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 -141:sc= 0.395 USER MOD Set 1.2: A 26 CYS SG : rot 160:sc= 0.411 USER MOD Set 1.3: A 47 CYS SG : rot 53:sc= 0.58 USER MOD Set 1.4: A 58 CYS SG : rot -24:sc= 0.634 USER MOD Set 2.1: A 46 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 49 GLN : amide:sc= -0.539 K(o=-0.54,f=-1.8!) USER MOD Single : A 20 GLN : amide:sc=-0.000208 K(o=-0.00021,f=-0.85) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.148 X(o=-0.15,f=-0.11) USER MOD Single : A 28 LYS NZ :NH3+ 168:sc= -0.0247 (180deg=-0.258) USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.422 X(o=-0.42,f=-0.25) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 ASN : amide:sc= -1.04 X(o=-1,f=-1.4) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.115 K(o=-0.12,f=-1.8!) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.84 X(o=-0.84,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.403 4.668 -3.089 1.00 0.00 N ATOM 193 CA VAL A 17 1.222 4.565 -3.937 1.00 0.00 C ATOM 194 C VAL A 17 0.132 3.738 -3.263 1.00 0.00 C ATOM 195 O VAL A 17 0.414 2.721 -2.630 1.00 0.00 O ATOM 196 CB VAL A 17 1.562 3.934 -5.300 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.360 4.906 -6.155 1.00 0.00 C ATOM 198 CG2 VAL A 17 2.324 2.631 -5.107 1.00 0.00 C ATOM 0 HA VAL A 17 0.858 5.580 -4.097 1.00 0.00 H new ATOM 0 HB VAL A 17 0.631 3.711 -5.820 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.591 4.442 -7.114 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.774 5.810 -6.321 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.288 5.163 -5.644 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.557 2.198 -6.080 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.250 2.828 -4.567 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.712 1.933 -4.536 1.00 0.00 H new ATOM 208 N TRP A 18 -1.111 4.181 -3.405 1.00 0.00 N ATOM 209 CA TRP A 18 -2.245 3.481 -2.811 1.00 0.00 C ATOM 210 C TRP A 18 -3.352 3.269 -3.836 1.00 0.00 C ATOM 211 O TRP A 18 -3.590 4.120 -4.693 1.00 0.00 O ATOM 212 CB TRP A 18 -2.784 4.266 -1.614 1.00 0.00 C ATOM 213 CG TRP A 18 -1.799 4.389 -0.491 1.00 0.00 C ATOM 214 CD1 TRP A 18 -0.658 5.140 -0.481 1.00 0.00 C ATOM 215 CD2 TRP A 18 -1.866 3.741 0.783 1.00 0.00 C ATOM 216 NE1 TRP A 18 -0.012 4.997 0.724 1.00 0.00 N ATOM 217 CE2 TRP A 18 -0.734 4.145 1.517 1.00 0.00 C ATOM 218 CE3 TRP A 18 -2.774 2.860 1.377 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.487 3.696 2.812 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.527 2.415 2.662 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.392 2.834 3.368 1.00 0.00 C ATOM 0 H TRP A 18 -1.360 5.022 -3.926 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.900 2.505 -2.471 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.074 5.264 -1.944 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.686 3.778 -1.245 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.314 5.755 -1.299 1.00 0.00 H new ATOM 0 HE1 TRP A 18 0.863 5.452 0.985 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.653 2.533 0.841 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.388 4.017 3.358 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.221 1.732 3.130 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.228 2.469 4.371 1.00 0.00 H new ATOM 232 N VAL A 19 -4.028 2.128 -3.744 1.00 0.00 N ATOM 233 CA VAL A 19 -5.112 1.805 -4.663 1.00 0.00 C ATOM 234 C VAL A 19 -6.398 1.489 -3.908 1.00 0.00 C ATOM 235 O VAL A 19 -6.391 0.725 -2.943 1.00 0.00 O ATOM 236 CB VAL A 19 -4.749 0.606 -5.560 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.745 1.020 -6.625 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.207 -0.541 -4.721 1.00 0.00 C ATOM 0 H VAL A 19 -3.843 1.412 -3.042 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.268 2.684 -5.289 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.653 0.263 -6.062 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.501 0.160 -7.249 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.175 1.807 -7.244 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.838 1.390 -6.146 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.956 -1.380 -5.370 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.314 -0.213 -4.190 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.963 -0.854 -4.001 1.00 0.00 H new ATOM 248 N GLN A 20 -7.501 2.083 -4.353 1.00 0.00 N ATOM 249 CA GLN A 20 -8.795 1.865 -3.718 1.00 0.00 C ATOM 250 C GLN A 20 -9.586 0.786 -4.451 1.00 0.00 C ATOM 251 O GLN A 20 -9.692 0.805 -5.678 1.00 0.00 O ATOM 252 CB GLN A 20 -9.596 3.167 -3.684 1.00 0.00 C ATOM 253 CG GLN A 20 -10.753 3.145 -2.697 1.00 0.00 C ATOM 254 CD GLN A 20 -11.679 4.334 -2.856 1.00 0.00 C ATOM 255 OE1 GLN A 20 -11.897 4.822 -3.966 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.230 4.809 -1.745 1.00 0.00 N ATOM 0 H GLN A 20 -7.524 2.719 -5.150 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.618 1.529 -2.696 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.927 3.989 -3.428 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.984 3.371 -4.682 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.323 2.225 -2.831 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.358 3.130 -1.681 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.022 4.374 -0.846 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.861 5.609 -1.791 1.00 0.00 H new ATOM 265 N CYS A 21 -10.140 -0.153 -3.692 1.00 0.00 N ATOM 266 CA CYS A 21 -10.921 -1.241 -4.269 1.00 0.00 C ATOM 267 C CYS A 21 -12.005 -0.699 -5.197 1.00 0.00 C ATOM 268 O CYS A 21 -12.433 0.447 -5.066 1.00 0.00 O ATOM 269 CB CYS A 21 -11.558 -2.082 -3.161 1.00 0.00 C ATOM 270 SG CYS A 21 -12.164 -3.708 -3.717 1.00 0.00 S ATOM 0 H CYS A 21 -10.063 -0.183 -2.675 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.248 -1.869 -4.852 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.827 -2.231 -2.367 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.389 -1.525 -2.729 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.288 -3.979 -3.122 1.00 0.00 H new ATOM 275 N SER A 22 -12.442 -1.533 -6.136 1.00 0.00 N ATOM 276 CA SER A 22 -13.473 -1.138 -7.089 1.00 0.00 C ATOM 277 C SER A 22 -14.864 -1.296 -6.482 1.00 0.00 C ATOM 278 O SER A 22 -15.800 -0.589 -6.854 1.00 0.00 O ATOM 279 CB SER A 22 -13.364 -1.973 -8.366 1.00 0.00 C ATOM 280 OG SER A 22 -14.522 -1.829 -9.170 1.00 0.00 O ATOM 0 H SER A 22 -12.098 -2.486 -6.257 1.00 0.00 H new ATOM 0 HA SER A 22 -13.321 -0.087 -7.336 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.484 -1.665 -8.931 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.225 -3.023 -8.107 1.00 0.00 H new ATOM 0 HG SER A 22 -14.427 -2.371 -9.981 1.00 0.00 H new ATOM 286 N PHE A 23 -14.990 -2.230 -5.545 1.00 0.00 N ATOM 287 CA PHE A 23 -16.266 -2.483 -4.886 1.00 0.00 C ATOM 288 C PHE A 23 -16.602 -1.366 -3.902 1.00 0.00 C ATOM 289 O PHE A 23 -15.729 -0.805 -3.239 1.00 0.00 O ATOM 290 CB PHE A 23 -16.229 -3.827 -4.155 1.00 0.00 C ATOM 291 CG PHE A 23 -16.055 -5.004 -5.072 1.00 0.00 C ATOM 292 CD1 PHE A 23 -17.016 -5.304 -6.024 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.931 -5.808 -4.983 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.858 -6.387 -6.869 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.767 -6.892 -5.825 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.732 -7.181 -6.770 1.00 0.00 C ATOM 0 H PHE A 23 -14.225 -2.824 -5.225 1.00 0.00 H new ATOM 0 HA PHE A 23 -17.041 -2.514 -5.652 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.413 -3.816 -3.432 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.153 -3.950 -3.590 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.898 -4.686 -6.107 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.173 -5.585 -4.247 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.615 -6.612 -7.606 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.886 -7.512 -5.744 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.606 -8.026 -7.430 1.00 0.00 H new ATOM 306 N PRO A 24 -17.898 -1.033 -3.805 1.00 0.00 N ATOM 307 CA PRO A 24 -18.380 0.019 -2.905 1.00 0.00 C ATOM 308 C PRO A 24 -18.270 -0.378 -1.437 1.00 0.00 C ATOM 309 O PRO A 24 -17.765 0.384 -0.614 1.00 0.00 O ATOM 310 CB PRO A 24 -19.847 0.185 -3.307 1.00 0.00 C ATOM 311 CG PRO A 24 -20.230 -1.130 -3.894 1.00 0.00 C ATOM 312 CD PRO A 24 -18.992 -1.659 -4.565 1.00 0.00 C ATOM 0 HA PRO A 24 -17.793 0.933 -2.996 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.468 0.430 -2.446 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -19.971 0.992 -4.029 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.579 -1.816 -3.122 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.044 -1.016 -4.610 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.943 -2.747 -4.518 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.958 -1.384 -5.619 1.00 0.00 H new ATOM 320 N ASN A 25 -18.747 -1.577 -1.116 1.00 0.00 N ATOM 321 CA ASN A 25 -18.703 -2.075 0.254 1.00 0.00 C ATOM 322 C ASN A 25 -17.272 -2.079 0.785 1.00 0.00 C ATOM 323 O ASN A 25 -17.048 -2.021 1.995 1.00 0.00 O ATOM 324 CB ASN A 25 -19.288 -3.487 0.324 1.00 0.00 C ATOM 325 CG ASN A 25 -18.569 -4.457 -0.592 1.00 0.00 C ATOM 326 OD1 ASN A 25 -17.547 -5.036 -0.223 1.00 0.00 O ATOM 327 ND2 ASN A 25 -19.102 -4.640 -1.795 1.00 0.00 N ATOM 0 H ASN A 25 -19.168 -2.221 -1.786 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.301 -1.409 0.876 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -19.231 -3.850 1.350 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -20.344 -3.453 0.056 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -18.663 -5.282 -2.455 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -19.950 -4.139 -2.059 1.00 0.00 H new ATOM 334 N CYS A 26 -16.308 -2.147 -0.127 1.00 0.00 N ATOM 335 CA CYS A 26 -14.900 -2.158 0.248 1.00 0.00 C ATOM 336 C CYS A 26 -14.363 -0.736 0.390 1.00 0.00 C ATOM 337 O CYS A 26 -14.175 -0.241 1.500 1.00 0.00 O ATOM 338 CB CYS A 26 -14.079 -2.923 -0.792 1.00 0.00 C ATOM 339 SG CYS A 26 -13.492 -4.551 -0.225 1.00 0.00 S ATOM 0 H CYS A 26 -16.477 -2.195 -1.132 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.811 -2.659 1.212 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.684 -3.059 -1.688 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.219 -2.318 -1.077 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.201 -5.290 -1.254 1.00 0.00 H new ATOM 344 N GLY A 27 -14.120 -0.086 -0.744 1.00 0.00 N ATOM 345 CA GLY A 27 -13.608 1.272 -0.724 1.00 0.00 C ATOM 346 C GLY A 27 -12.379 1.416 0.151 1.00 0.00 C ATOM 347 O GLY A 27 -12.113 2.490 0.690 1.00 0.00 O ATOM 0 H GLY A 27 -14.268 -0.475 -1.675 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.364 1.580 -1.741 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.387 1.945 -0.365 1.00 0.00 H new ATOM 351 N LYS A 28 -11.626 0.330 0.294 1.00 0.00 N ATOM 352 CA LYS A 28 -10.418 0.338 1.111 1.00 0.00 C ATOM 353 C LYS A 28 -9.185 0.611 0.255 1.00 0.00 C ATOM 354 O LYS A 28 -9.119 0.198 -0.903 1.00 0.00 O ATOM 355 CB LYS A 28 -10.261 -0.999 1.839 1.00 0.00 C ATOM 356 CG LYS A 28 -11.409 -1.316 2.781 1.00 0.00 C ATOM 357 CD LYS A 28 -11.174 -2.619 3.527 1.00 0.00 C ATOM 358 CE LYS A 28 -12.278 -2.890 4.538 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.624 -2.893 3.901 1.00 0.00 N ATOM 0 H LYS A 28 -11.831 -0.567 -0.146 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.512 1.136 1.847 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.176 -1.797 1.101 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.330 -0.988 2.405 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.529 -0.503 3.496 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.338 -1.382 2.215 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.121 -3.443 2.815 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.213 -2.578 4.039 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.102 -3.852 5.019 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.248 -2.132 5.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.323 -3.277 4.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.889 -1.921 3.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.602 -3.483 3.045 1.00 0.00 H new ATOM 373 N TRP A 29 -8.212 1.306 0.832 1.00 0.00 N ATOM 374 CA TRP A 29 -6.981 1.632 0.122 1.00 0.00 C ATOM 375 C TRP A 29 -5.885 0.621 0.441 1.00 0.00 C ATOM 376 O TRP A 29 -5.292 0.655 1.519 1.00 0.00 O ATOM 377 CB TRP A 29 -6.514 3.042 0.488 1.00 0.00 C ATOM 378 CG TRP A 29 -7.355 4.123 -0.121 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.414 4.762 0.457 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.207 4.689 -1.428 1.00 0.00 C ATOM 381 NE1 TRP A 29 -8.933 5.691 -0.411 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.210 5.667 -1.574 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.324 4.466 -2.488 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.353 6.418 -2.738 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.467 5.212 -3.642 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.475 6.179 -3.760 1.00 0.00 C ATOM 0 H TRP A 29 -8.252 1.655 1.790 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.187 1.592 -0.948 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.525 3.151 1.573 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.481 3.170 0.165 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.789 4.566 1.451 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.728 6.300 -0.220 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.544 3.724 -2.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.130 7.163 -2.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.790 5.047 -4.468 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.560 6.746 -4.675 1.00 0.00 H new ATOM 397 N ARG A 30 -5.620 -0.276 -0.503 1.00 0.00 N ATOM 398 CA ARG A 30 -4.595 -1.297 -0.321 1.00 0.00 C ATOM 399 C ARG A 30 -3.214 -0.748 -0.666 1.00 0.00 C ATOM 400 O ARG A 30 -2.966 -0.328 -1.796 1.00 0.00 O ATOM 401 CB ARG A 30 -4.902 -2.518 -1.190 1.00 0.00 C ATOM 402 CG ARG A 30 -6.289 -3.096 -0.960 1.00 0.00 C ATOM 403 CD ARG A 30 -6.346 -3.914 0.321 1.00 0.00 C ATOM 404 NE ARG A 30 -6.852 -3.133 1.447 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.374 -3.675 2.541 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.458 -4.994 2.657 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.813 -2.898 3.523 1.00 0.00 N ATOM 0 H ARG A 30 -6.101 -0.317 -1.402 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.597 -1.596 0.727 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.803 -2.241 -2.239 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.158 -3.290 -0.993 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.018 -2.287 -0.909 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.568 -3.724 -1.806 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.984 -4.784 0.167 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.350 -4.287 0.557 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.802 -2.116 1.390 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.121 -5.595 1.905 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.859 -5.407 3.499 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.750 -1.884 3.438 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.214 -3.315 4.363 1.00 0.00 H new ATOM 421 N ARG A 31 -2.318 -0.755 0.316 1.00 0.00 N ATOM 422 CA ARG A 31 -0.963 -0.256 0.117 1.00 0.00 C ATOM 423 C ARG A 31 -0.179 -1.170 -0.821 1.00 0.00 C ATOM 424 O ARG A 31 -0.312 -2.393 -0.767 1.00 0.00 O ATOM 425 CB ARG A 31 -0.237 -0.142 1.459 1.00 0.00 C ATOM 426 CG ARG A 31 0.048 -1.483 2.114 1.00 0.00 C ATOM 427 CD ARG A 31 0.939 -1.329 3.336 1.00 0.00 C ATOM 428 NE ARG A 31 1.148 -2.599 4.026 1.00 0.00 N ATOM 429 CZ ARG A 31 1.890 -2.728 5.120 1.00 0.00 C ATOM 430 NH1 ARG A 31 2.490 -1.670 5.647 1.00 0.00 N ATOM 431 NH2 ARG A 31 2.032 -3.918 5.690 1.00 0.00 N ATOM 0 H ARG A 31 -2.506 -1.101 1.257 1.00 0.00 H new ATOM 0 HA ARG A 31 -1.030 0.732 -0.338 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.704 0.387 1.309 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.838 0.463 2.137 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.891 -1.954 2.404 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.528 -2.146 1.394 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.902 -0.919 3.033 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.490 -0.613 4.024 1.00 0.00 H new ATOM 0 HE ARG A 31 0.699 -3.433 3.647 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.382 -0.754 5.212 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.059 -1.772 6.487 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.571 -4.734 5.288 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.602 -4.016 6.530 1.00 0.00 H new ATOM 445 N LEU A 32 0.637 -0.568 -1.679 1.00 0.00 N ATOM 446 CA LEU A 32 1.442 -1.327 -2.630 1.00 0.00 C ATOM 447 C LEU A 32 2.927 -1.035 -2.441 1.00 0.00 C ATOM 448 O LEU A 32 3.302 -0.134 -1.691 1.00 0.00 O ATOM 449 CB LEU A 32 1.023 -0.994 -4.063 1.00 0.00 C ATOM 450 CG LEU A 32 -0.376 -1.453 -4.478 1.00 0.00 C ATOM 451 CD1 LEU A 32 -0.935 -0.546 -5.562 1.00 0.00 C ATOM 452 CD2 LEU A 32 -0.343 -2.899 -4.952 1.00 0.00 C ATOM 0 H LEU A 32 0.759 0.443 -1.736 1.00 0.00 H new ATOM 0 HA LEU A 32 1.273 -2.388 -2.446 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.083 0.086 -4.196 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.747 -1.440 -4.745 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.032 -1.392 -3.609 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.931 -0.888 -5.845 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.995 0.476 -5.187 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.281 -0.574 -6.433 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.346 -3.209 -5.243 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.327 -2.986 -5.808 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.014 -3.538 -4.145 1.00 0.00 H new ATOM 464 N CYS A 33 3.767 -1.802 -3.128 1.00 0.00 N ATOM 465 CA CYS A 33 5.212 -1.625 -3.037 1.00 0.00 C ATOM 466 C CYS A 33 5.634 -0.285 -3.631 1.00 0.00 C ATOM 467 O CYS A 33 5.957 0.654 -2.905 1.00 0.00 O ATOM 468 CB CYS A 33 5.932 -2.765 -3.757 1.00 0.00 C ATOM 469 SG CYS A 33 6.338 -4.170 -2.694 1.00 0.00 S ATOM 0 H CYS A 33 3.472 -2.552 -3.754 1.00 0.00 H new ATOM 0 HA CYS A 33 5.489 -1.638 -1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.307 -3.114 -4.579 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.851 -2.379 -4.198 1.00 0.00 H new ATOM 0 HG CYS A 33 6.943 -5.083 -3.394 1.00 0.00 H new ATOM 475 N GLY A 34 5.630 -0.204 -4.958 1.00 0.00 N ATOM 476 CA GLY A 34 6.015 1.024 -5.628 1.00 0.00 C ATOM 477 C GLY A 34 6.099 0.862 -7.133 1.00 0.00 C ATOM 478 O GLY A 34 5.891 1.818 -7.879 1.00 0.00 O ATOM 0 H GLY A 34 5.367 -0.967 -5.581 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.294 1.806 -5.390 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.981 1.355 -5.247 1.00 0.00 H new ATOM 482 N ASN A 35 6.406 -0.351 -7.580 1.00 0.00 N ATOM 483 CA ASN A 35 6.520 -0.634 -9.006 1.00 0.00 C ATOM 484 C ASN A 35 5.165 -0.504 -9.696 1.00 0.00 C ATOM 485 O ASN A 35 5.092 -0.259 -10.900 1.00 0.00 O ATOM 486 CB ASN A 35 7.083 -2.040 -9.225 1.00 0.00 C ATOM 487 CG ASN A 35 8.141 -2.405 -8.202 1.00 0.00 C ATOM 488 OD1 ASN A 35 8.146 -3.513 -7.666 1.00 0.00 O ATOM 489 ND2 ASN A 35 9.044 -1.471 -7.927 1.00 0.00 N ATOM 0 H ASN A 35 6.580 -1.154 -6.975 1.00 0.00 H new ATOM 0 HA ASN A 35 7.202 0.095 -9.442 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.271 -2.765 -9.178 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.511 -2.105 -10.225 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.781 -1.658 -7.247 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.001 -0.566 -8.396 1.00 0.00 H new ATOM 496 N ILE A 36 4.096 -0.668 -8.924 1.00 0.00 N ATOM 497 CA ILE A 36 2.744 -0.567 -9.460 1.00 0.00 C ATOM 498 C ILE A 36 2.303 0.889 -9.568 1.00 0.00 C ATOM 499 O ILE A 36 2.642 1.715 -8.720 1.00 0.00 O ATOM 500 CB ILE A 36 1.734 -1.335 -8.588 1.00 0.00 C ATOM 501 CG1 ILE A 36 2.127 -2.810 -8.492 1.00 0.00 C ATOM 502 CG2 ILE A 36 0.329 -1.191 -9.154 1.00 0.00 C ATOM 503 CD1 ILE A 36 3.078 -3.109 -7.354 1.00 0.00 C ATOM 0 H ILE A 36 4.140 -0.871 -7.925 1.00 0.00 H new ATOM 0 HA ILE A 36 2.765 -1.012 -10.455 1.00 0.00 H new ATOM 0 HB ILE A 36 1.746 -0.910 -7.584 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.226 -3.411 -8.369 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.589 -3.117 -9.431 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -0.374 -1.739 -8.527 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.051 -0.137 -9.175 1.00 0.00 H new ATOM 0 HG23 ILE A 36 0.302 -1.593 -10.167 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.313 -4.173 -7.347 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.995 -2.535 -7.486 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.611 -2.834 -6.408 1.00 0.00 H new ATOM 515 N ASP A 37 1.544 1.195 -10.614 1.00 0.00 N ATOM 516 CA ASP A 37 1.053 2.551 -10.831 1.00 0.00 C ATOM 517 C ASP A 37 -0.405 2.535 -11.280 1.00 0.00 C ATOM 518 O ASP A 37 -0.870 1.600 -11.931 1.00 0.00 O ATOM 519 CB ASP A 37 1.913 3.267 -11.874 1.00 0.00 C ATOM 520 CG ASP A 37 2.495 4.566 -11.352 1.00 0.00 C ATOM 521 OD1 ASP A 37 2.888 4.606 -10.167 1.00 0.00 O ATOM 522 OD2 ASP A 37 2.557 5.542 -12.128 1.00 0.00 O ATOM 0 H ASP A 37 1.255 0.523 -11.325 1.00 0.00 H new ATOM 0 HA ASP A 37 1.118 3.090 -9.886 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.724 2.609 -12.186 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.310 3.472 -12.759 1.00 0.00 H new ATOM 527 N PRO A 38 -1.145 3.596 -10.924 1.00 0.00 N ATOM 528 CA PRO A 38 -2.562 3.727 -11.279 1.00 0.00 C ATOM 529 C PRO A 38 -2.766 3.963 -12.772 1.00 0.00 C ATOM 530 O PRO A 38 -3.846 3.716 -13.307 1.00 0.00 O ATOM 531 CB PRO A 38 -3.016 4.950 -10.478 1.00 0.00 C ATOM 532 CG PRO A 38 -1.775 5.746 -10.266 1.00 0.00 C ATOM 533 CD PRO A 38 -0.657 4.748 -10.148 1.00 0.00 C ATOM 0 HA PRO A 38 -3.124 2.820 -11.055 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.766 5.524 -11.022 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -3.465 4.657 -9.529 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -1.602 6.428 -11.098 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.851 6.355 -9.365 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.276 5.140 -10.554 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.465 4.480 -9.109 1.00 0.00 H new ATOM 541 N SER A 39 -1.720 4.441 -13.439 1.00 0.00 N ATOM 542 CA SER A 39 -1.786 4.713 -14.870 1.00 0.00 C ATOM 543 C SER A 39 -1.850 3.414 -15.667 1.00 0.00 C ATOM 544 O SER A 39 -2.547 3.326 -16.678 1.00 0.00 O ATOM 545 CB SER A 39 -0.574 5.536 -15.311 1.00 0.00 C ATOM 546 OG SER A 39 -0.793 6.920 -15.101 1.00 0.00 O ATOM 0 H SER A 39 -0.817 4.648 -13.011 1.00 0.00 H new ATOM 0 HA SER A 39 -2.694 5.284 -15.065 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.308 5.216 -14.756 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.371 5.353 -16.366 1.00 0.00 H new ATOM 0 HG SER A 39 -0.003 7.424 -15.389 1.00 0.00 H new ATOM 552 N VAL A 40 -1.118 2.406 -15.205 1.00 0.00 N ATOM 553 CA VAL A 40 -1.091 1.110 -15.873 1.00 0.00 C ATOM 554 C VAL A 40 -2.116 0.158 -15.266 1.00 0.00 C ATOM 555 O VAL A 40 -2.531 -0.812 -15.902 1.00 0.00 O ATOM 556 CB VAL A 40 0.304 0.465 -15.790 1.00 0.00 C ATOM 557 CG1 VAL A 40 1.306 1.249 -16.624 1.00 0.00 C ATOM 558 CG2 VAL A 40 0.762 0.369 -14.343 1.00 0.00 C ATOM 0 H VAL A 40 -0.535 2.462 -14.370 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.339 1.288 -16.919 1.00 0.00 H new ATOM 0 HB VAL A 40 0.242 -0.545 -16.195 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.286 0.778 -16.553 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.983 1.260 -17.665 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.367 2.272 -16.252 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.750 -0.089 -14.304 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.808 1.368 -13.909 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.057 -0.240 -13.778 1.00 0.00 H new ATOM 568 N LEU A 41 -2.522 0.442 -14.034 1.00 0.00 N ATOM 569 CA LEU A 41 -3.500 -0.389 -13.340 1.00 0.00 C ATOM 570 C LEU A 41 -4.863 -0.310 -14.021 1.00 0.00 C ATOM 571 O LEU A 41 -5.202 0.678 -14.672 1.00 0.00 O ATOM 572 CB LEU A 41 -3.623 0.046 -11.878 1.00 0.00 C ATOM 573 CG LEU A 41 -2.574 -0.520 -10.920 1.00 0.00 C ATOM 574 CD1 LEU A 41 -2.476 0.338 -9.668 1.00 0.00 C ATOM 575 CD2 LEU A 41 -2.905 -1.960 -10.557 1.00 0.00 C ATOM 0 H LEU A 41 -2.189 1.241 -13.495 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.154 -1.422 -13.378 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.573 1.134 -11.838 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.610 -0.242 -11.516 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.607 -0.506 -11.422 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.725 -0.080 -8.998 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.191 1.353 -9.944 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.442 0.357 -9.163 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.148 -2.346 -9.875 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.882 -1.998 -10.075 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.923 -2.568 -11.461 1.00 0.00 H new ATOM 587 N PRO A 42 -5.664 -1.375 -13.868 1.00 0.00 N ATOM 588 CA PRO A 42 -7.003 -1.449 -14.459 1.00 0.00 C ATOM 589 C PRO A 42 -7.985 -0.492 -13.792 1.00 0.00 C ATOM 590 O PRO A 42 -7.606 0.297 -12.926 1.00 0.00 O ATOM 591 CB PRO A 42 -7.420 -2.901 -14.211 1.00 0.00 C ATOM 592 CG PRO A 42 -6.633 -3.323 -13.018 1.00 0.00 C ATOM 593 CD PRO A 42 -5.324 -2.588 -13.105 1.00 0.00 C ATOM 0 HA PRO A 42 -7.000 -1.165 -15.511 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.491 -2.979 -14.026 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -7.199 -3.529 -15.074 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -7.159 -3.076 -12.096 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.476 -4.402 -13.016 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.933 -2.345 -12.117 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.563 -3.181 -13.612 1.00 0.00 H new ATOM 601 N ASP A 43 -9.247 -0.566 -14.201 1.00 0.00 N ATOM 602 CA ASP A 43 -10.284 0.294 -13.642 1.00 0.00 C ATOM 603 C ASP A 43 -11.128 -0.465 -12.624 1.00 0.00 C ATOM 604 O ASP A 43 -11.670 0.124 -11.690 1.00 0.00 O ATOM 605 CB ASP A 43 -11.177 0.842 -14.756 1.00 0.00 C ATOM 606 CG ASP A 43 -10.566 2.045 -15.448 1.00 0.00 C ATOM 607 OD1 ASP A 43 -10.108 2.967 -14.741 1.00 0.00 O ATOM 608 OD2 ASP A 43 -10.548 2.066 -16.697 1.00 0.00 O ATOM 0 H ASP A 43 -9.577 -1.213 -14.918 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.797 1.127 -13.135 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.359 0.058 -15.491 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.145 1.119 -14.339 1.00 0.00 H new ATOM 613 N ASN A 44 -11.236 -1.777 -12.812 1.00 0.00 N ATOM 614 CA ASN A 44 -12.016 -2.617 -11.910 1.00 0.00 C ATOM 615 C ASN A 44 -11.110 -3.327 -10.908 1.00 0.00 C ATOM 616 O ASN A 44 -11.407 -4.437 -10.467 1.00 0.00 O ATOM 617 CB ASN A 44 -12.820 -3.646 -12.706 1.00 0.00 C ATOM 618 CG ASN A 44 -13.493 -3.039 -13.922 1.00 0.00 C ATOM 619 OD1 ASN A 44 -14.305 -2.121 -13.803 1.00 0.00 O ATOM 620 ND2 ASN A 44 -13.158 -3.551 -15.101 1.00 0.00 N ATOM 0 H ASN A 44 -10.793 -2.281 -13.580 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.704 -1.975 -11.360 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -12.159 -4.452 -13.025 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -13.577 -4.091 -12.060 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -13.578 -3.184 -15.955 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -12.480 -4.312 -15.153 1.00 0.00 H new ATOM 627 N TRP A 45 -10.006 -2.679 -10.555 1.00 0.00 N ATOM 628 CA TRP A 45 -9.057 -3.248 -9.605 1.00 0.00 C ATOM 629 C TRP A 45 -9.721 -3.498 -8.255 1.00 0.00 C ATOM 630 O TRP A 45 -10.621 -2.762 -7.850 1.00 0.00 O ATOM 631 CB TRP A 45 -7.856 -2.317 -9.432 1.00 0.00 C ATOM 632 CG TRP A 45 -6.747 -2.921 -8.624 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.626 -3.536 -9.103 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.655 -2.969 -7.196 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.842 -3.964 -8.058 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.451 -3.627 -6.878 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.471 -2.518 -6.155 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -5.047 -3.845 -5.564 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.069 -2.735 -4.851 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.865 -3.393 -4.565 1.00 0.00 C ATOM 0 H TRP A 45 -9.746 -1.760 -10.912 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.713 -4.203 -10.002 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.472 -2.044 -10.415 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.186 -1.396 -8.952 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.390 -3.667 -10.149 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.951 -4.453 -8.147 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.400 -2.009 -6.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.120 -4.353 -5.341 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.693 -2.392 -4.039 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.577 -3.546 -3.535 1.00 0.00 H new ATOM 651 N SER A 46 -9.272 -4.540 -7.563 1.00 0.00 N ATOM 652 CA SER A 46 -9.826 -4.888 -6.260 1.00 0.00 C ATOM 653 C SER A 46 -8.729 -5.364 -5.313 1.00 0.00 C ATOM 654 O SER A 46 -7.562 -5.463 -5.695 1.00 0.00 O ATOM 655 CB SER A 46 -10.893 -5.975 -6.410 1.00 0.00 C ATOM 656 OG SER A 46 -10.485 -6.966 -7.337 1.00 0.00 O ATOM 0 H SER A 46 -8.526 -5.158 -7.883 1.00 0.00 H new ATOM 0 HA SER A 46 -10.285 -3.994 -5.837 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.085 -6.436 -5.441 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.830 -5.526 -6.741 1.00 0.00 H new ATOM 0 HG SER A 46 -11.183 -7.649 -7.414 1.00 0.00 H new ATOM 662 N CYS A 47 -9.111 -5.658 -4.075 1.00 0.00 N ATOM 663 CA CYS A 47 -8.162 -6.123 -3.071 1.00 0.00 C ATOM 664 C CYS A 47 -7.500 -7.426 -3.510 1.00 0.00 C ATOM 665 O CYS A 47 -6.352 -7.700 -3.161 1.00 0.00 O ATOM 666 CB CYS A 47 -8.866 -6.324 -1.727 1.00 0.00 C ATOM 667 SG CYS A 47 -9.814 -4.875 -1.160 1.00 0.00 S ATOM 0 H CYS A 47 -10.072 -5.582 -3.743 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.389 -5.363 -2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.540 -7.177 -1.806 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.121 -6.575 -0.972 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.630 -4.496 -2.098 1.00 0.00 H new ATOM 672 N ASP A 48 -8.232 -8.225 -4.278 1.00 0.00 N ATOM 673 CA ASP A 48 -7.717 -9.499 -4.767 1.00 0.00 C ATOM 674 C ASP A 48 -6.542 -9.281 -5.716 1.00 0.00 C ATOM 675 O ASP A 48 -5.770 -10.201 -5.983 1.00 0.00 O ATOM 676 CB ASP A 48 -8.822 -10.283 -5.476 1.00 0.00 C ATOM 677 CG ASP A 48 -8.293 -11.505 -6.199 1.00 0.00 C ATOM 678 OD1 ASP A 48 -8.129 -12.557 -5.546 1.00 0.00 O ATOM 679 OD2 ASP A 48 -8.040 -11.410 -7.419 1.00 0.00 O ATOM 0 H ASP A 48 -9.184 -8.013 -4.576 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.368 -10.074 -3.910 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.570 -10.592 -4.746 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.325 -9.631 -6.191 1.00 0.00 H new ATOM 684 N GLN A 49 -6.415 -8.059 -6.222 1.00 0.00 N ATOM 685 CA GLN A 49 -5.336 -7.722 -7.142 1.00 0.00 C ATOM 686 C GLN A 49 -4.199 -7.013 -6.412 1.00 0.00 C ATOM 687 O GLN A 49 -3.457 -6.233 -7.008 1.00 0.00 O ATOM 688 CB GLN A 49 -5.860 -6.837 -8.274 1.00 0.00 C ATOM 689 CG GLN A 49 -6.732 -7.581 -9.273 1.00 0.00 C ATOM 690 CD GLN A 49 -7.365 -6.658 -10.296 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.670 -5.950 -11.025 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.692 -6.661 -10.355 1.00 0.00 N ATOM 0 H GLN A 49 -7.046 -7.286 -6.010 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.950 -8.650 -7.564 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.433 -6.015 -7.846 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -5.014 -6.396 -8.801 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.130 -8.330 -9.788 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.516 -8.116 -8.737 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.229 -7.264 -9.732 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.174 -6.060 -11.024 1.00 0.00 H new ATOM 701 N ASN A 50 -4.070 -7.290 -5.119 1.00 0.00 N ATOM 702 CA ASN A 50 -3.024 -6.678 -4.307 1.00 0.00 C ATOM 703 C ASN A 50 -1.785 -7.566 -4.256 1.00 0.00 C ATOM 704 O ASN A 50 -1.879 -8.789 -4.373 1.00 0.00 O ATOM 705 CB ASN A 50 -3.537 -6.416 -2.889 1.00 0.00 C ATOM 706 CG ASN A 50 -2.862 -5.223 -2.241 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.769 -4.149 -2.836 1.00 0.00 O ATOM 708 ND2 ASN A 50 -2.387 -5.407 -1.015 1.00 0.00 N ATOM 0 H ASN A 50 -4.676 -7.934 -4.611 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.750 -5.729 -4.768 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.614 -6.248 -2.920 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.370 -7.302 -2.276 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.922 -4.641 -0.528 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.487 -6.315 -0.560 1.00 0.00 H new ATOM 715 N THR A 51 -0.624 -6.944 -4.079 1.00 0.00 N ATOM 716 CA THR A 51 0.634 -7.677 -4.012 1.00 0.00 C ATOM 717 C THR A 51 0.955 -8.090 -2.580 1.00 0.00 C ATOM 718 O THR A 51 1.700 -9.042 -2.351 1.00 0.00 O ATOM 719 CB THR A 51 1.802 -6.840 -4.567 1.00 0.00 C ATOM 720 OG1 THR A 51 2.129 -5.788 -3.652 1.00 0.00 O ATOM 721 CG2 THR A 51 1.447 -6.247 -5.922 1.00 0.00 C ATOM 0 H THR A 51 -0.529 -5.933 -3.979 1.00 0.00 H new ATOM 0 HA THR A 51 0.512 -8.570 -4.626 1.00 0.00 H new ATOM 0 HB THR A 51 2.664 -7.496 -4.689 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.873 -5.262 -4.011 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.287 -5.660 -6.294 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.227 -7.051 -6.624 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.572 -5.604 -5.820 1.00 0.00 H new ATOM 729 N ASP A 52 0.387 -7.367 -1.620 1.00 0.00 N ATOM 730 CA ASP A 52 0.612 -7.660 -0.210 1.00 0.00 C ATOM 731 C ASP A 52 -0.405 -8.675 0.303 1.00 0.00 C ATOM 732 O ASP A 52 -1.583 -8.360 0.469 1.00 0.00 O ATOM 733 CB ASP A 52 0.532 -6.377 0.619 1.00 0.00 C ATOM 734 CG ASP A 52 1.091 -6.554 2.016 1.00 0.00 C ATOM 735 OD1 ASP A 52 1.798 -7.556 2.249 1.00 0.00 O ATOM 736 OD2 ASP A 52 0.822 -5.690 2.878 1.00 0.00 O ATOM 0 H ASP A 52 -0.232 -6.575 -1.793 1.00 0.00 H new ATOM 0 HA ASP A 52 1.609 -8.088 -0.108 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.080 -5.584 0.110 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.507 -6.055 0.685 1.00 0.00 H new ATOM 741 N VAL A 53 0.059 -9.896 0.552 1.00 0.00 N ATOM 742 CA VAL A 53 -0.809 -10.958 1.046 1.00 0.00 C ATOM 743 C VAL A 53 -1.523 -10.534 2.324 1.00 0.00 C ATOM 744 O VAL A 53 -2.600 -11.039 2.641 1.00 0.00 O ATOM 745 CB VAL A 53 -0.016 -12.250 1.318 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.679 -12.727 0.052 1.00 0.00 C ATOM 747 CG2 VAL A 53 0.990 -12.031 2.438 1.00 0.00 C ATOM 0 H VAL A 53 1.031 -10.174 0.420 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.547 -11.151 0.268 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.715 -13.025 1.634 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.234 -13.641 0.264 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -0.065 -12.925 -0.719 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.367 -11.957 -0.297 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.542 -12.954 2.617 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.686 -11.242 2.153 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.464 -11.740 3.347 1.00 0.00 H new ATOM 757 N GLN A 54 -0.916 -9.603 3.054 1.00 0.00 N ATOM 758 CA GLN A 54 -1.495 -9.111 4.298 1.00 0.00 C ATOM 759 C GLN A 54 -2.788 -8.347 4.033 1.00 0.00 C ATOM 760 O GLN A 54 -3.635 -8.214 4.916 1.00 0.00 O ATOM 761 CB GLN A 54 -0.497 -8.212 5.029 1.00 0.00 C ATOM 762 CG GLN A 54 0.872 -8.846 5.214 1.00 0.00 C ATOM 763 CD GLN A 54 1.558 -8.393 6.488 1.00 0.00 C ATOM 764 OE1 GLN A 54 1.069 -7.505 7.188 1.00 0.00 O ATOM 765 NE2 GLN A 54 2.697 -9.001 6.796 1.00 0.00 N ATOM 0 H GLN A 54 -0.024 -9.175 2.805 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.726 -9.971 4.927 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.385 -7.281 4.473 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.903 -7.953 6.007 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.767 -9.931 5.229 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.501 -8.598 4.359 1.00 0.00 H new ATOM 0 HE21 GLN A 54 3.066 -9.732 6.187 1.00 0.00 H new ATOM 0 HE22 GLN A 54 3.203 -8.738 7.641 1.00 0.00 H new ATOM 774 N TYR A 55 -2.932 -7.845 2.811 1.00 0.00 N ATOM 775 CA TYR A 55 -4.120 -7.091 2.430 1.00 0.00 C ATOM 776 C TYR A 55 -4.487 -7.352 0.973 1.00 0.00 C ATOM 777 O TYR A 55 -4.645 -6.421 0.184 1.00 0.00 O ATOM 778 CB TYR A 55 -3.892 -5.594 2.650 1.00 0.00 C ATOM 779 CG TYR A 55 -3.563 -5.236 4.082 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.261 -5.320 4.558 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.555 -4.814 4.958 1.00 0.00 C ATOM 782 CE1 TYR A 55 -1.956 -4.994 5.865 1.00 0.00 C ATOM 783 CE2 TYR A 55 -4.259 -4.484 6.267 1.00 0.00 C ATOM 784 CZ TYR A 55 -2.958 -4.576 6.716 1.00 0.00 C ATOM 785 OH TYR A 55 -2.659 -4.251 8.019 1.00 0.00 O ATOM 0 H TYR A 55 -2.241 -7.947 2.068 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.946 -7.422 3.059 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.079 -5.260 2.005 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.786 -5.050 2.344 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.473 -5.646 3.895 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.575 -4.743 4.610 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.938 -5.066 6.219 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.042 -4.156 6.935 1.00 0.00 H new ATOM 0 HH TYR A 55 -3.477 -3.975 8.483 1.00 0.00 H new ATOM 795 N ASN A 56 -4.622 -8.627 0.623 1.00 0.00 N ATOM 796 CA ASN A 56 -4.971 -9.013 -0.740 1.00 0.00 C ATOM 797 C ASN A 56 -6.379 -9.597 -0.796 1.00 0.00 C ATOM 798 O ASN A 56 -6.715 -10.346 -1.714 1.00 0.00 O ATOM 799 CB ASN A 56 -3.962 -10.030 -1.278 1.00 0.00 C ATOM 800 CG ASN A 56 -4.295 -11.450 -0.862 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.894 -12.208 -1.625 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.908 -11.816 0.354 1.00 0.00 N ATOM 0 H ASN A 56 -4.495 -9.410 1.264 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.943 -8.119 -1.363 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.935 -9.970 -2.366 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.965 -9.773 -0.919 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.105 -12.759 0.690 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.414 -11.154 0.953 1.00 0.00 H new ATOM 809 N ARG A 57 -7.198 -9.249 0.191 1.00 0.00 N ATOM 810 CA ARG A 57 -8.570 -9.739 0.254 1.00 0.00 C ATOM 811 C ARG A 57 -9.544 -8.595 0.515 1.00 0.00 C ATOM 812 O ARG A 57 -9.171 -7.562 1.073 1.00 0.00 O ATOM 813 CB ARG A 57 -8.705 -10.799 1.349 1.00 0.00 C ATOM 814 CG ARG A 57 -7.760 -11.977 1.177 1.00 0.00 C ATOM 815 CD ARG A 57 -8.516 -13.255 0.852 1.00 0.00 C ATOM 816 NE ARG A 57 -7.635 -14.419 0.821 1.00 0.00 N ATOM 817 CZ ARG A 57 -7.952 -15.565 0.228 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.122 -15.699 -0.380 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.097 -16.580 0.243 1.00 0.00 N ATOM 0 H ARG A 57 -6.936 -8.630 0.958 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.814 -10.188 -0.709 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.520 -10.334 2.317 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.731 -11.166 1.363 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.049 -11.761 0.380 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.182 -12.117 2.090 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.298 -13.412 1.595 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -9.010 -13.148 -0.114 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.727 -14.349 1.280 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.782 -14.921 -0.394 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.363 -16.580 -0.834 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.196 -16.481 0.710 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.341 -17.459 -0.212 1.00 0.00 H new ATOM 833 N CYS A 58 -10.795 -8.785 0.108 1.00 0.00 N ATOM 834 CA CYS A 58 -11.824 -7.769 0.296 1.00 0.00 C ATOM 835 C CYS A 58 -12.419 -7.852 1.699 1.00 0.00 C ATOM 836 O CYS A 58 -13.320 -7.089 2.048 1.00 0.00 O ATOM 837 CB CYS A 58 -12.929 -7.933 -0.749 1.00 0.00 C ATOM 838 SG CYS A 58 -12.486 -7.313 -2.403 1.00 0.00 S ATOM 0 H CYS A 58 -11.121 -9.634 -0.354 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.360 -6.790 0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.188 -8.989 -0.826 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.821 -7.411 -0.404 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.549 -6.418 -2.294 1.00 0.00 H new ATOM 843 N ASP A 59 -11.908 -8.781 2.499 1.00 0.00 N ATOM 844 CA ASP A 59 -12.387 -8.963 3.864 1.00 0.00 C ATOM 845 C ASP A 59 -11.421 -8.341 4.867 1.00 0.00 C ATOM 846 O ASP A 59 -11.811 -7.978 5.977 1.00 0.00 O ATOM 847 CB ASP A 59 -12.570 -10.451 4.169 1.00 0.00 C ATOM 848 CG ASP A 59 -13.603 -10.697 5.251 1.00 0.00 C ATOM 849 OD1 ASP A 59 -14.584 -9.927 5.322 1.00 0.00 O ATOM 850 OD2 ASP A 59 -13.431 -11.659 6.028 1.00 0.00 O ATOM 0 H ASP A 59 -11.162 -9.420 2.226 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.350 -8.460 3.955 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.870 -10.971 3.259 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.615 -10.876 4.479 1.00 0.00 H new ATOM 855 N ILE A 60 -10.159 -8.221 4.468 1.00 0.00 N ATOM 856 CA ILE A 60 -9.137 -7.642 5.332 1.00 0.00 C ATOM 857 C ILE A 60 -9.396 -6.159 5.572 1.00 0.00 C ATOM 858 O ILE A 60 -9.653 -5.390 4.646 1.00 0.00 O ATOM 859 CB ILE A 60 -7.729 -7.815 4.732 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.409 -9.300 4.547 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.689 -7.151 5.622 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.323 -9.561 3.526 1.00 0.00 C ATOM 0 H ILE A 60 -9.820 -8.517 3.553 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.187 -8.175 6.281 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.704 -7.332 3.755 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.104 -9.720 5.506 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.315 -9.824 4.244 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.699 -7.282 5.185 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.910 -6.087 5.708 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.712 -7.608 6.611 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.148 -10.634 3.447 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.634 -9.171 2.557 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.403 -9.066 3.838 1.00 0.00 H new ATOM 874 N PRO A 61 -9.325 -5.745 6.846 1.00 0.00 N ATOM 875 CA PRO A 61 -9.547 -4.350 7.239 1.00 0.00 C ATOM 876 C PRO A 61 -8.421 -3.432 6.775 1.00 0.00 C ATOM 877 O PRO A 61 -7.347 -3.896 6.394 1.00 0.00 O ATOM 878 CB PRO A 61 -9.589 -4.414 8.768 1.00 0.00 C ATOM 879 CG PRO A 61 -8.796 -5.626 9.118 1.00 0.00 C ATOM 880 CD PRO A 61 -9.023 -6.607 8.002 1.00 0.00 C ATOM 0 HA PRO A 61 -10.452 -3.939 6.791 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.159 -3.517 9.214 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.613 -4.492 9.133 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.738 -5.385 9.216 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.118 -6.040 10.073 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.142 -7.224 7.824 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -9.847 -7.285 8.224 1.00 0.00 H new ATOM 888 N GLU A 62 -8.675 -2.127 6.811 1.00 0.00 N ATOM 889 CA GLU A 62 -7.681 -1.145 6.394 1.00 0.00 C ATOM 890 C GLU A 62 -6.630 -0.939 7.481 1.00 0.00 C ATOM 891 O GLU A 62 -6.818 -1.351 8.625 1.00 0.00 O ATOM 892 CB GLU A 62 -8.357 0.187 6.063 1.00 0.00 C ATOM 893 CG GLU A 62 -9.318 0.108 4.888 1.00 0.00 C ATOM 894 CD GLU A 62 -10.301 1.262 4.859 1.00 0.00 C ATOM 895 OE1 GLU A 62 -11.211 1.287 5.714 1.00 0.00 O ATOM 896 OE2 GLU A 62 -10.160 2.140 3.982 1.00 0.00 O ATOM 0 H GLU A 62 -9.559 -1.726 7.124 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.184 -1.524 5.501 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.899 0.538 6.941 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.590 0.930 5.844 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.749 0.097 3.958 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.868 -0.832 4.936 1.00 0.00 H new ATOM 903 N GLU A 63 -5.525 -0.298 7.113 1.00 0.00 N ATOM 904 CA GLU A 63 -4.444 -0.039 8.056 1.00 0.00 C ATOM 905 C GLU A 63 -4.846 1.036 9.063 1.00 0.00 C ATOM 906 O GLU A 63 -4.982 2.209 8.715 1.00 0.00 O ATOM 907 CB GLU A 63 -3.179 0.393 7.311 1.00 0.00 C ATOM 908 CG GLU A 63 -1.893 -0.061 7.979 1.00 0.00 C ATOM 909 CD GLU A 63 -0.655 0.478 7.290 1.00 0.00 C ATOM 910 OE1 GLU A 63 -0.790 1.408 6.468 1.00 0.00 O ATOM 911 OE2 GLU A 63 0.450 -0.032 7.572 1.00 0.00 O ATOM 0 H GLU A 63 -5.355 0.051 6.170 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.240 -0.963 8.598 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -3.211 -0.005 6.297 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -3.171 1.480 7.227 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.895 0.263 9.020 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -1.856 -1.150 7.984 1.00 0.00 H new