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 -140:sc= 0.341 USER MOD Set 1.2: A 26 CYS SG : rot 159:sc= 0.415 USER MOD Set 1.3: A 47 CYS SG : rot 52:sc= 0.555 USER MOD Set 1.4: A 58 CYS SG : rot -23:sc= 0.604 USER MOD Set 2.1: A 46 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 49 GLN : amide:sc= -0.88 K(o=-0.88,f=-3.1!) USER MOD Set 3.1: A 33 CYS SG : rot -123:sc= 0.0356 USER MOD Set 3.2: A 35 ASN : amide:sc= 0.105 X(o=0.14,f=-0.23) USER MOD Single : A 20 GLN : amide:sc= -0.0263 K(o=-0.026,f=-1.4!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.416 K(o=-0.42,f=-1.8) USER MOD Single : A 28 LYS NZ :NH3+ 166:sc= -0.0576 (180deg=-0.357) USER MOD Single : A 39 SER OG : rot 180:sc= 0.0953 USER MOD Single : A 44 ASN : amide:sc= -0.0546 K(o=-0.055,f=-1.7!) USER MOD Single : A 50 ASN : amide:sc= -0.698 X(o=-0.7,f=-0.82) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 TYR OH : rot 66:sc= 0.477 USER MOD Single : A 56 ASN : amide:sc= -0.512 K(o=-0.51,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.219 4.670 -2.999 1.00 0.00 N ATOM 193 CA VAL A 17 1.139 4.452 -3.953 1.00 0.00 C ATOM 194 C VAL A 17 0.024 3.614 -3.339 1.00 0.00 C ATOM 195 O VAL A 17 0.249 2.483 -2.908 1.00 0.00 O ATOM 196 CB VAL A 17 1.649 3.753 -5.228 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.537 4.690 -6.032 1.00 0.00 C ATOM 198 CG2 VAL A 17 2.393 2.474 -4.872 1.00 0.00 C ATOM 0 HA VAL A 17 0.747 5.434 -4.218 1.00 0.00 H new ATOM 0 HB VAL A 17 0.790 3.488 -5.845 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.888 4.179 -6.929 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.968 5.575 -6.318 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.393 4.989 -5.427 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.746 1.993 -5.784 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.244 2.714 -4.235 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.722 1.798 -4.342 1.00 0.00 H new ATOM 208 N TRP A 18 -1.179 4.175 -3.302 1.00 0.00 N ATOM 209 CA TRP A 18 -2.331 3.479 -2.740 1.00 0.00 C ATOM 210 C TRP A 18 -3.400 3.250 -3.803 1.00 0.00 C ATOM 211 O TRP A 18 -3.569 4.063 -4.712 1.00 0.00 O ATOM 212 CB TRP A 18 -2.916 4.277 -1.574 1.00 0.00 C ATOM 213 CG TRP A 18 -1.958 4.453 -0.435 1.00 0.00 C ATOM 214 CD1 TRP A 18 -0.857 5.260 -0.407 1.00 0.00 C ATOM 215 CD2 TRP A 18 -2.015 3.805 0.841 1.00 0.00 C ATOM 216 NE1 TRP A 18 -0.226 5.154 0.809 1.00 0.00 N ATOM 217 CE2 TRP A 18 -0.917 4.268 1.592 1.00 0.00 C ATOM 218 CE3 TRP A 18 -2.887 2.881 1.422 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.671 3.836 2.893 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.641 2.453 2.713 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.541 2.931 3.437 1.00 0.00 C ATOM 0 H TRP A 18 -1.382 5.110 -3.655 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.995 2.509 -2.374 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.226 5.258 -1.934 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.812 3.773 -1.211 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.530 5.889 -1.221 1.00 0.00 H new ATOM 0 HE1 TRP A 18 0.620 5.654 1.084 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.738 2.508 0.872 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.177 4.203 3.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.308 1.738 3.171 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.377 2.578 4.444 1.00 0.00 H new ATOM 232 N VAL A 19 -4.120 2.139 -3.682 1.00 0.00 N ATOM 233 CA VAL A 19 -5.174 1.805 -4.632 1.00 0.00 C ATOM 234 C VAL A 19 -6.481 1.488 -3.914 1.00 0.00 C ATOM 235 O VAL A 19 -6.515 0.659 -3.005 1.00 0.00 O ATOM 236 CB VAL A 19 -4.779 0.602 -5.509 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.760 1.019 -6.559 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.237 -0.529 -4.649 1.00 0.00 C ATOM 0 H VAL A 19 -3.992 1.456 -2.936 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.315 2.679 -5.268 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.670 0.242 -6.024 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.493 0.156 -7.169 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.189 1.794 -7.194 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.868 1.406 -6.067 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.963 -1.371 -5.285 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.358 -0.184 -4.106 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.001 -0.845 -3.939 1.00 0.00 H new ATOM 248 N GLN A 20 -7.555 2.152 -4.329 1.00 0.00 N ATOM 249 CA GLN A 20 -8.865 1.941 -3.724 1.00 0.00 C ATOM 250 C GLN A 20 -9.631 0.844 -4.456 1.00 0.00 C ATOM 251 O GLN A 20 -9.727 0.852 -5.683 1.00 0.00 O ATOM 252 CB GLN A 20 -9.672 3.240 -3.738 1.00 0.00 C ATOM 253 CG GLN A 20 -10.774 3.283 -2.692 1.00 0.00 C ATOM 254 CD GLN A 20 -11.770 4.398 -2.939 1.00 0.00 C ATOM 255 OE1 GLN A 20 -11.967 4.830 -4.075 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.406 4.872 -1.873 1.00 0.00 N ATOM 0 H GLN A 20 -7.544 2.840 -5.082 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.715 1.627 -2.691 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.996 4.080 -3.576 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.114 3.373 -4.725 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.299 2.328 -2.683 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.328 3.411 -1.705 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.212 4.485 -0.949 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.088 5.623 -1.978 1.00 0.00 H new ATOM 265 N CYS A 21 -10.176 -0.099 -3.694 1.00 0.00 N ATOM 266 CA CYS A 21 -10.934 -1.204 -4.269 1.00 0.00 C ATOM 267 C CYS A 21 -12.016 -0.688 -5.213 1.00 0.00 C ATOM 268 O CYS A 21 -12.461 0.454 -5.098 1.00 0.00 O ATOM 269 CB CYS A 21 -11.568 -2.046 -3.160 1.00 0.00 C ATOM 270 SG CYS A 21 -12.148 -3.683 -3.710 1.00 0.00 S ATOM 0 H CYS A 21 -10.107 -0.120 -2.677 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.245 -1.827 -4.840 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.841 -2.180 -2.359 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.410 -1.497 -2.738 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.283 -3.956 -3.138 1.00 0.00 H new ATOM 275 N SER A 22 -12.434 -1.538 -6.146 1.00 0.00 N ATOM 276 CA SER A 22 -13.461 -1.167 -7.113 1.00 0.00 C ATOM 277 C SER A 22 -14.854 -1.331 -6.514 1.00 0.00 C ATOM 278 O SER A 22 -15.793 -0.633 -6.898 1.00 0.00 O ATOM 279 CB SER A 22 -13.333 -2.020 -8.376 1.00 0.00 C ATOM 280 OG SER A 22 -14.515 -1.957 -9.156 1.00 0.00 O ATOM 0 H SER A 22 -12.077 -2.488 -6.253 1.00 0.00 H new ATOM 0 HA SER A 22 -13.318 -0.119 -7.375 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.485 -1.675 -8.967 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.130 -3.055 -8.101 1.00 0.00 H new ATOM 0 HG SER A 22 -14.407 -2.509 -9.958 1.00 0.00 H new ATOM 286 N PHE A 23 -14.981 -2.257 -5.569 1.00 0.00 N ATOM 287 CA PHE A 23 -16.259 -2.514 -4.917 1.00 0.00 C ATOM 288 C PHE A 23 -16.606 -1.395 -3.939 1.00 0.00 C ATOM 289 O PHE A 23 -15.739 -0.827 -3.273 1.00 0.00 O ATOM 290 CB PHE A 23 -16.220 -3.855 -4.181 1.00 0.00 C ATOM 291 CG PHE A 23 -16.017 -5.032 -5.092 1.00 0.00 C ATOM 292 CD1 PHE A 23 -16.962 -5.352 -6.054 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.882 -5.819 -4.986 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.778 -6.435 -6.892 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.692 -6.904 -5.822 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.641 -7.211 -6.777 1.00 0.00 C ATOM 0 H PHE A 23 -14.214 -2.842 -5.238 1.00 0.00 H new ATOM 0 HA PHE A 23 -17.030 -2.552 -5.687 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.417 -3.833 -3.444 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.153 -3.987 -3.632 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.852 -4.748 -6.150 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.136 -5.582 -4.241 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.523 -6.675 -7.637 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.803 -7.510 -5.728 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.495 -8.056 -7.433 1.00 0.00 H new ATOM 306 N PRO A 24 -17.904 -1.068 -3.850 1.00 0.00 N ATOM 307 CA PRO A 24 -18.395 -0.015 -2.957 1.00 0.00 C ATOM 308 C PRO A 24 -18.292 -0.406 -1.487 1.00 0.00 C ATOM 309 O PRO A 24 -17.795 0.361 -0.664 1.00 0.00 O ATOM 310 CB PRO A 24 -19.862 0.141 -3.367 1.00 0.00 C ATOM 311 CG PRO A 24 -20.235 -1.177 -3.951 1.00 0.00 C ATOM 312 CD PRO A 24 -18.991 -1.703 -4.613 1.00 0.00 C ATOM 0 HA PRO A 24 -17.812 0.901 -3.048 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.489 0.385 -2.509 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -19.987 0.945 -4.092 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.585 -1.861 -3.178 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.045 -1.069 -4.672 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.937 -2.790 -4.560 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.952 -1.433 -5.668 1.00 0.00 H new ATOM 320 N ASN A 25 -18.765 -1.606 -1.164 1.00 0.00 N ATOM 321 CA ASN A 25 -18.725 -2.099 0.208 1.00 0.00 C ATOM 322 C ASN A 25 -17.298 -2.090 0.749 1.00 0.00 C ATOM 323 O ASN A 25 -17.081 -2.026 1.959 1.00 0.00 O ATOM 324 CB ASN A 25 -19.301 -3.515 0.280 1.00 0.00 C ATOM 325 CG ASN A 25 -18.390 -4.543 -0.362 1.00 0.00 C ATOM 326 OD1 ASN A 25 -17.329 -4.869 0.172 1.00 0.00 O ATOM 327 ND2 ASN A 25 -18.800 -5.059 -1.515 1.00 0.00 N ATOM 0 H ASN A 25 -19.180 -2.254 -1.833 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.332 -1.435 0.824 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -19.469 -3.783 1.323 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -20.272 -3.535 -0.215 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -18.228 -5.755 -1.994 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -19.686 -4.760 -1.921 1.00 0.00 H new ATOM 334 N CYS A 26 -16.328 -2.155 -0.157 1.00 0.00 N ATOM 335 CA CYS A 26 -14.922 -2.154 0.227 1.00 0.00 C ATOM 336 C CYS A 26 -14.397 -0.728 0.368 1.00 0.00 C ATOM 337 O CYS A 26 -14.217 -0.229 1.477 1.00 0.00 O ATOM 338 CB CYS A 26 -14.089 -2.916 -0.807 1.00 0.00 C ATOM 339 SG CYS A 26 -13.479 -4.531 -0.226 1.00 0.00 S ATOM 0 H CYS A 26 -16.490 -2.209 -1.163 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.835 -2.651 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.691 -3.068 -1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.237 -2.301 -1.097 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.189 -5.279 -1.249 1.00 0.00 H new ATOM 344 N GLY A 27 -14.154 -0.078 -0.767 1.00 0.00 N ATOM 345 CA GLY A 27 -13.652 1.284 -0.748 1.00 0.00 C ATOM 346 C GLY A 27 -12.429 1.439 0.133 1.00 0.00 C ATOM 347 O GLY A 27 -12.178 2.515 0.676 1.00 0.00 O ATOM 0 H GLY A 27 -14.296 -0.470 -1.698 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.405 1.591 -1.764 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.437 1.952 -0.395 1.00 0.00 H new ATOM 351 N LYS A 28 -11.665 0.361 0.278 1.00 0.00 N ATOM 352 CA LYS A 28 -10.461 0.381 1.100 1.00 0.00 C ATOM 353 C LYS A 28 -9.226 0.656 0.249 1.00 0.00 C ATOM 354 O LYS A 28 -9.151 0.237 -0.906 1.00 0.00 O ATOM 355 CB LYS A 28 -10.300 -0.951 1.837 1.00 0.00 C ATOM 356 CG LYS A 28 -11.451 -1.271 2.774 1.00 0.00 C ATOM 357 CD LYS A 28 -11.207 -2.562 3.537 1.00 0.00 C ATOM 358 CE LYS A 28 -12.338 -2.857 4.510 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.665 -2.854 3.835 1.00 0.00 N ATOM 0 H LYS A 28 -11.859 -0.538 -0.164 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.563 1.183 1.831 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.205 -1.753 1.105 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.372 -0.930 2.409 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.586 -0.451 3.479 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.375 -1.355 2.202 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.106 -3.388 2.833 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.266 -2.491 4.082 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.171 -3.827 4.978 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.334 -2.114 5.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.374 -3.285 4.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.942 -1.875 3.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.606 -3.400 2.952 1.00 0.00 H new ATOM 373 N TRP A 29 -8.260 1.361 0.827 1.00 0.00 N ATOM 374 CA TRP A 29 -7.027 1.690 0.121 1.00 0.00 C ATOM 375 C TRP A 29 -5.927 0.687 0.449 1.00 0.00 C ATOM 376 O TRP A 29 -5.311 0.753 1.512 1.00 0.00 O ATOM 377 CB TRP A 29 -6.569 3.104 0.484 1.00 0.00 C ATOM 378 CG TRP A 29 -7.412 4.178 -0.134 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.487 4.804 0.431 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.251 4.751 -1.436 1.00 0.00 C ATOM 381 NE1 TRP A 29 -9.003 5.731 -0.442 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.262 5.719 -1.594 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.349 4.543 -2.483 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.395 6.474 -2.756 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.483 5.292 -3.637 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.499 6.248 -3.766 1.00 0.00 C ATOM 0 H TRP A 29 -8.307 1.716 1.782 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.228 1.644 -0.949 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.587 3.217 1.568 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.535 3.236 0.166 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.874 4.600 1.418 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.808 6.331 -0.261 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.561 3.810 -2.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.177 7.212 -2.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.793 5.138 -4.453 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.577 6.818 -4.680 1.00 0.00 H new ATOM 397 N ARG A 30 -5.686 -0.242 -0.471 1.00 0.00 N ATOM 398 CA ARG A 30 -4.661 -1.260 -0.278 1.00 0.00 C ATOM 399 C ARG A 30 -3.275 -0.703 -0.591 1.00 0.00 C ATOM 400 O ARG A 30 -3.135 0.234 -1.378 1.00 0.00 O ATOM 401 CB ARG A 30 -4.945 -2.475 -1.163 1.00 0.00 C ATOM 402 CG ARG A 30 -6.331 -3.066 -0.960 1.00 0.00 C ATOM 403 CD ARG A 30 -6.403 -3.886 0.319 1.00 0.00 C ATOM 404 NE ARG A 30 -6.918 -3.106 1.441 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.442 -3.649 2.534 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.520 -4.967 2.652 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.889 -2.872 3.513 1.00 0.00 N ATOM 0 H ARG A 30 -6.187 -0.310 -1.357 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.683 -1.567 0.768 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.832 -2.187 -2.208 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.199 -3.243 -0.961 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.068 -2.264 -0.922 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.588 -3.695 -1.812 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.042 -4.754 0.157 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.410 -4.262 0.565 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.873 -2.089 1.382 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.177 -5.567 1.902 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.923 -5.381 3.493 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.830 -1.857 3.426 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.291 -3.290 4.352 1.00 0.00 H new ATOM 421 N ARG A 31 -2.255 -1.284 0.031 1.00 0.00 N ATOM 422 CA ARG A 31 -0.881 -0.844 -0.179 1.00 0.00 C ATOM 423 C ARG A 31 -0.193 -1.699 -1.240 1.00 0.00 C ATOM 424 O ARG A 31 -0.375 -2.916 -1.286 1.00 0.00 O ATOM 425 CB ARG A 31 -0.095 -0.909 1.132 1.00 0.00 C ATOM 426 CG ARG A 31 -0.400 0.238 2.082 1.00 0.00 C ATOM 427 CD ARG A 31 0.774 0.523 3.005 1.00 0.00 C ATOM 428 NE ARG A 31 1.912 1.087 2.284 1.00 0.00 N ATOM 429 CZ ARG A 31 2.996 1.568 2.884 1.00 0.00 C ATOM 430 NH1 ARG A 31 3.087 1.555 4.206 1.00 0.00 N ATOM 431 NH2 ARG A 31 3.991 2.065 2.159 1.00 0.00 N ATOM 0 H ARG A 31 -2.354 -2.061 0.685 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.906 0.188 -0.528 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.316 -1.852 1.632 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.971 -0.909 0.907 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.639 1.133 1.508 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.281 -0.005 2.676 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.461 1.215 3.787 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.079 -0.399 3.499 1.00 0.00 H new ATOM 0 HE ARG A 31 1.873 1.113 1.265 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.324 1.175 4.766 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.920 1.925 4.664 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.924 2.078 1.141 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.823 2.434 2.620 1.00 0.00 H new ATOM 445 N LEU A 32 0.597 -1.054 -2.091 1.00 0.00 N ATOM 446 CA LEU A 32 1.313 -1.754 -3.152 1.00 0.00 C ATOM 447 C LEU A 32 2.820 -1.686 -2.929 1.00 0.00 C ATOM 448 O LEU A 32 3.296 -0.970 -2.047 1.00 0.00 O ATOM 449 CB LEU A 32 0.960 -1.155 -4.514 1.00 0.00 C ATOM 450 CG LEU A 32 -0.461 -1.417 -5.015 1.00 0.00 C ATOM 451 CD1 LEU A 32 -0.849 -0.399 -6.077 1.00 0.00 C ATOM 452 CD2 LEU A 32 -0.582 -2.832 -5.560 1.00 0.00 C ATOM 0 H LEU A 32 0.758 -0.047 -2.067 1.00 0.00 H new ATOM 0 HA LEU A 32 1.008 -2.800 -3.132 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.113 -0.077 -4.465 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.661 -1.544 -5.252 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.147 -1.313 -4.174 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.863 -0.601 -6.422 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.803 0.604 -5.653 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.159 -0.470 -6.918 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.600 -3.001 -5.912 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.115 -2.964 -6.388 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.348 -3.547 -4.771 1.00 0.00 H new ATOM 464 N CYS A 33 3.566 -2.434 -3.734 1.00 0.00 N ATOM 465 CA CYS A 33 5.021 -2.458 -3.626 1.00 0.00 C ATOM 466 C CYS A 33 5.592 -1.044 -3.662 1.00 0.00 C ATOM 467 O CYS A 33 6.106 -0.545 -2.662 1.00 0.00 O ATOM 468 CB CYS A 33 5.623 -3.294 -4.756 1.00 0.00 C ATOM 469 SG CYS A 33 7.425 -3.436 -4.689 1.00 0.00 S ATOM 0 H CYS A 33 3.188 -3.032 -4.469 1.00 0.00 H new ATOM 0 HA CYS A 33 5.283 -2.911 -2.670 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.189 -4.293 -4.725 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.339 -2.852 -5.711 1.00 0.00 H new ATOM 0 HG CYS A 33 7.936 -3.004 -5.804 1.00 0.00 H new ATOM 475 N GLY A 34 5.500 -0.404 -4.824 1.00 0.00 N ATOM 476 CA GLY A 34 6.013 0.945 -4.970 1.00 0.00 C ATOM 477 C GLY A 34 6.194 1.343 -6.421 1.00 0.00 C ATOM 478 O GLY A 34 6.157 2.526 -6.757 1.00 0.00 O ATOM 0 H GLY A 34 5.079 -0.796 -5.666 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.330 1.644 -4.487 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.969 1.025 -4.453 1.00 0.00 H new ATOM 482 N ASN A 35 6.392 0.352 -7.284 1.00 0.00 N ATOM 483 CA ASN A 35 6.582 0.605 -8.708 1.00 0.00 C ATOM 484 C ASN A 35 5.289 0.363 -9.481 1.00 0.00 C ATOM 485 O ASN A 35 5.302 -0.219 -10.566 1.00 0.00 O ATOM 486 CB ASN A 35 7.695 -0.287 -9.262 1.00 0.00 C ATOM 487 CG ASN A 35 7.581 -1.720 -8.780 1.00 0.00 C ATOM 488 OD1 ASN A 35 8.325 -2.151 -7.899 1.00 0.00 O ATOM 489 ND2 ASN A 35 6.646 -2.466 -9.358 1.00 0.00 N ATOM 0 H ASN A 35 6.425 -0.633 -7.023 1.00 0.00 H new ATOM 0 HA ASN A 35 6.868 1.650 -8.831 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.663 -0.269 -10.351 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.663 0.117 -8.965 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.522 -3.438 -9.075 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.052 -2.067 -10.084 1.00 0.00 H new ATOM 496 N ILE A 36 4.175 0.814 -8.914 1.00 0.00 N ATOM 497 CA ILE A 36 2.874 0.648 -9.551 1.00 0.00 C ATOM 498 C ILE A 36 2.110 1.967 -9.593 1.00 0.00 C ATOM 499 O ILE A 36 2.138 2.743 -8.637 1.00 0.00 O ATOM 500 CB ILE A 36 2.019 -0.404 -8.819 1.00 0.00 C ATOM 501 CG1 ILE A 36 2.742 -1.752 -8.793 1.00 0.00 C ATOM 502 CG2 ILE A 36 0.659 -0.539 -9.487 1.00 0.00 C ATOM 503 CD1 ILE A 36 3.663 -1.922 -7.605 1.00 0.00 C ATOM 0 H ILE A 36 4.147 1.297 -8.016 1.00 0.00 H new ATOM 0 HA ILE A 36 3.062 0.307 -10.569 1.00 0.00 H new ATOM 0 HB ILE A 36 1.866 -0.075 -7.791 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.002 -2.552 -8.786 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.321 -1.862 -9.710 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.067 -1.286 -8.958 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.143 0.421 -9.458 1.00 0.00 H new ATOM 0 HG23 ILE A 36 0.792 -0.849 -10.524 1.00 0.00 H new ATOM 0 HD11 ILE A 36 4.141 -2.900 -7.652 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.426 -1.144 -7.622 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.086 -1.844 -6.683 1.00 0.00 H new ATOM 515 N ASP A 37 1.428 2.214 -10.706 1.00 0.00 N ATOM 516 CA ASP A 37 0.653 3.438 -10.872 1.00 0.00 C ATOM 517 C ASP A 37 -0.808 3.120 -11.177 1.00 0.00 C ATOM 518 O ASP A 37 -1.134 2.085 -11.758 1.00 0.00 O ATOM 519 CB ASP A 37 1.246 4.294 -11.992 1.00 0.00 C ATOM 520 CG ASP A 37 1.682 5.662 -11.506 1.00 0.00 C ATOM 521 OD1 ASP A 37 0.846 6.589 -11.514 1.00 0.00 O ATOM 522 OD2 ASP A 37 2.861 5.806 -11.118 1.00 0.00 O ATOM 0 H ASP A 37 1.396 1.583 -11.507 1.00 0.00 H new ATOM 0 HA ASP A 37 0.697 3.996 -9.937 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.101 3.777 -12.427 1.00 0.00 H new ATOM 0 HB3 ASP A 37 0.508 4.412 -12.785 1.00 0.00 H new ATOM 527 N PRO A 38 -1.708 4.029 -10.775 1.00 0.00 N ATOM 528 CA PRO A 38 -3.149 3.867 -10.994 1.00 0.00 C ATOM 529 C PRO A 38 -3.529 3.996 -12.465 1.00 0.00 C ATOM 530 O PRO A 38 -4.402 3.280 -12.955 1.00 0.00 O ATOM 531 CB PRO A 38 -3.762 5.009 -10.181 1.00 0.00 C ATOM 532 CG PRO A 38 -2.689 6.041 -10.108 1.00 0.00 C ATOM 533 CD PRO A 38 -1.390 5.285 -10.076 1.00 0.00 C ATOM 0 HA PRO A 38 -3.498 2.879 -10.696 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -4.657 5.402 -10.663 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.057 4.673 -9.187 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.731 6.709 -10.968 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.803 6.660 -9.218 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.593 5.834 -10.578 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.056 5.103 -9.054 1.00 0.00 H new ATOM 541 N SER A 39 -2.868 4.913 -13.164 1.00 0.00 N ATOM 542 CA SER A 39 -3.140 5.138 -14.579 1.00 0.00 C ATOM 543 C SER A 39 -3.017 3.838 -15.369 1.00 0.00 C ATOM 544 O SER A 39 -3.856 3.532 -16.217 1.00 0.00 O ATOM 545 CB SER A 39 -2.179 6.185 -15.145 1.00 0.00 C ATOM 546 OG SER A 39 -1.663 7.012 -14.116 1.00 0.00 O ATOM 0 H SER A 39 -2.140 5.512 -12.774 1.00 0.00 H new ATOM 0 HA SER A 39 -4.162 5.505 -14.673 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.358 5.688 -15.663 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.697 6.798 -15.883 1.00 0.00 H new ATOM 0 HG SER A 39 -1.050 7.672 -14.503 1.00 0.00 H new ATOM 552 N VAL A 40 -1.965 3.077 -15.085 1.00 0.00 N ATOM 553 CA VAL A 40 -1.732 1.810 -15.767 1.00 0.00 C ATOM 554 C VAL A 40 -2.603 0.703 -15.184 1.00 0.00 C ATOM 555 O VAL A 40 -2.939 -0.263 -15.870 1.00 0.00 O ATOM 556 CB VAL A 40 -0.253 1.387 -15.673 1.00 0.00 C ATOM 557 CG1 VAL A 40 0.642 2.424 -16.335 1.00 0.00 C ATOM 558 CG2 VAL A 40 0.148 1.171 -14.222 1.00 0.00 C ATOM 0 H VAL A 40 -1.261 3.316 -14.387 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.995 1.961 -16.814 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.128 0.443 -16.204 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.683 2.108 -16.259 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.369 2.523 -17.386 1.00 0.00 H new ATOM 0 HG13 VAL A 40 0.517 3.385 -15.836 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.195 0.873 -14.174 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.009 2.097 -13.664 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.472 0.388 -13.786 1.00 0.00 H new ATOM 568 N LEU A 41 -2.968 0.851 -13.915 1.00 0.00 N ATOM 569 CA LEU A 41 -3.802 -0.136 -13.239 1.00 0.00 C ATOM 570 C LEU A 41 -5.210 -0.154 -13.827 1.00 0.00 C ATOM 571 O LEU A 41 -5.690 0.836 -14.380 1.00 0.00 O ATOM 572 CB LEU A 41 -3.867 0.163 -11.740 1.00 0.00 C ATOM 573 CG LEU A 41 -2.669 -0.302 -10.911 1.00 0.00 C ATOM 574 CD1 LEU A 41 -2.557 0.512 -9.631 1.00 0.00 C ATOM 575 CD2 LEU A 41 -2.784 -1.786 -10.593 1.00 0.00 C ATOM 0 H LEU A 41 -2.699 1.645 -13.334 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.353 -1.118 -13.388 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.978 1.239 -11.609 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.766 -0.302 -11.336 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.763 -0.145 -11.497 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.699 0.167 -9.054 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.427 1.565 -9.880 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.465 0.388 -9.040 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.923 -2.099 -10.003 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.698 -1.967 -10.027 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.814 -2.356 -11.522 1.00 0.00 H new ATOM 587 N PRO A 42 -5.888 -1.304 -13.704 1.00 0.00 N ATOM 588 CA PRO A 42 -7.252 -1.477 -14.214 1.00 0.00 C ATOM 589 C PRO A 42 -8.275 -0.675 -13.418 1.00 0.00 C ATOM 590 O PRO A 42 -8.065 -0.375 -12.243 1.00 0.00 O ATOM 591 CB PRO A 42 -7.504 -2.978 -14.049 1.00 0.00 C ATOM 592 CG PRO A 42 -6.598 -3.395 -12.943 1.00 0.00 C ATOM 593 CD PRO A 42 -5.377 -2.524 -13.056 1.00 0.00 C ATOM 0 HA PRO A 42 -7.351 -1.124 -15.240 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.547 -3.180 -13.804 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -7.282 -3.520 -14.968 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -7.080 -3.267 -11.974 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.335 -4.449 -13.031 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.945 -2.309 -12.079 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.598 -2.999 -13.652 1.00 0.00 H new ATOM 601 N ASP A 43 -9.383 -0.330 -14.065 1.00 0.00 N ATOM 602 CA ASP A 43 -10.440 0.437 -13.417 1.00 0.00 C ATOM 603 C ASP A 43 -11.245 -0.444 -12.466 1.00 0.00 C ATOM 604 O ASP A 43 -11.830 0.043 -11.500 1.00 0.00 O ATOM 605 CB ASP A 43 -11.365 1.057 -14.465 1.00 0.00 C ATOM 606 CG ASP A 43 -10.615 1.914 -15.466 1.00 0.00 C ATOM 607 OD1 ASP A 43 -10.052 2.951 -15.055 1.00 0.00 O ATOM 608 OD2 ASP A 43 -10.590 1.547 -16.659 1.00 0.00 O ATOM 0 H ASP A 43 -9.572 -0.570 -15.038 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.974 1.235 -12.838 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.893 0.264 -14.994 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.120 1.664 -13.965 1.00 0.00 H new ATOM 613 N ASN A 44 -11.271 -1.742 -12.750 1.00 0.00 N ATOM 614 CA ASN A 44 -12.006 -2.690 -11.921 1.00 0.00 C ATOM 615 C ASN A 44 -11.076 -3.380 -10.928 1.00 0.00 C ATOM 616 O ASN A 44 -11.316 -4.518 -10.524 1.00 0.00 O ATOM 617 CB ASN A 44 -12.700 -3.735 -12.797 1.00 0.00 C ATOM 618 CG ASN A 44 -13.952 -3.194 -13.460 1.00 0.00 C ATOM 619 OD1 ASN A 44 -14.488 -2.163 -13.052 1.00 0.00 O ATOM 620 ND2 ASN A 44 -14.425 -3.889 -14.488 1.00 0.00 N ATOM 0 H ASN A 44 -10.792 -2.161 -13.547 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.760 -2.136 -11.361 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -12.007 -4.081 -13.564 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -12.960 -4.601 -12.188 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -15.265 -3.574 -14.973 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -13.948 -4.738 -14.792 1.00 0.00 H new ATOM 627 N TRP A 45 -10.014 -2.684 -10.539 1.00 0.00 N ATOM 628 CA TRP A 45 -9.047 -3.230 -9.593 1.00 0.00 C ATOM 629 C TRP A 45 -9.693 -3.472 -8.233 1.00 0.00 C ATOM 630 O TRP A 45 -10.560 -2.711 -7.803 1.00 0.00 O ATOM 631 CB TRP A 45 -7.857 -2.280 -9.444 1.00 0.00 C ATOM 632 CG TRP A 45 -6.737 -2.855 -8.630 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.593 -3.433 -9.103 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.655 -2.908 -7.202 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.806 -3.842 -8.054 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.434 -3.531 -6.877 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.493 -2.488 -6.165 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -5.034 -3.744 -5.561 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.095 -2.701 -4.859 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.875 -3.323 -4.566 1.00 0.00 C ATOM 0 H TRP A 45 -9.800 -1.741 -10.864 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.694 -4.185 -9.982 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.482 -2.021 -10.434 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.196 -1.354 -8.980 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.344 -3.551 -10.147 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.900 -4.303 -8.138 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.435 -2.006 -6.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.094 -4.224 -5.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.736 -2.382 -4.050 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.592 -3.474 -3.535 1.00 0.00 H new ATOM 651 N SER A 46 -9.266 -4.536 -7.561 1.00 0.00 N ATOM 652 CA SER A 46 -9.806 -4.881 -6.251 1.00 0.00 C ATOM 653 C SER A 46 -8.697 -5.339 -5.310 1.00 0.00 C ATOM 654 O SER A 46 -7.534 -5.440 -5.703 1.00 0.00 O ATOM 655 CB SER A 46 -10.864 -5.978 -6.385 1.00 0.00 C ATOM 656 OG SER A 46 -10.458 -6.967 -7.315 1.00 0.00 O ATOM 0 H SER A 46 -8.547 -5.174 -7.902 1.00 0.00 H new ATOM 0 HA SER A 46 -10.270 -3.989 -5.830 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.040 -6.439 -5.413 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.809 -5.539 -6.705 1.00 0.00 H new ATOM 0 HG SER A 46 -11.150 -7.657 -7.381 1.00 0.00 H new ATOM 662 N CYS A 47 -9.065 -5.617 -4.063 1.00 0.00 N ATOM 663 CA CYS A 47 -8.103 -6.064 -3.063 1.00 0.00 C ATOM 664 C CYS A 47 -7.421 -7.356 -3.504 1.00 0.00 C ATOM 665 O CYS A 47 -6.269 -7.612 -3.155 1.00 0.00 O ATOM 666 CB CYS A 47 -8.797 -6.275 -1.716 1.00 0.00 C ATOM 667 SG CYS A 47 -9.773 -4.845 -1.150 1.00 0.00 S ATOM 0 H CYS A 47 -10.023 -5.540 -3.721 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.343 -5.291 -2.955 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.453 -7.143 -1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.043 -6.508 -0.964 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.590 -4.477 -2.092 1.00 0.00 H new ATOM 672 N ASP A 48 -8.141 -8.166 -4.274 1.00 0.00 N ATOM 673 CA ASP A 48 -7.606 -9.430 -4.764 1.00 0.00 C ATOM 674 C ASP A 48 -6.436 -9.193 -5.715 1.00 0.00 C ATOM 675 O ASP A 48 -5.650 -10.101 -5.984 1.00 0.00 O ATOM 676 CB ASP A 48 -8.700 -10.232 -5.472 1.00 0.00 C ATOM 677 CG ASP A 48 -8.172 -11.512 -6.089 1.00 0.00 C ATOM 678 OD1 ASP A 48 -7.723 -11.468 -7.254 1.00 0.00 O ATOM 679 OD2 ASP A 48 -8.208 -12.557 -5.408 1.00 0.00 O ATOM 0 H ASP A 48 -9.096 -7.969 -4.572 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.245 -10.000 -3.907 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.488 -10.474 -4.759 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.152 -9.617 -6.250 1.00 0.00 H new ATOM 684 N GLN A 49 -6.330 -7.969 -6.220 1.00 0.00 N ATOM 685 CA GLN A 49 -5.258 -7.614 -7.142 1.00 0.00 C ATOM 686 C GLN A 49 -4.124 -6.901 -6.411 1.00 0.00 C ATOM 687 O GLN A 49 -3.386 -6.117 -7.005 1.00 0.00 O ATOM 688 CB GLN A 49 -5.795 -6.724 -8.265 1.00 0.00 C ATOM 689 CG GLN A 49 -6.668 -7.466 -9.264 1.00 0.00 C ATOM 690 CD GLN A 49 -7.335 -6.537 -10.259 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.668 -5.768 -10.952 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.659 -6.603 -10.335 1.00 0.00 N ATOM 0 H GLN A 49 -6.973 -7.206 -6.007 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.866 -8.535 -7.574 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.371 -5.908 -7.827 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.955 -6.273 -8.793 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.060 -8.193 -9.803 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.433 -8.026 -8.726 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.172 -7.255 -9.742 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.163 -6.002 -10.987 1.00 0.00 H new ATOM 701 N ASN A 50 -3.994 -7.180 -5.118 1.00 0.00 N ATOM 702 CA ASN A 50 -2.951 -6.565 -4.306 1.00 0.00 C ATOM 703 C ASN A 50 -1.701 -7.439 -4.271 1.00 0.00 C ATOM 704 O ASN A 50 -1.769 -8.649 -4.493 1.00 0.00 O ATOM 705 CB ASN A 50 -3.459 -6.326 -2.882 1.00 0.00 C ATOM 706 CG ASN A 50 -2.783 -5.142 -2.218 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.617 -4.085 -2.828 1.00 0.00 O ATOM 708 ND2 ASN A 50 -2.388 -5.314 -0.962 1.00 0.00 N ATOM 0 H ASN A 50 -4.597 -7.827 -4.611 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.691 -5.608 -4.758 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.536 -6.159 -2.907 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.289 -7.221 -2.283 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.927 -4.553 -0.464 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.546 -6.207 -0.495 1.00 0.00 H new ATOM 715 N THR A 51 -0.559 -6.819 -3.991 1.00 0.00 N ATOM 716 CA THR A 51 0.707 -7.539 -3.928 1.00 0.00 C ATOM 717 C THR A 51 1.026 -7.965 -2.500 1.00 0.00 C ATOM 718 O THR A 51 1.800 -8.897 -2.278 1.00 0.00 O ATOM 719 CB THR A 51 1.868 -6.684 -4.469 1.00 0.00 C ATOM 720 OG1 THR A 51 2.091 -5.561 -3.608 1.00 0.00 O ATOM 721 CG2 THR A 51 1.570 -6.196 -5.879 1.00 0.00 C ATOM 0 H THR A 51 -0.485 -5.819 -3.804 1.00 0.00 H new ATOM 0 HA THR A 51 0.598 -8.425 -4.553 1.00 0.00 H new ATOM 0 HB THR A 51 2.764 -7.304 -4.498 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.832 -5.023 -3.957 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.404 -5.594 -6.240 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.429 -7.053 -6.538 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.663 -5.591 -5.871 1.00 0.00 H new ATOM 729 N ASP A 52 0.426 -7.278 -1.534 1.00 0.00 N ATOM 730 CA ASP A 52 0.646 -7.586 -0.126 1.00 0.00 C ATOM 731 C ASP A 52 -0.376 -8.602 0.374 1.00 0.00 C ATOM 732 O ASP A 52 -1.556 -8.286 0.529 1.00 0.00 O ATOM 733 CB ASP A 52 0.570 -6.311 0.715 1.00 0.00 C ATOM 734 CG ASP A 52 1.208 -6.479 2.080 1.00 0.00 C ATOM 735 OD1 ASP A 52 1.802 -7.549 2.330 1.00 0.00 O ATOM 736 OD2 ASP A 52 1.115 -5.541 2.898 1.00 0.00 O ATOM 0 H ASP A 52 -0.217 -6.504 -1.701 1.00 0.00 H new ATOM 0 HA ASP A 52 1.641 -8.019 -0.025 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.065 -5.498 0.183 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.474 -6.022 0.838 1.00 0.00 H new ATOM 741 N VAL A 53 0.084 -9.824 0.622 1.00 0.00 N ATOM 742 CA VAL A 53 -0.790 -10.887 1.104 1.00 0.00 C ATOM 743 C VAL A 53 -1.517 -10.466 2.376 1.00 0.00 C ATOM 744 O VAL A 53 -2.598 -10.970 2.680 1.00 0.00 O ATOM 745 CB VAL A 53 -0.001 -12.180 1.382 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.692 -12.665 0.117 1.00 0.00 C ATOM 747 CG2 VAL A 53 1.006 -11.960 2.500 1.00 0.00 C ATOM 0 H VAL A 53 1.057 -10.103 0.497 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.520 -11.077 0.317 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.702 -12.951 1.702 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.245 -13.579 0.333 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -0.054 -12.864 -0.653 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.382 -11.899 -0.236 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.554 -12.884 2.683 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.705 -11.175 2.211 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.482 -11.663 3.409 1.00 0.00 H new ATOM 757 N GLN A 54 -0.917 -9.539 3.115 1.00 0.00 N ATOM 758 CA GLN A 54 -1.509 -9.050 4.355 1.00 0.00 C ATOM 759 C GLN A 54 -2.801 -8.289 4.079 1.00 0.00 C ATOM 760 O GLN A 54 -3.655 -8.157 4.956 1.00 0.00 O ATOM 761 CB GLN A 54 -0.520 -8.147 5.095 1.00 0.00 C ATOM 762 CG GLN A 54 0.847 -8.780 5.298 1.00 0.00 C ATOM 763 CD GLN A 54 1.515 -8.327 6.582 1.00 0.00 C ATOM 764 OE1 GLN A 54 1.828 -7.148 6.749 1.00 0.00 O ATOM 765 NE2 GLN A 54 1.737 -9.264 7.496 1.00 0.00 N ATOM 0 H GLN A 54 -0.022 -9.111 2.877 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.743 -9.911 4.981 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.402 -7.218 4.537 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.938 -7.884 6.067 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.743 -9.865 5.310 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.488 -8.531 4.452 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.461 -10.229 7.315 1.00 0.00 H new ATOM 0 HE22 GLN A 54 2.184 -9.019 8.380 1.00 0.00 H new ATOM 774 N TYR A 55 -2.938 -7.790 2.855 1.00 0.00 N ATOM 775 CA TYR A 55 -4.126 -7.040 2.465 1.00 0.00 C ATOM 776 C TYR A 55 -4.481 -7.304 1.004 1.00 0.00 C ATOM 777 O TYR A 55 -4.637 -6.374 0.214 1.00 0.00 O ATOM 778 CB TYR A 55 -3.904 -5.543 2.684 1.00 0.00 C ATOM 779 CG TYR A 55 -3.602 -5.180 4.121 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.307 -5.254 4.619 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.611 -4.762 4.979 1.00 0.00 C ATOM 782 CE1 TYR A 55 -2.027 -4.924 5.931 1.00 0.00 C ATOM 783 CE2 TYR A 55 -4.340 -4.429 6.292 1.00 0.00 C ATOM 784 CZ TYR A 55 -3.047 -4.512 6.764 1.00 0.00 C ATOM 785 OH TYR A 55 -2.771 -4.181 8.071 1.00 0.00 O ATOM 0 H TYR A 55 -2.242 -7.891 2.117 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.956 -7.373 3.088 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.080 -5.210 2.053 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.793 -5.001 2.360 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.506 -5.575 3.970 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.625 -4.696 4.613 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -1.015 -4.988 6.303 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.137 -4.105 6.945 1.00 0.00 H new ATOM 0 HH TYR A 55 -2.201 -3.384 8.093 1.00 0.00 H new ATOM 795 N ASN A 56 -4.607 -8.580 0.654 1.00 0.00 N ATOM 796 CA ASN A 56 -4.944 -8.968 -0.710 1.00 0.00 C ATOM 797 C ASN A 56 -6.351 -9.553 -0.778 1.00 0.00 C ATOM 798 O ASN A 56 -6.681 -10.299 -1.701 1.00 0.00 O ATOM 799 CB ASN A 56 -3.930 -9.986 -1.238 1.00 0.00 C ATOM 800 CG ASN A 56 -4.268 -11.406 -0.825 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.860 -12.163 -1.595 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.893 -11.772 0.395 1.00 0.00 N ATOM 0 H ASN A 56 -4.481 -9.362 1.296 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.911 -8.075 -1.334 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.892 -9.926 -2.326 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.937 -9.730 -0.870 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.093 -12.715 0.729 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.404 -11.110 0.998 1.00 0.00 H new ATOM 809 N ARG A 57 -7.177 -9.210 0.205 1.00 0.00 N ATOM 810 CA ARG A 57 -8.548 -9.701 0.258 1.00 0.00 C ATOM 811 C ARG A 57 -9.525 -8.558 0.516 1.00 0.00 C ATOM 812 O ARG A 57 -9.153 -7.520 1.064 1.00 0.00 O ATOM 813 CB ARG A 57 -8.690 -10.764 1.349 1.00 0.00 C ATOM 814 CG ARG A 57 -7.749 -11.945 1.175 1.00 0.00 C ATOM 815 CD ARG A 57 -8.510 -13.219 0.841 1.00 0.00 C ATOM 816 NE ARG A 57 -7.632 -14.385 0.793 1.00 0.00 N ATOM 817 CZ ARG A 57 -7.947 -15.518 0.176 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.114 -15.637 -0.442 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.095 -16.535 0.177 1.00 0.00 N ATOM 0 H ARG A 57 -6.920 -8.593 0.976 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.785 -10.148 -0.708 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.506 -10.303 2.319 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.718 -11.127 1.359 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.034 -11.728 0.381 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.175 -12.092 2.090 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.288 -13.382 1.586 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -9.009 -13.101 -0.121 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.727 -14.326 1.259 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.772 -14.857 -0.444 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.354 -16.508 -0.915 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.197 -16.447 0.652 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.338 -17.405 -0.297 1.00 0.00 H new ATOM 833 N CYS A 58 -10.778 -8.756 0.118 1.00 0.00 N ATOM 834 CA CYS A 58 -11.809 -7.743 0.304 1.00 0.00 C ATOM 835 C CYS A 58 -12.405 -7.825 1.707 1.00 0.00 C ATOM 836 O CYS A 58 -13.287 -7.045 2.064 1.00 0.00 O ATOM 837 CB CYS A 58 -12.913 -7.910 -0.742 1.00 0.00 C ATOM 838 SG CYS A 58 -12.469 -7.294 -2.397 1.00 0.00 S ATOM 0 H CYS A 58 -11.103 -9.610 -0.336 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.347 -6.763 0.181 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.171 -8.966 -0.817 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.806 -7.387 -0.399 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.530 -6.402 -2.290 1.00 0.00 H new ATOM 843 N ASP A 59 -11.917 -8.776 2.496 1.00 0.00 N ATOM 844 CA ASP A 59 -12.399 -8.960 3.860 1.00 0.00 C ATOM 845 C ASP A 59 -11.440 -8.331 4.865 1.00 0.00 C ATOM 846 O ASP A 59 -11.835 -7.975 5.976 1.00 0.00 O ATOM 847 CB ASP A 59 -12.574 -10.448 4.165 1.00 0.00 C ATOM 848 CG ASP A 59 -13.550 -10.697 5.298 1.00 0.00 C ATOM 849 OD1 ASP A 59 -14.234 -9.737 5.712 1.00 0.00 O ATOM 850 OD2 ASP A 59 -13.630 -11.850 5.770 1.00 0.00 O ATOM 0 H ASP A 59 -11.188 -9.431 2.214 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.365 -8.463 3.948 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.924 -10.961 3.269 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.606 -10.879 4.422 1.00 0.00 H new ATOM 855 N ILE A 60 -10.179 -8.198 4.469 1.00 0.00 N ATOM 856 CA ILE A 60 -9.164 -7.612 5.335 1.00 0.00 C ATOM 857 C ILE A 60 -9.431 -6.129 5.570 1.00 0.00 C ATOM 858 O ILE A 60 -9.688 -5.364 4.640 1.00 0.00 O ATOM 859 CB ILE A 60 -7.752 -7.780 4.743 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.426 -9.263 4.558 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.719 -7.112 5.638 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.333 -9.521 3.545 1.00 0.00 C ATOM 0 H ILE A 60 -9.836 -8.488 3.553 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.216 -8.144 6.285 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.724 -7.297 3.766 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.126 -9.683 5.518 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.329 -9.789 4.248 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.726 -7.240 5.206 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.944 -6.049 5.723 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.745 -7.568 6.628 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.156 -10.594 3.466 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.638 -9.132 2.574 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.417 -9.024 3.864 1.00 0.00 H new ATOM 874 N PRO A 61 -9.368 -5.710 6.843 1.00 0.00 N ATOM 875 CA PRO A 61 -9.597 -4.315 7.230 1.00 0.00 C ATOM 876 C PRO A 61 -8.474 -3.393 6.768 1.00 0.00 C ATOM 877 O PRO A 61 -7.396 -3.853 6.393 1.00 0.00 O ATOM 878 CB PRO A 61 -9.646 -4.375 8.758 1.00 0.00 C ATOM 879 CG PRO A 61 -8.848 -5.581 9.116 1.00 0.00 C ATOM 880 CD PRO A 61 -9.066 -6.567 8.002 1.00 0.00 C ATOM 0 HA PRO A 61 -10.501 -3.909 6.777 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.223 -3.474 9.203 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.671 -4.458 9.118 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.791 -5.334 9.217 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.172 -5.994 10.071 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.181 -7.180 7.829 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -9.888 -7.248 8.223 1.00 0.00 H new ATOM 888 N GLU A 62 -8.735 -2.090 6.798 1.00 0.00 N ATOM 889 CA GLU A 62 -7.744 -1.104 6.382 1.00 0.00 C ATOM 890 C GLU A 62 -6.678 -0.916 7.457 1.00 0.00 C ATOM 891 O GLU A 62 -6.963 -1.009 8.650 1.00 0.00 O ATOM 892 CB GLU A 62 -8.421 0.235 6.079 1.00 0.00 C ATOM 893 CG GLU A 62 -9.308 0.204 4.846 1.00 0.00 C ATOM 894 CD GLU A 62 -10.208 1.420 4.744 1.00 0.00 C ATOM 895 OE1 GLU A 62 -9.770 2.434 4.160 1.00 0.00 O ATOM 896 OE2 GLU A 62 -11.348 1.359 5.248 1.00 0.00 O ATOM 0 H GLU A 62 -9.623 -1.693 7.105 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.261 -1.472 5.477 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -9.020 0.532 6.940 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.654 0.998 5.945 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.683 0.143 3.955 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.922 -0.697 4.867 1.00 0.00 H new ATOM 903 N GLU A 63 -5.449 -0.652 7.024 1.00 0.00 N ATOM 904 CA GLU A 63 -4.340 -0.452 7.950 1.00 0.00 C ATOM 905 C GLU A 63 -4.318 0.982 8.471 1.00 0.00 C ATOM 906 O GLU A 63 -3.950 1.911 7.752 1.00 0.00 O ATOM 907 CB GLU A 63 -3.011 -0.778 7.265 1.00 0.00 C ATOM 908 CG GLU A 63 -1.808 -0.659 8.186 1.00 0.00 C ATOM 909 CD GLU A 63 -2.065 -1.244 9.561 1.00 0.00 C ATOM 910 OE1 GLU A 63 -2.588 -0.514 10.428 1.00 0.00 O ATOM 911 OE2 GLU A 63 -1.743 -2.433 9.769 1.00 0.00 O ATOM 0 H GLU A 63 -5.196 -0.572 6.039 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.480 -1.125 8.796 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -3.055 -1.792 6.868 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -2.876 -0.109 6.415 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -0.957 -1.167 7.733 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -1.535 0.391 8.287 1.00 0.00 H new