER A 39 -0.958 5.333 -12.567 1.00 0.00 H new ATOM 0 HA SER A 39 -3.092 5.532 -14.429 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.136 6.081 -14.372 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.908 5.970 -15.942 1.00 0.00 H new ATOM 0 HG SER A 39 -0.942 8.130 -15.097 1.00 0.00 H new ATOM 552 N VAL A 40 -1.085 2.961 -14.688 1.00 0.00 N ATOM 553 CA VAL A 40 -0.890 1.680 -15.355 1.00 0.00 C ATOM 554 C VAL A 40 -1.701 0.579 -14.680 1.00 0.00 C ATOM 555 O VAL A 40 -1.330 -0.595 -14.722 1.00 0.00 O ATOM 556 CB VAL A 40 0.596 1.274 -15.367 1.00 0.00 C ATOM 557 CG1 VAL A 40 1.423 2.298 -16.129 1.00 0.00 C ATOM 558 CG2 VAL A 40 1.114 1.108 -13.947 1.00 0.00 C ATOM 0 H VAL A 40 -0.486 3.109 -13.876 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.234 1.803 -16.382 1.00 0.00 H new ATOM 0 HB VAL A 40 0.689 0.315 -15.877 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.470 1.995 -16.127 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.066 2.362 -17.157 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.327 3.272 -15.650 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.165 0.821 -13.974 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.009 2.050 -13.409 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.540 0.334 -13.438 1.00 0.00 H new ATOM 568 N LEU A 41 -2.809 0.966 -14.059 1.00 0.00 N ATOM 569 CA LEU A 41 -3.675 0.012 -13.374 1.00 0.00 C ATOM 570 C LEU A 41 -5.080 0.029 -13.967 1.00 0.00 C ATOM 571 O LEU A 41 -5.538 1.032 -14.513 1.00 0.00 O ATOM 572 CB LEU A 41 -3.736 0.330 -11.879 1.00 0.00 C ATOM 573 CG LEU A 41 -2.566 -0.180 -11.036 1.00 0.00 C ATOM 574 CD1 LEU A 41 -2.493 0.571 -9.716 1.00 0.00 C ATOM 575 CD2 LEU A 41 -2.696 -1.676 -10.794 1.00 0.00 C ATOM 0 H LEU A 41 -3.129 1.933 -14.015 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.255 -0.985 -13.510 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.799 1.412 -11.760 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.658 -0.089 -11.476 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.641 -0.000 -11.585 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.655 0.195 -9.129 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.352 1.634 -9.910 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.420 0.423 -9.161 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.855 -2.022 -10.193 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.628 -1.880 -10.266 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.698 -2.200 -11.750 1.00 0.00 H new ATOM 587 N PRO A 42 -5.783 -1.108 -13.856 1.00 0.00 N ATOM 588 CA PRO A 42 -7.148 -1.249 -14.372 1.00 0.00 C ATOM 589 C PRO A 42 -8.157 -0.432 -13.573 1.00 0.00 C ATOM 590 O PRO A 42 -7.842 0.084 -12.501 1.00 0.00 O ATOM 591 CB PRO A 42 -7.432 -2.745 -14.221 1.00 0.00 C ATOM 592 CG PRO A 42 -6.539 -3.191 -13.115 1.00 0.00 C ATOM 593 CD PRO A 42 -5.300 -2.344 -13.217 1.00 0.00 C ATOM 0 HA PRO A 42 -7.236 -0.886 -15.396 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.480 -2.927 -13.981 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -7.218 -3.284 -15.144 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -7.022 -3.061 -12.147 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.297 -4.250 -13.211 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.866 -2.147 -12.237 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.529 -2.830 -13.814 1.00 0.00 H new ATOM 601 N ASP A 43 -9.370 -0.318 -14.102 1.00 0.00 N ATOM 602 CA ASP A 43 -10.427 0.436 -13.437 1.00 0.00 C ATOM 603 C ASP A 43 -11.222 -0.461 -12.493 1.00 0.00 C ATOM 604 O ASP A 43 -11.789 0.008 -11.507 1.00 0.00 O ATOM 605 CB ASP A 43 -11.362 1.065 -14.471 1.00 0.00 C ATOM 606 CG ASP A 43 -10.619 1.921 -15.478 1.00 0.00 C ATOM 607 OD1 ASP A 43 -10.121 2.997 -15.088 1.00 0.00 O ATOM 608 OD2 ASP A 43 -10.537 1.515 -16.656 1.00 0.00 O ATOM 0 H ASP A 43 -9.646 -0.738 -14.990 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.961 1.228 -12.851 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.901 0.277 -14.996 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.107 1.675 -13.960 1.00 0.00 H new ATOM 613 N ASN A 44 -11.260 -1.753 -12.803 1.00 0.00 N ATOM 614 CA ASN A 44 -11.987 -2.715 -11.983 1.00 0.00 C ATOM 615 C ASN A 44 -11.047 -3.422 -11.011 1.00 0.00 C ATOM 616 O ASN A 44 -11.229 -4.599 -10.702 1.00 0.00 O ATOM 617 CB ASN A 44 -12.690 -3.744 -12.871 1.00 0.00 C ATOM 618 CG ASN A 44 -11.773 -4.309 -13.939 1.00 0.00 C ATOM 619 OD1 ASN A 44 -10.550 -4.292 -13.795 1.00 0.00 O ATOM 620 ND2 ASN A 44 -12.361 -4.813 -15.017 1.00 0.00 N ATOM 0 H ASN A 44 -10.796 -2.158 -13.616 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.735 -2.171 -11.406 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -13.066 -4.558 -12.251 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -13.554 -3.280 -13.346 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -11.796 -5.207 -15.769 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -13.378 -4.806 -15.093 1.00 0.00 H new ATOM 627 N TRP A 45 -10.043 -2.695 -10.534 1.00 0.00 N ATOM 628 CA TRP A 45 -9.075 -3.252 -9.597 1.00 0.00 C ATOM 629 C TRP A 45 -9.716 -3.504 -8.237 1.00 0.00 C ATOM 630 O TRP A 45 -10.567 -2.735 -7.790 1.00 0.00 O ATOM 631 CB TRP A 45 -7.880 -2.309 -9.444 1.00 0.00 C ATOM 632 CG TRP A 45 -6.763 -2.891 -8.633 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.618 -3.465 -9.107 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.686 -2.957 -7.204 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.834 -3.884 -8.059 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.466 -3.584 -6.882 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.527 -2.547 -6.167 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -5.071 -3.809 -5.566 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.133 -2.771 -4.861 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.914 -3.397 -4.570 1.00 0.00 C ATOM 0 H TRP A 45 -9.878 -1.719 -10.781 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.728 -4.205 -9.997 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.503 -2.048 -10.433 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.215 -1.383 -8.976 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.366 -3.574 -10.152 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.928 -4.344 -8.144 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.469 -2.063 -6.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.132 -4.292 -5.339 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.776 -2.458 -4.051 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.634 -3.558 -3.539 1.00 0.00 H new ATOM 651 N SER A 46 -9.303 -4.585 -7.583 1.00 0.00 N ATOM 652 CA SER A 46 -9.841 -4.939 -6.275 1.00 0.00 C ATOM 653 C SER A 46 -8.729 -5.403 -5.338 1.00 0.00 C ATOM 654 O SER A 46 -7.568 -5.504 -5.735 1.00 0.00 O ATOM 655 CB SER A 46 -10.897 -6.037 -6.414 1.00 0.00 C ATOM 656 OG SER A 46 -10.490 -7.020 -7.351 1.00 0.00 O ATOM 0 H SER A 46 -8.598 -5.231 -7.938 1.00 0.00 H new ATOM 0 HA SER A 46 -10.306 -4.050 -5.848 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.071 -6.504 -5.444 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.843 -5.598 -6.730 1.00 0.00 H new ATOM 0 HG SER A 46 -11.181 -7.712 -7.421 1.00 0.00 H new ATOM 662 N CYS A 47 -9.093 -5.683 -4.091 1.00 0.00 N ATOM 663 CA CYS A 47 -8.129 -6.135 -3.096 1.00 0.00 C ATOM 664 C CYS A 47 -7.442 -7.420 -3.548 1.00 0.00 C ATOM 665 O CYS A 47 -6.287 -7.673 -3.206 1.00 0.00 O ATOM 666 CB CYS A 47 -8.822 -6.361 -1.750 1.00 0.00 C ATOM 667 SG CYS A 47 -9.801 -4.938 -1.170 1.00 0.00 S ATOM 0 H CYS A 47 -10.050 -5.605 -3.746 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.372 -5.359 -2.982 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.476 -7.229 -1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.067 -6.599 -1.000 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.603 -4.548 -2.116 1.00 0.00 H new ATOM 672 N ASP A 48 -8.161 -8.229 -4.320 1.00 0.00 N ATOM 673 CA ASP A 48 -7.621 -9.487 -4.821 1.00 0.00 C ATOM 674 C ASP A 48 -6.439 -9.239 -5.752 1.00 0.00 C ATOM 675 O ASP A 48 -5.644 -10.141 -6.015 1.00 0.00 O ATOM 676 CB ASP A 48 -8.707 -10.276 -5.554 1.00 0.00 C ATOM 677 CG ASP A 48 -8.165 -11.526 -6.219 1.00 0.00 C ATOM 678 OD1 ASP A 48 -7.977 -12.539 -5.514 1.00 0.00 O ATOM 679 OD2 ASP A 48 -7.928 -11.491 -7.445 1.00 0.00 O ATOM 0 H ASP A 48 -9.119 -8.035 -4.612 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.272 -10.069 -3.968 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.489 -10.554 -4.848 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.169 -9.638 -6.308 1.00 0.00 H new ATOM 684 N GLN A 49 -6.331 -8.011 -6.249 1.00 0.00 N ATOM 685 CA GLN A 49 -5.246 -7.645 -7.152 1.00 0.00 C ATOM 686 C GLN A 49 -4.143 -6.902 -6.406 1.00 0.00 C ATOM 687 O GLN A 49 -3.455 -6.057 -6.976 1.00 0.00 O ATOM 688 CB GLN A 49 -5.777 -6.779 -8.296 1.00 0.00 C ATOM 689 CG GLN A 49 -6.636 -7.544 -9.290 1.00 0.00 C ATOM 690 CD GLN A 49 -7.294 -6.637 -10.312 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.617 -5.934 -11.062 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.621 -6.649 -10.346 1.00 0.00 N ATOM 0 H GLN A 49 -6.981 -7.253 -6.042 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.826 -8.562 -7.564 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.362 -5.959 -7.879 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.934 -6.333 -8.824 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.020 -8.280 -9.806 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.406 -8.096 -8.750 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.142 -7.248 -9.705 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.119 -6.060 -11.013 1.00 0.00 H new ATOM 701 N ASN A 50 -3.981 -7.223 -5.126 1.00 0.00 N ATOM 702 CA ASN A 50 -2.962 -6.585 -4.301 1.00 0.00 C ATOM 703 C ASN A 50 -1.700 -7.440 -4.237 1.00 0.00 C ATOM 704 O ASN A 50 -1.757 -8.663 -4.376 1.00 0.00 O ATOM 705 CB ASN A 50 -3.498 -6.341 -2.889 1.00 0.00 C ATOM 706 CG ASN A 50 -2.856 -5.137 -2.227 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.815 -4.048 -2.799 1.00 0.00 O ATOM 708 ND2 ASN A 50 -2.351 -5.329 -1.014 1.00 0.00 N ATOM 0 H ASN A 50 -4.542 -7.921 -4.638 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.709 -5.628 -4.757 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.577 -6.195 -2.933 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.320 -7.226 -2.278 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.907 -4.556 -0.518 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.407 -6.249 -0.578 1.00 0.00 H new ATOM 715 N THR A 51 -0.560 -6.789 -4.026 1.00 0.00 N ATOM 716 CA THR A 51 0.716 -7.488 -3.944 1.00 0.00 C ATOM 717 C THR A 51 1.029 -7.895 -2.509 1.00 0.00 C ATOM 718 O THR A 51 1.806 -8.820 -2.271 1.00 0.00 O ATOM 719 CB THR A 51 1.868 -6.619 -4.482 1.00 0.00 C ATOM 720 OG1 THR A 51 2.109 -5.521 -3.595 1.00 0.00 O ATOM 721 CG2 THR A 51 1.546 -6.094 -5.873 1.00 0.00 C ATOM 0 H THR A 51 -0.495 -5.778 -3.909 1.00 0.00 H new ATOM 0 HA THR A 51 0.626 -8.382 -4.561 1.00 0.00 H new ATOM 0 HB THR A 51 2.763 -7.238 -4.544 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.065 -5.474 -3.385 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.374 -5.483 -6.232 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.393 -6.933 -6.552 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.640 -5.489 -5.833 1.00 0.00 H new ATOM 729 N ASP A 52 0.419 -7.199 -1.555 1.00 0.00 N ATOM 730 CA ASP A 52 0.631 -7.490 -0.142 1.00 0.00 C ATOM 731 C ASP A 52 -0.375 -8.522 0.358 1.00 0.00 C ATOM 732 O ASP A 52 -1.565 -8.234 0.484 1.00 0.00 O ATOM 733 CB ASP A 52 0.520 -6.208 0.686 1.00 0.00 C ATOM 734 CG ASP A 52 1.020 -6.391 2.105 1.00 0.00 C ATOM 735 OD1 ASP A 52 1.708 -7.401 2.366 1.00 0.00 O ATOM 736 OD2 ASP A 52 0.724 -5.526 2.956 1.00 0.00 O ATOM 0 H ASP A 52 -0.226 -6.430 -1.735 1.00 0.00 H new ATOM 0 HA ASP A 52 1.633 -7.902 -0.028 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.091 -5.416 0.202 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.520 -5.883 0.709 1.00 0.00 H new ATOM 741 N VAL A 53 0.111 -9.726 0.641 1.00 0.00 N ATOM 742 CA VAL A 53 -0.745 -10.801 1.127 1.00 0.00 C ATOM 743 C VAL A 53 -1.508 -10.375 2.376 1.00 0.00 C ATOM 744 O VAL A 53 -2.581 -10.901 2.669 1.00 0.00 O ATOM 745 CB VAL A 53 0.071 -12.068 1.445 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.802 -12.559 0.204 1.00 0.00 C ATOM 747 CG2 VAL A 53 1.049 -11.801 2.579 1.00 0.00 C ATOM 0 H VAL A 53 1.094 -9.981 0.542 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.454 -11.025 0.330 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.617 -12.851 1.765 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.373 -13.455 0.449 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.078 -12.792 -0.577 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.480 -11.782 -0.150 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.617 -12.707 2.790 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.733 -11.003 2.289 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.499 -11.501 3.471 1.00 0.00 H new ATOM 757 N GLN A 54 -0.946 -9.417 3.107 1.00 0.00 N ATOM 758 CA GLN A 54 -1.574 -8.920 4.325 1.00 0.00 C ATOM 759 C GLN A 54 -2.870 -8.181 4.007 1.00 0.00 C ATOM 760 O GLN A 54 -3.752 -8.060 4.858 1.00 0.00 O ATOM 761 CB GLN A 54 -0.616 -7.993 5.076 1.00 0.00 C ATOM 762 CG GLN A 54 0.740 -8.619 5.358 1.00 0.00 C ATOM 763 CD GLN A 54 1.347 -8.134 6.660 1.00 0.00 C ATOM 764 OE1 GLN A 54 1.372 -6.935 6.938 1.00 0.00 O ATOM 765 NE2 GLN A 54 1.842 -9.066 7.466 1.00 0.00 N ATOM 0 H GLN A 54 -0.058 -8.970 2.877 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.811 -9.776 4.957 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.473 -7.083 4.493 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.074 -7.698 6.020 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.635 -9.703 5.392 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.420 -8.390 4.537 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.800 -10.049 7.196 1.00 0.00 H new ATOM 0 HE22 GLN A 54 2.264 -8.799 8.355 1.00 0.00 H new ATOM 774 N TYR A 55 -2.979 -7.690 2.778 1.00 0.00 N ATOM 775 CA TYR A 55 -4.166 -6.960 2.349 1.00 0.00 C ATOM 776 C TYR A 55 -4.494 -7.265 0.890 1.00 0.00 C ATOM 777 O TYR A 55 -4.656 -6.357 0.076 1.00 0.00 O ATOM 778 CB TYR A 55 -3.961 -5.456 2.534 1.00 0.00 C ATOM 779 CG TYR A 55 -3.560 -5.068 3.939 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.240 -5.172 4.360 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.502 -4.595 4.845 1.00 0.00 C ATOM 782 CE1 TYR A 55 -1.870 -4.819 5.644 1.00 0.00 C ATOM 783 CE2 TYR A 55 -4.141 -4.239 6.130 1.00 0.00 C ATOM 784 CZ TYR A 55 -2.824 -4.353 6.525 1.00 0.00 C ATOM 785 OH TYR A 55 -2.459 -3.999 7.803 1.00 0.00 O ATOM 0 H TYR A 55 -2.260 -7.784 2.061 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.004 -7.283 2.967 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.194 -5.114 1.839 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.883 -4.937 2.272 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.490 -5.535 3.672 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.534 -4.504 4.539 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.840 -4.907 5.956 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.886 -3.873 6.822 1.00 0.00 H new ATOM 0 HH TYR A 55 -3.248 -3.690 8.295 1.00 0.00 H new ATOM 795 N ASN A 56 -4.592 -8.551 0.568 1.00 0.00 N ATOM 796 CA ASN A 56 -4.901 -8.977 -0.792 1.00 0.00 C ATOM 797 C ASN A 56 -6.296 -9.591 -0.865 1.00 0.00 C ATOM 798 O ASN A 56 -6.603 -10.351 -1.784 1.00 0.00 O ATOM 799 CB ASN A 56 -3.860 -9.986 -1.281 1.00 0.00 C ATOM 800 CG ASN A 56 -4.186 -11.405 -0.856 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.761 -12.178 -1.622 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.819 -11.753 0.372 1.00 0.00 N ATOM 0 H ASN A 56 -4.462 -9.316 1.230 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.876 -8.099 -1.437 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.797 -9.941 -2.368 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.880 -9.710 -0.893 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.012 -12.694 0.714 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.344 -11.079 0.973 1.00 0.00 H new ATOM 809 N ARG A 57 -7.136 -9.257 0.109 1.00 0.00 N ATOM 810 CA ARG A 57 -8.497 -9.776 0.155 1.00 0.00 C ATOM 811 C ARG A 57 -9.494 -8.661 0.458 1.00 0.00 C ATOM 812 O ARG A 57 -9.143 -7.645 1.059 1.00 0.00 O ATOM 813 CB ARG A 57 -8.611 -10.876 1.211 1.00 0.00 C ATOM 814 CG ARG A 57 -7.659 -12.039 0.983 1.00 0.00 C ATOM 815 CD ARG A 57 -8.408 -13.306 0.602 1.00 0.00 C ATOM 816 NE ARG A 57 -7.527 -14.469 0.550 1.00 0.00 N ATOM 817 CZ ARG A 57 -7.893 -15.649 0.061 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.118 -15.820 -0.417 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.034 -16.659 0.048 1.00 0.00 N ATOM 0 H ARG A 57 -6.898 -8.629 0.877 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.732 -10.195 -0.823 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.417 -10.446 2.194 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.634 -11.252 1.223 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.952 -11.782 0.194 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.077 -12.217 1.887 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.205 -13.487 1.324 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.883 -13.168 -0.369 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.577 -14.370 0.909 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.781 -15.045 -0.410 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.397 -16.727 -0.792 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.091 -16.531 0.414 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.317 -17.564 -0.328 1.00 0.00 H new ATOM 833 N CYS A 58 -10.739 -8.857 0.037 1.00 0.00 N ATOM 834 CA CYS A 58 -11.788 -7.869 0.262 1.00 0.00 C ATOM 835 C CYS A 58 -12.360 -7.995 1.670 1.00 0.00 C ATOM 836 O CYS A 58 -13.199 -7.194 2.084 1.00 0.00 O ATOM 837 CB CYS A 58 -12.904 -8.035 -0.771 1.00 0.00 C ATOM 838 SG CYS A 58 -12.502 -7.361 -2.415 1.00 0.00 S ATOM 0 H CYS A 58 -11.046 -9.692 -0.462 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.348 -6.877 0.155 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.136 -9.095 -0.872 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.804 -7.545 -0.400 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.567 -6.466 -2.300 1.00 0.00 H new ATOM 843 N ASP A 59 -11.902 -9.004 2.402 1.00 0.00 N ATOM 844 CA ASP A 59 -12.367 -9.235 3.764 1.00 0.00 C ATOM 845 C ASP A 59 -11.419 -8.599 4.777 1.00 0.00 C ATOM 846 O ASP A 59 -11.815 -8.287 5.900 1.00 0.00 O ATOM 847 CB ASP A 59 -12.492 -10.735 4.036 1.00 0.00 C ATOM 848 CG ASP A 59 -13.454 -11.040 5.168 1.00 0.00 C ATOM 849 OD1 ASP A 59 -14.475 -10.331 5.286 1.00 0.00 O ATOM 850 OD2 ASP A 59 -13.185 -11.987 5.935 1.00 0.00 O ATOM 0 H ASP A 59 -11.208 -9.676 2.074 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.348 -8.772 3.870 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.830 -11.239 3.130 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.510 -11.140 4.279 1.00 0.00 H new ATOM 855 N ILE A 60 -10.168 -8.412 4.372 1.00 0.00 N ATOM 856 CA ILE A 60 -9.165 -7.813 5.244 1.00 0.00 C ATOM 857 C ILE A 60 -9.435 -6.328 5.455 1.00 0.00 C ATOM 858 O ILE A 60 -9.569 -5.555 4.505 1.00 0.00 O ATOM 859 CB ILE A 60 -7.745 -7.989 4.672 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.421 -9.475 4.501 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.723 -7.320 5.579 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.281 -9.738 3.543 1.00 0.00 C ATOM 0 H ILE A 60 -9.824 -8.666 3.446 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.230 -8.331 6.201 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.701 -7.512 3.693 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.172 -9.899 5.474 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.311 -9.994 4.145 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.725 -7.453 5.162 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.946 -6.256 5.655 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.765 -7.772 6.570 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.107 -10.812 3.471 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.535 -9.345 2.559 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.379 -9.248 3.908 1.00 0.00 H new ATOM 874 N PRO A 61 -9.516 -5.916 6.729 1.00 0.00 N ATOM 875 CA PRO A 61 -9.769 -4.519 7.094 1.00 0.00 C ATOM 876 C PRO A 61 -8.585 -3.613 6.774 1.00 0.00 C ATOM 877 O PRO A 61 -7.461 -4.083 6.601 1.00 0.00 O ATOM 878 CB PRO A 61 -9.998 -4.584 8.606 1.00 0.00 C ATOM 879 CG PRO A 61 -9.267 -5.805 9.048 1.00 0.00 C ATOM 880 CD PRO A 61 -9.367 -6.782 7.910 1.00 0.00 C ATOM 0 HA PRO A 61 -10.608 -4.098 6.539 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.616 -3.692 9.103 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -11.060 -4.651 8.843 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -8.226 -5.576 9.275 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.708 -6.217 9.956 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.478 -7.409 7.839 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.220 -7.451 8.028 1.00 0.00 H new ATOM 888 N GLU A 62 -8.846 -2.311 6.697 1.00 0.00 N ATOM 889 CA GLU A 62 -7.801 -1.340 6.397 1.00 0.00 C ATOM 890 C GLU A 62 -6.768 -1.288 7.519 1.00 0.00 C ATOM 891 O GLU A 62 -7.018 -1.759 8.628 1.00 0.00 O ATOM 892 CB GLU A 62 -8.409 0.048 6.184 1.00 0.00 C ATOM 893 CG GLU A 62 -9.371 0.117 5.009 1.00 0.00 C ATOM 894 CD GLU A 62 -10.143 1.421 4.964 1.00 0.00 C ATOM 895 OE1 GLU A 62 -11.184 1.518 5.647 1.00 0.00 O ATOM 896 OE2 GLU A 62 -9.707 2.345 4.245 1.00 0.00 O ATOM 0 H GLU A 62 -9.771 -1.906 6.838 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.301 -1.654 5.481 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.934 0.349 7.091 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.605 0.767 6.028 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.813 -0.003 4.080 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.073 -0.715 5.069 1.00 0.00 H new ATOM 903 N GLU A 63 -5.607 -0.712 7.221 1.00 0.00 N ATOM 904 CA GLU A 63 -4.536 -0.600 8.204 1.00 0.00 C ATOM 905 C GLU A 63 -4.577 0.758 8.900 1.00 0.00 C ATOM 906 O GLU A 63 -4.831 0.845 10.102 1.00 0.00 O ATOM 907 CB GLU A 63 -3.175 -0.801 7.534 1.00 0.00 C ATOM 908 CG GLU A 63 -1.998 -0.502 8.446 1.00 0.00 C ATOM 909 CD GLU A 63 -1.510 0.928 8.318 1.00 0.00 C ATOM 910 OE1 GLU A 63 -0.933 1.266 7.263 1.00 0.00 O ATOM 911 OE2 GLU A 63 -1.704 1.710 9.273 1.00 0.00 O ATOM 0 H GLU A 63 -5.385 -0.316 6.308 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.682 -1.378 8.953 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -3.100 -1.831 7.184 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -3.114 -0.160 6.654 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -2.287 -0.692 9.480 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -1.180 -1.183 8.213 1.00 0.00 H new