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 -138:sc= 0.331 USER MOD Set 1.2: A 26 CYS SG : rot 159:sc= 0.54 USER MOD Set 1.3: A 47 CYS SG : rot 52:sc= 0.502 USER MOD Set 1.4: A 58 CYS SG : rot -22:sc= 0.668 USER MOD Set 2.1: A 46 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 49 GLN : amide:sc= -0.767 K(o=-0.77,f=-3.1!) USER MOD Single : A 20 GLN : amide:sc= -0.0571 K(o=-0.057,f=-0.68) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.143 K(o=-0.14,f=-0.76) USER MOD Single : A 28 LYS NZ :NH3+ 170:sc= -0.015 (180deg=-0.19) USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 ASN :FLIP amide:sc= -0.331 F(o=-0.89,f=-0.33) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.225 K(o=-0.23,f=-0.85) USER MOD Single : A 50 ASN : amide:sc= -0.665 K(o=-0.66,f=-1.3) USER MOD Single : A 51 THR OG1 : rot 110:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 TYR OH : rot 25:sc= -0.254 USER MOD Single : A 56 ASN : amide:sc= -0.63 X(o=-0.63,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.524 4.041 -3.033 1.00 0.00 N ATOM 193 CA VAL A 17 1.334 4.093 -3.875 1.00 0.00 C ATOM 194 C VAL A 17 0.183 3.315 -3.248 1.00 0.00 C ATOM 195 O VAL A 17 0.371 2.209 -2.742 1.00 0.00 O ATOM 196 CB VAL A 17 1.616 3.529 -5.280 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.463 4.502 -6.087 1.00 0.00 C ATOM 198 CG2 VAL A 17 2.296 2.172 -5.182 1.00 0.00 C ATOM 0 HA VAL A 17 1.054 5.143 -3.963 1.00 0.00 H new ATOM 0 HB VAL A 17 0.666 3.398 -5.797 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.652 4.086 -7.077 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.933 5.449 -6.187 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.412 4.669 -5.577 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.488 1.788 -6.184 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.240 2.276 -4.646 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.648 1.478 -4.646 1.00 0.00 H new ATOM 208 N TRP A 18 -1.009 3.900 -3.286 1.00 0.00 N ATOM 209 CA TRP A 18 -2.192 3.261 -2.721 1.00 0.00 C ATOM 210 C TRP A 18 -3.288 3.121 -3.771 1.00 0.00 C ATOM 211 O TRP A 18 -3.419 3.961 -4.662 1.00 0.00 O ATOM 212 CB TRP A 18 -2.711 4.065 -1.528 1.00 0.00 C ATOM 213 CG TRP A 18 -1.708 4.204 -0.423 1.00 0.00 C ATOM 214 CD1 TRP A 18 -0.590 4.988 -0.426 1.00 0.00 C ATOM 215 CD2 TRP A 18 -1.731 3.538 0.844 1.00 0.00 C ATOM 216 NE1 TRP A 18 0.084 4.850 0.764 1.00 0.00 N ATOM 217 CE2 TRP A 18 -0.596 3.967 1.560 1.00 0.00 C ATOM 218 CE3 TRP A 18 -2.600 2.624 1.444 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.311 3.510 2.844 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.315 2.171 2.718 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.179 2.615 3.408 1.00 0.00 C ATOM 0 H TRP A 18 -1.182 4.815 -3.702 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.909 2.264 -2.382 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.005 5.058 -1.869 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.607 3.583 -1.137 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.281 5.623 -1.243 1.00 0.00 H new ATOM 0 HE1 TRP A 18 0.950 5.328 1.014 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.479 2.277 0.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.565 3.850 3.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.979 1.462 3.190 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -0.985 2.244 4.403 1.00 0.00 H new ATOM 232 N VAL A 19 -4.074 2.054 -3.662 1.00 0.00 N ATOM 233 CA VAL A 19 -5.161 1.805 -4.602 1.00 0.00 C ATOM 234 C VAL A 19 -6.458 1.481 -3.869 1.00 0.00 C ATOM 235 O VAL A 19 -6.474 0.665 -2.948 1.00 0.00 O ATOM 236 CB VAL A 19 -4.821 0.647 -5.558 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.787 1.087 -6.584 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.328 -0.562 -4.777 1.00 0.00 C ATOM 0 H VAL A 19 -3.978 1.348 -2.932 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.294 2.718 -5.182 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.728 0.361 -6.091 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.559 0.255 -7.251 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.183 1.920 -7.165 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.877 1.401 -6.072 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.092 -1.371 -5.469 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.433 -0.292 -4.216 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.105 -0.890 -4.086 1.00 0.00 H new ATOM 248 N GLN A 20 -7.543 2.126 -4.285 1.00 0.00 N ATOM 249 CA GLN A 20 -8.845 1.906 -3.668 1.00 0.00 C ATOM 250 C GLN A 20 -9.614 0.808 -4.395 1.00 0.00 C ATOM 251 O GLN A 20 -9.695 0.802 -5.624 1.00 0.00 O ATOM 252 CB GLN A 20 -9.659 3.202 -3.669 1.00 0.00 C ATOM 253 CG GLN A 20 -10.823 3.189 -2.691 1.00 0.00 C ATOM 254 CD GLN A 20 -11.947 4.117 -3.110 1.00 0.00 C ATOM 255 OE1 GLN A 20 -12.322 4.167 -4.282 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.491 4.859 -2.153 1.00 0.00 N ATOM 0 H GLN A 20 -7.546 2.805 -5.046 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.682 1.588 -2.638 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.000 4.036 -3.426 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.041 3.381 -4.674 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.209 2.173 -2.604 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.466 3.480 -1.703 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.149 4.786 -1.195 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.251 5.502 -2.376 1.00 0.00 H new ATOM 265 N CYS A 21 -10.177 -0.120 -3.629 1.00 0.00 N ATOM 266 CA CYS A 21 -10.939 -1.224 -4.199 1.00 0.00 C ATOM 267 C CYS A 21 -12.015 -0.708 -5.151 1.00 0.00 C ATOM 268 O CYS A 21 -12.434 0.446 -5.063 1.00 0.00 O ATOM 269 CB CYS A 21 -11.582 -2.056 -3.087 1.00 0.00 C ATOM 270 SG CYS A 21 -12.134 -3.708 -3.620 1.00 0.00 S ATOM 0 H CYS A 21 -10.120 -0.129 -2.611 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.251 -1.854 -4.763 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.867 -2.169 -2.272 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.437 -1.510 -2.687 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.295 -3.968 -3.096 1.00 0.00 H new ATOM 275 N SER A 22 -12.458 -1.572 -6.058 1.00 0.00 N ATOM 276 CA SER A 22 -13.482 -1.204 -7.028 1.00 0.00 C ATOM 277 C SER A 22 -14.878 -1.382 -6.439 1.00 0.00 C ATOM 278 O SER A 22 -15.830 -0.721 -6.855 1.00 0.00 O ATOM 279 CB SER A 22 -13.341 -2.047 -8.297 1.00 0.00 C ATOM 280 OG SER A 22 -14.556 -2.082 -9.025 1.00 0.00 O ATOM 0 H SER A 22 -12.124 -2.532 -6.141 1.00 0.00 H new ATOM 0 HA SER A 22 -13.344 -0.153 -7.282 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.550 -1.636 -8.924 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.043 -3.061 -8.032 1.00 0.00 H new ATOM 0 HG SER A 22 -14.438 -2.626 -9.832 1.00 0.00 H new ATOM 286 N PHE A 23 -14.992 -2.281 -5.467 1.00 0.00 N ATOM 287 CA PHE A 23 -16.271 -2.548 -4.819 1.00 0.00 C ATOM 288 C PHE A 23 -16.623 -1.441 -3.830 1.00 0.00 C ATOM 289 O PHE A 23 -15.757 -0.870 -3.165 1.00 0.00 O ATOM 290 CB PHE A 23 -16.230 -3.897 -4.098 1.00 0.00 C ATOM 291 CG PHE A 23 -16.020 -5.064 -5.021 1.00 0.00 C ATOM 292 CD1 PHE A 23 -16.969 -5.386 -5.978 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.875 -5.838 -4.931 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.779 -6.459 -6.829 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.679 -6.911 -5.780 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.633 -7.223 -6.729 1.00 0.00 C ATOM 0 H PHE A 23 -14.214 -2.837 -5.111 1.00 0.00 H new ATOM 0 HA PHE A 23 -17.040 -2.579 -5.591 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.430 -3.880 -3.358 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.164 -4.038 -3.554 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.867 -4.792 -6.060 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.127 -5.601 -4.189 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.526 -6.699 -7.571 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.781 -7.505 -5.701 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.483 -8.063 -7.391 1.00 0.00 H new ATOM 306 N PRO A 24 -17.923 -1.128 -3.729 1.00 0.00 N ATOM 307 CA PRO A 24 -18.419 -0.088 -2.824 1.00 0.00 C ATOM 308 C PRO A 24 -18.302 -0.490 -1.358 1.00 0.00 C ATOM 309 O PRO A 24 -17.810 0.277 -0.532 1.00 0.00 O ATOM 310 CB PRO A 24 -19.890 0.057 -3.223 1.00 0.00 C ATOM 311 CG PRO A 24 -20.253 -1.260 -3.816 1.00 0.00 C ATOM 312 CD PRO A 24 -19.009 -1.767 -4.491 1.00 0.00 C ATOM 0 HA PRO A 24 -17.846 0.835 -2.911 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.514 0.288 -2.359 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -20.028 0.866 -3.941 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.590 -1.955 -3.047 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.069 -1.155 -4.531 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.944 -2.854 -4.449 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.980 -1.486 -5.544 1.00 0.00 H new ATOM 320 N ASN A 25 -18.757 -1.698 -1.043 1.00 0.00 N ATOM 321 CA ASN A 25 -18.703 -2.202 0.325 1.00 0.00 C ATOM 322 C ASN A 25 -17.272 -2.190 0.853 1.00 0.00 C ATOM 323 O ASN A 25 -17.045 -2.137 2.062 1.00 0.00 O ATOM 324 CB ASN A 25 -19.271 -3.622 0.390 1.00 0.00 C ATOM 325 CG ASN A 25 -18.262 -4.668 -0.042 1.00 0.00 C ATOM 326 OD1 ASN A 25 -17.406 -5.081 0.741 1.00 0.00 O ATOM 327 ND2 ASN A 25 -18.359 -5.102 -1.293 1.00 0.00 N ATOM 0 H ASN A 25 -19.167 -2.346 -1.716 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.308 -1.547 0.952 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -19.597 -3.834 1.408 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -20.153 -3.687 -0.247 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -17.708 -5.806 -1.640 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -19.085 -4.731 -1.907 1.00 0.00 H new ATOM 334 N CYS A 26 -16.309 -2.240 -0.062 1.00 0.00 N ATOM 335 CA CYS A 26 -14.900 -2.235 0.310 1.00 0.00 C ATOM 336 C CYS A 26 -14.381 -0.807 0.455 1.00 0.00 C ATOM 337 O CYS A 26 -14.192 -0.314 1.567 1.00 0.00 O ATOM 338 CB CYS A 26 -14.072 -2.985 -0.736 1.00 0.00 C ATOM 339 SG CYS A 26 -13.458 -4.606 -0.174 1.00 0.00 S ATOM 0 H CYS A 26 -16.480 -2.284 -1.067 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.802 -2.739 1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.679 -3.128 -1.630 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.222 -2.366 -1.023 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.180 -5.346 -1.206 1.00 0.00 H new ATOM 344 N GLY A 27 -14.152 -0.148 -0.677 1.00 0.00 N ATOM 345 CA GLY A 27 -13.658 1.216 -0.654 1.00 0.00 C ATOM 346 C GLY A 27 -12.429 1.373 0.220 1.00 0.00 C ATOM 347 O GLY A 27 -12.181 2.447 0.770 1.00 0.00 O ATOM 0 H GLY A 27 -14.300 -0.535 -1.609 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.420 1.530 -1.670 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.445 1.878 -0.292 1.00 0.00 H new ATOM 351 N LYS A 28 -11.657 0.299 0.352 1.00 0.00 N ATOM 352 CA LYS A 28 -10.448 0.321 1.165 1.00 0.00 C ATOM 353 C LYS A 28 -9.223 0.632 0.311 1.00 0.00 C ATOM 354 O LYS A 28 -9.151 0.240 -0.853 1.00 0.00 O ATOM 355 CB LYS A 28 -10.261 -1.023 1.873 1.00 0.00 C ATOM 356 CG LYS A 28 -11.385 -1.366 2.835 1.00 0.00 C ATOM 357 CD LYS A 28 -11.132 -2.688 3.540 1.00 0.00 C ATOM 358 CE LYS A 28 -12.183 -2.962 4.605 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.560 -2.954 4.040 1.00 0.00 N ATOM 0 H LYS A 28 -11.848 -0.598 -0.094 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.557 1.107 1.912 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.182 -1.811 1.124 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.318 -1.008 2.420 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.487 -0.572 3.575 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.328 -1.418 2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.133 -3.497 2.810 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.143 -2.674 3.998 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.986 -3.929 5.069 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.108 -2.210 5.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.230 -3.309 4.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.820 -1.983 3.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.594 -3.565 3.199 1.00 0.00 H new ATOM 373 N TRP A 29 -8.263 1.338 0.898 1.00 0.00 N ATOM 374 CA TRP A 29 -7.040 1.700 0.190 1.00 0.00 C ATOM 375 C TRP A 29 -5.927 0.699 0.478 1.00 0.00 C ATOM 376 O TRP A 29 -5.286 0.755 1.527 1.00 0.00 O ATOM 377 CB TRP A 29 -6.593 3.107 0.590 1.00 0.00 C ATOM 378 CG TRP A 29 -7.429 4.192 -0.020 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.474 4.848 0.566 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.291 4.744 -1.333 1.00 0.00 C ATOM 381 NE1 TRP A 29 -8.994 5.775 -0.305 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.286 5.732 -1.477 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.423 4.503 -2.402 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.435 6.474 -2.645 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.573 5.240 -3.561 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.571 6.216 -3.675 1.00 0.00 C ATOM 0 H TRP A 29 -8.308 1.671 1.861 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.250 1.683 -0.879 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.629 3.197 1.676 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.554 3.248 0.293 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.838 4.665 1.566 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.780 6.395 -0.110 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.649 3.754 -2.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.205 7.226 -2.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.909 5.060 -4.394 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.661 6.776 -4.594 1.00 0.00 H new ATOM 397 N ARG A 30 -5.703 -0.216 -0.460 1.00 0.00 N ATOM 398 CA ARG A 30 -4.667 -1.230 -0.306 1.00 0.00 C ATOM 399 C ARG A 30 -3.297 -0.670 -0.679 1.00 0.00 C ATOM 400 O ARG A 30 -3.164 0.072 -1.652 1.00 0.00 O ATOM 401 CB ARG A 30 -4.985 -2.450 -1.172 1.00 0.00 C ATOM 402 CG ARG A 30 -6.351 -3.055 -0.894 1.00 0.00 C ATOM 403 CD ARG A 30 -6.333 -3.920 0.356 1.00 0.00 C ATOM 404 NE ARG A 30 -6.827 -3.200 1.527 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.285 -3.801 2.620 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.311 -5.125 2.691 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.718 -3.077 3.644 1.00 0.00 N ATOM 0 H ARG A 30 -6.225 -0.276 -1.334 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.643 -1.533 0.741 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.931 -2.163 -2.222 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.221 -3.210 -1.009 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.086 -2.259 -0.776 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.665 -3.655 -1.748 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.944 -4.807 0.192 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.316 -4.264 0.544 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.820 -2.180 1.504 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.979 -5.684 1.905 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.663 -5.584 3.531 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.699 -2.058 3.592 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.069 -3.539 4.483 1.00 0.00 H new ATOM 421 N ARG A 31 -2.284 -1.031 0.101 1.00 0.00 N ATOM 422 CA ARG A 31 -0.925 -0.563 -0.147 1.00 0.00 C ATOM 423 C ARG A 31 -0.175 -1.530 -1.059 1.00 0.00 C ATOM 424 O ARG A 31 -0.119 -2.731 -0.795 1.00 0.00 O ATOM 425 CB ARG A 31 -0.170 -0.401 1.174 1.00 0.00 C ATOM 426 CG ARG A 31 -0.016 -1.699 1.950 1.00 0.00 C ATOM 427 CD ARG A 31 0.514 -1.449 3.353 1.00 0.00 C ATOM 428 NE ARG A 31 1.255 -2.596 3.871 1.00 0.00 N ATOM 429 CZ ARG A 31 2.040 -2.541 4.941 1.00 0.00 C ATOM 430 NH1 ARG A 31 2.185 -1.402 5.603 1.00 0.00 N ATOM 431 NH2 ARG A 31 2.682 -3.628 5.351 1.00 0.00 N ATOM 0 H ARG A 31 -2.378 -1.646 0.910 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.986 0.405 -0.644 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.819 0.010 0.970 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.694 0.324 1.796 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.979 -2.206 2.009 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.663 -2.365 1.417 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.162 -0.573 3.345 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.318 -1.224 4.020 1.00 0.00 H new ATOM 0 HE ARG A 31 1.165 -3.488 3.385 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.693 -0.565 5.291 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.788 -1.363 6.424 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.573 -4.506 4.844 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.285 -3.585 6.173 1.00 0.00 H new ATOM 445 N LEU A 32 0.398 -0.997 -2.132 1.00 0.00 N ATOM 446 CA LEU A 32 1.145 -1.812 -3.085 1.00 0.00 C ATOM 447 C LEU A 32 2.642 -1.751 -2.798 1.00 0.00 C ATOM 448 O LEU A 32 3.102 -0.906 -2.030 1.00 0.00 O ATOM 449 CB LEU A 32 0.867 -1.344 -4.514 1.00 0.00 C ATOM 450 CG LEU A 32 -0.535 -1.628 -5.053 1.00 0.00 C ATOM 451 CD1 LEU A 32 -0.737 -0.949 -6.399 1.00 0.00 C ATOM 452 CD2 LEU A 32 -0.769 -3.127 -5.169 1.00 0.00 C ATOM 0 H LEU A 32 0.360 -0.005 -2.365 1.00 0.00 H new ATOM 0 HA LEU A 32 0.816 -2.846 -2.978 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.043 -0.269 -4.564 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.592 -1.816 -5.177 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.263 -1.221 -4.351 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.741 -1.162 -6.767 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.613 0.128 -6.285 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.002 -1.325 -7.110 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.772 -3.310 -5.554 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.035 -3.558 -5.849 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.668 -3.588 -4.187 1.00 0.00 H new ATOM 464 N CYS A 33 3.396 -2.648 -3.423 1.00 0.00 N ATOM 465 CA CYS A 33 4.841 -2.695 -3.236 1.00 0.00 C ATOM 466 C CYS A 33 5.510 -1.475 -3.861 1.00 0.00 C ATOM 467 O CYS A 33 5.975 -0.581 -3.155 1.00 0.00 O ATOM 468 CB CYS A 33 5.414 -3.974 -3.848 1.00 0.00 C ATOM 469 SG CYS A 33 7.220 -4.061 -3.822 1.00 0.00 S ATOM 0 H CYS A 33 3.030 -3.353 -4.064 1.00 0.00 H new ATOM 0 HA CYS A 33 5.044 -2.690 -2.165 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.012 -4.833 -3.311 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.072 -4.055 -4.880 1.00 0.00 H new ATOM 0 HG CYS A 33 7.608 -5.179 -4.359 1.00 0.00 H new ATOM 475 N GLY A 34 5.555 -1.446 -5.189 1.00 0.00 N ATOM 476 CA GLY A 34 6.170 -0.332 -5.886 1.00 0.00 C ATOM 477 C GLY A 34 6.190 -0.527 -7.389 1.00 0.00 C ATOM 478 O GLY A 34 5.824 -1.591 -7.888 1.00 0.00 O ATOM 0 H GLY A 34 5.176 -2.174 -5.795 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.629 0.584 -5.649 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.191 -0.201 -5.526 1.00 0.00 H new ATOM 482 N ASN A 35 6.616 0.502 -8.113 1.00 0.00 N ATOM 483 CA ASN A 35 6.680 0.439 -9.569 1.00 0.00 C ATOM 484 C ASN A 35 5.293 0.213 -10.164 1.00 0.00 C ATOM 485 O ASN A 35 5.144 -0.487 -11.167 1.00 0.00 O ATOM 486 CB ASN A 35 7.626 -0.679 -10.011 1.00 0.00 C ATOM 487 CG ASN A 35 8.834 -0.806 -9.104 1.00 0.00 C ATOM 488 OD1 ASN A 35 8.784 -1.759 -8.181 1.00 0.00 O flip ATOM 489 ND2 ASN A 35 9.802 -0.056 -9.233 1.00 0.00 N flip ATOM 0 H ASN A 35 6.922 1.390 -7.716 1.00 0.00 H new ATOM 0 HA ASN A 35 7.062 1.393 -9.933 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.085 -1.625 -10.025 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.959 -0.487 -11.031 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.797 0.663 -9.957 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.609 -0.154 -8.616 1.00 0.00 H new ATOM 496 N ILE A 36 4.283 0.810 -9.541 1.00 0.00 N ATOM 497 CA ILE A 36 2.910 0.675 -10.010 1.00 0.00 C ATOM 498 C ILE A 36 2.201 2.025 -10.032 1.00 0.00 C ATOM 499 O ILE A 36 2.433 2.873 -9.171 1.00 0.00 O ATOM 500 CB ILE A 36 2.106 -0.299 -9.128 1.00 0.00 C ATOM 501 CG1 ILE A 36 2.766 -1.680 -9.123 1.00 0.00 C ATOM 502 CG2 ILE A 36 0.669 -0.394 -9.617 1.00 0.00 C ATOM 503 CD1 ILE A 36 2.341 -2.549 -7.960 1.00 0.00 C ATOM 0 H ILE A 36 4.390 1.392 -8.710 1.00 0.00 H new ATOM 0 HA ILE A 36 2.961 0.277 -11.023 1.00 0.00 H new ATOM 0 HB ILE A 36 2.097 0.082 -8.107 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.526 -2.192 -10.055 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.849 -1.556 -9.097 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.114 -1.086 -8.984 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.204 0.591 -9.573 1.00 0.00 H new ATOM 0 HG23 ILE A 36 0.658 -0.755 -10.645 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.848 -3.512 -8.021 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.606 -2.058 -7.023 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.263 -2.704 -7.996 1.00 0.00 H new ATOM 515 N ASP A 37 1.336 2.216 -11.022 1.00 0.00 N ATOM 516 CA ASP A 37 0.591 3.462 -11.156 1.00 0.00 C ATOM 517 C ASP A 37 -0.886 3.187 -11.421 1.00 0.00 C ATOM 518 O ASP A 37 -1.256 2.176 -12.019 1.00 0.00 O ATOM 519 CB ASP A 37 1.174 4.312 -12.286 1.00 0.00 C ATOM 520 CG ASP A 37 1.629 5.677 -11.808 1.00 0.00 C ATOM 521 OD1 ASP A 37 2.774 5.783 -11.320 1.00 0.00 O ATOM 522 OD2 ASP A 37 0.841 6.639 -11.922 1.00 0.00 O ATOM 0 H ASP A 37 1.134 1.524 -11.743 1.00 0.00 H new ATOM 0 HA ASP A 37 0.678 4.010 -10.218 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.018 3.787 -12.733 1.00 0.00 H new ATOM 0 HB3 ASP A 37 0.425 4.435 -13.068 1.00 0.00 H new ATOM 527 N PRO A 38 -1.751 4.105 -10.965 1.00 0.00 N ATOM 528 CA PRO A 38 -3.201 3.982 -11.140 1.00 0.00 C ATOM 529 C PRO A 38 -3.626 4.161 -12.593 1.00 0.00 C ATOM 530 O PRO A 38 -4.637 3.608 -13.027 1.00 0.00 O ATOM 531 CB PRO A 38 -3.760 5.115 -10.276 1.00 0.00 C ATOM 532 CG PRO A 38 -2.662 6.119 -10.211 1.00 0.00 C ATOM 533 CD PRO A 38 -1.380 5.333 -10.243 1.00 0.00 C ATOM 0 HA PRO A 38 -3.563 2.994 -10.857 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -4.661 5.542 -10.717 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.030 4.759 -9.282 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.716 6.812 -11.051 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.732 6.715 -9.301 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.588 5.877 -10.757 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.017 5.115 -9.239 1.00 0.00 H new ATOM 541 N SER A 39 -2.848 4.937 -13.342 1.00 0.00 N ATOM 542 CA SER A 39 -3.147 5.191 -14.746 1.00 0.00 C ATOM 543 C SER A 39 -3.054 3.906 -15.563 1.00 0.00 C ATOM 544 O SER A 39 -3.823 3.696 -16.501 1.00 0.00 O ATOM 545 CB SER A 39 -2.186 6.239 -15.312 1.00 0.00 C ATOM 546 OG SER A 39 -2.807 7.003 -16.331 1.00 0.00 O ATOM 0 H SER A 39 -2.006 5.400 -13.000 1.00 0.00 H new ATOM 0 HA SER A 39 -4.167 5.570 -14.812 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.850 6.899 -14.512 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.300 5.746 -15.712 1.00 0.00 H new ATOM 0 HG SER A 39 -2.173 7.666 -16.675 1.00 0.00 H new ATOM 552 N VAL A 40 -2.106 3.048 -15.199 1.00 0.00 N ATOM 553 CA VAL A 40 -1.912 1.782 -15.896 1.00 0.00 C ATOM 554 C VAL A 40 -2.756 0.676 -15.271 1.00 0.00 C ATOM 555 O VAL A 40 -3.091 -0.311 -15.928 1.00 0.00 O ATOM 556 CB VAL A 40 -0.433 1.354 -15.881 1.00 0.00 C ATOM 557 CG1 VAL A 40 0.422 2.363 -16.633 1.00 0.00 C ATOM 558 CG2 VAL A 40 0.059 1.187 -14.451 1.00 0.00 C ATOM 0 H VAL A 40 -1.460 3.207 -14.425 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.227 1.937 -16.928 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.346 0.392 -16.385 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.464 2.044 -16.612 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.083 2.428 -17.667 1.00 0.00 H new ATOM 0 HG13 VAL A 40 0.332 3.341 -16.160 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.106 0.884 -14.459 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -0.041 2.133 -13.919 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.535 0.424 -13.949 1.00 0.00 H new ATOM 568 N LEU A 41 -3.096 0.846 -13.999 1.00 0.00 N ATOM 569 CA LEU A 41 -3.902 -0.138 -13.284 1.00 0.00 C ATOM 570 C LEU A 41 -5.323 -0.184 -13.838 1.00 0.00 C ATOM 571 O LEU A 41 -5.829 0.788 -14.399 1.00 0.00 O ATOM 572 CB LEU A 41 -3.936 0.190 -11.790 1.00 0.00 C ATOM 573 CG LEU A 41 -2.715 -0.247 -10.980 1.00 0.00 C ATOM 574 CD1 LEU A 41 -2.549 0.631 -9.749 1.00 0.00 C ATOM 575 CD2 LEU A 41 -2.836 -1.711 -10.580 1.00 0.00 C ATOM 0 H LEU A 41 -2.826 1.656 -13.441 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.445 -1.117 -13.425 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.055 1.268 -11.677 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.821 -0.276 -11.356 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.829 -0.133 -11.605 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.675 0.305 -9.185 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.416 1.668 -10.057 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.437 0.550 -9.122 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.958 -2.005 -10.004 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.731 -1.850 -9.973 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.906 -2.328 -11.476 1.00 0.00 H new ATOM 587 N PRO A 42 -5.984 -1.340 -13.677 1.00 0.00 N ATOM 588 CA PRO A 42 -7.356 -1.540 -14.152 1.00 0.00 C ATOM 589 C PRO A 42 -8.371 -0.735 -13.348 1.00 0.00 C ATOM 590 O PRO A 42 -8.192 -0.511 -12.151 1.00 0.00 O ATOM 591 CB PRO A 42 -7.585 -3.041 -13.952 1.00 0.00 C ATOM 592 CG PRO A 42 -6.648 -3.425 -12.859 1.00 0.00 C ATOM 593 CD PRO A 42 -5.442 -2.541 -13.018 1.00 0.00 C ATOM 0 HA PRO A 42 -7.483 -1.209 -15.183 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.619 -3.251 -13.679 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -7.377 -3.598 -14.865 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -7.109 -3.284 -11.882 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.373 -4.477 -12.932 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.989 -2.302 -12.056 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.671 -3.018 -13.623 1.00 0.00 H new ATOM 601 N ASP A 43 -9.436 -0.302 -14.013 1.00 0.00 N ATOM 602 CA ASP A 43 -10.481 0.478 -13.360 1.00 0.00 C ATOM 603 C ASP A 43 -11.287 -0.391 -12.399 1.00 0.00 C ATOM 604 O ASP A 43 -11.865 0.107 -11.434 1.00 0.00 O ATOM 605 CB ASP A 43 -11.409 1.102 -14.403 1.00 0.00 C ATOM 606 CG ASP A 43 -12.085 2.361 -13.897 1.00 0.00 C ATOM 607 OD1 ASP A 43 -12.361 2.438 -12.681 1.00 0.00 O ATOM 608 OD2 ASP A 43 -12.339 3.269 -14.716 1.00 0.00 O ATOM 0 H ASP A 43 -9.599 -0.478 -15.004 1.00 0.00 H new ATOM 0 HA ASP A 43 -10.003 1.274 -12.789 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -10.837 1.336 -15.301 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.169 0.375 -14.690 1.00 0.00 H new ATOM 613 N ASN A 44 -11.321 -1.691 -12.672 1.00 0.00 N ATOM 614 CA ASN A 44 -12.058 -2.629 -11.832 1.00 0.00 C ATOM 615 C ASN A 44 -11.121 -3.343 -10.862 1.00 0.00 C ATOM 616 O ASN A 44 -11.353 -4.494 -10.493 1.00 0.00 O ATOM 617 CB ASN A 44 -12.790 -3.655 -12.699 1.00 0.00 C ATOM 618 CG ASN A 44 -11.893 -4.262 -13.760 1.00 0.00 C ATOM 619 OD1 ASN A 44 -10.913 -4.939 -13.447 1.00 0.00 O ATOM 620 ND2 ASN A 44 -12.223 -4.020 -15.024 1.00 0.00 N ATOM 0 H ASN A 44 -10.847 -2.119 -13.468 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.789 -2.064 -11.254 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -13.184 -4.448 -12.064 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -13.644 -3.177 -13.179 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -11.655 -4.401 -15.781 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -13.044 -3.453 -15.237 1.00 0.00 H new ATOM 627 N TRP A 45 -10.063 -2.651 -10.454 1.00 0.00 N ATOM 628 CA TRP A 45 -9.091 -3.219 -9.526 1.00 0.00 C ATOM 629 C TRP A 45 -9.725 -3.475 -8.163 1.00 0.00 C ATOM 630 O TRP A 45 -10.574 -2.708 -7.709 1.00 0.00 O ATOM 631 CB TRP A 45 -7.892 -2.282 -9.376 1.00 0.00 C ATOM 632 CG TRP A 45 -6.777 -2.870 -8.566 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.635 -3.450 -9.041 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.698 -2.937 -7.138 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.852 -3.873 -7.995 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.481 -3.570 -6.817 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.536 -2.523 -6.099 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -5.085 -3.798 -5.501 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.142 -2.750 -4.794 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.925 -3.382 -4.504 1.00 0.00 C ATOM 0 H TRP A 45 -9.856 -1.697 -10.751 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.751 -4.172 -9.932 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.516 -2.024 -10.366 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.221 -1.354 -8.908 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.385 -3.560 -10.086 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.948 -4.338 -8.082 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.475 -2.034 -6.312 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.148 -4.286 -5.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.783 -2.435 -3.984 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.645 -3.544 -3.474 1.00 0.00 H new ATOM 651 N SER A 46 -9.308 -4.559 -7.516 1.00 0.00 N ATOM 652 CA SER A 46 -9.839 -4.918 -6.206 1.00 0.00 C ATOM 653 C SER A 46 -8.723 -5.394 -5.280 1.00 0.00 C ATOM 654 O SER A 46 -7.564 -5.494 -5.685 1.00 0.00 O ATOM 655 CB SER A 46 -10.902 -6.009 -6.345 1.00 0.00 C ATOM 656 OG SER A 46 -10.509 -6.987 -7.292 1.00 0.00 O ATOM 0 H SER A 46 -8.605 -5.203 -7.877 1.00 0.00 H new ATOM 0 HA SER A 46 -10.296 -4.030 -5.770 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.070 -6.482 -5.378 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.848 -5.562 -6.650 1.00 0.00 H new ATOM 0 HG SER A 46 -11.205 -7.674 -7.361 1.00 0.00 H new ATOM 662 N CYS A 47 -9.081 -5.687 -4.035 1.00 0.00 N ATOM 663 CA CYS A 47 -8.113 -6.152 -3.049 1.00 0.00 C ATOM 664 C CYS A 47 -7.432 -7.434 -3.519 1.00 0.00 C ATOM 665 O CYS A 47 -6.272 -7.689 -3.194 1.00 0.00 O ATOM 666 CB CYS A 47 -8.798 -6.389 -1.702 1.00 0.00 C ATOM 667 SG CYS A 47 -9.766 -4.968 -1.100 1.00 0.00 S ATOM 0 H CYS A 47 -10.036 -5.611 -3.684 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.353 -5.380 -2.931 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.457 -7.253 -1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.040 -6.639 -0.960 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.579 -4.570 -2.033 1.00 0.00 H new ATOM 672 N ASP A 48 -8.161 -8.238 -4.285 1.00 0.00 N ATOM 673 CA ASP A 48 -7.629 -9.494 -4.800 1.00 0.00 C ATOM 674 C ASP A 48 -6.466 -9.240 -5.754 1.00 0.00 C ATOM 675 O ASP A 48 -5.679 -10.141 -6.043 1.00 0.00 O ATOM 676 CB ASP A 48 -8.727 -10.284 -5.514 1.00 0.00 C ATOM 677 CG ASP A 48 -8.224 -11.601 -6.071 1.00 0.00 C ATOM 678 OD1 ASP A 48 -7.913 -12.505 -5.267 1.00 0.00 O ATOM 679 OD2 ASP A 48 -8.142 -11.729 -7.310 1.00 0.00 O ATOM 0 H ASP A 48 -9.123 -8.042 -4.563 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.263 -10.078 -3.956 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.544 -10.476 -4.818 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.135 -9.682 -6.326 1.00 0.00 H new ATOM 684 N GLN A 49 -6.364 -8.007 -6.241 1.00 0.00 N ATOM 685 CA GLN A 49 -5.298 -7.635 -7.164 1.00 0.00 C ATOM 686 C GLN A 49 -4.178 -6.901 -6.434 1.00 0.00 C ATOM 687 O GLN A 49 -3.495 -6.059 -7.015 1.00 0.00 O ATOM 688 CB GLN A 49 -5.851 -6.759 -8.289 1.00 0.00 C ATOM 689 CG GLN A 49 -6.732 -7.514 -9.271 1.00 0.00 C ATOM 690 CD GLN A 49 -7.395 -6.599 -10.282 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.723 -5.869 -11.011 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.722 -6.634 -10.332 1.00 0.00 N ATOM 0 H GLN A 49 -7.007 -7.249 -6.012 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.888 -8.549 -7.594 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.425 -5.942 -7.853 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -5.019 -6.310 -8.831 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.131 -8.256 -9.797 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.500 -8.058 -8.721 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.240 -7.254 -9.709 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.223 -6.041 -10.993 1.00 0.00 H new ATOM 701 N ASN A 50 -3.997 -7.226 -5.158 1.00 0.00 N ATOM 702 CA ASN A 50 -2.960 -6.596 -4.349 1.00 0.00 C ATOM 703 C ASN A 50 -1.695 -7.447 -4.327 1.00 0.00 C ATOM 704 O ASN A 50 -1.737 -8.649 -4.591 1.00 0.00 O ATOM 705 CB ASN A 50 -3.464 -6.373 -2.921 1.00 0.00 C ATOM 706 CG ASN A 50 -2.799 -5.185 -2.252 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.717 -4.100 -2.828 1.00 0.00 O ATOM 708 ND2 ASN A 50 -2.319 -5.387 -1.031 1.00 0.00 N ATOM 0 H ASN A 50 -4.555 -7.922 -4.662 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.719 -5.632 -4.797 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.543 -6.219 -2.939 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.280 -7.270 -2.329 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.860 -4.626 -0.531 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.410 -6.303 -0.593 1.00 0.00 H new ATOM 715 N THR A 51 -0.569 -6.816 -4.010 1.00 0.00 N ATOM 716 CA THR A 51 0.709 -7.514 -3.954 1.00 0.00 C ATOM 717 C THR A 51 1.039 -7.943 -2.529 1.00 0.00 C ATOM 718 O THR A 51 1.832 -8.860 -2.314 1.00 0.00 O ATOM 719 CB THR A 51 1.854 -6.635 -4.492 1.00 0.00 C ATOM 720 OG1 THR A 51 2.066 -5.519 -3.619 1.00 0.00 O ATOM 721 CG2 THR A 51 1.540 -6.136 -5.894 1.00 0.00 C ATOM 0 H THR A 51 -0.516 -5.822 -3.788 1.00 0.00 H new ATOM 0 HA THR A 51 0.614 -8.398 -4.584 1.00 0.00 H new ATOM 0 HB THR A 51 2.759 -7.241 -4.534 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.919 -5.629 -3.149 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.363 -5.518 -6.253 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.408 -6.987 -6.562 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.624 -5.545 -5.873 1.00 0.00 H new ATOM 729 N ASP A 52 0.427 -7.274 -1.558 1.00 0.00 N ATOM 730 CA ASP A 52 0.654 -7.588 -0.152 1.00 0.00 C ATOM 731 C ASP A 52 -0.365 -8.605 0.350 1.00 0.00 C ATOM 732 O ASP A 52 -1.551 -8.300 0.479 1.00 0.00 O ATOM 733 CB ASP A 52 0.583 -6.316 0.694 1.00 0.00 C ATOM 734 CG ASP A 52 1.258 -6.478 2.042 1.00 0.00 C ATOM 735 OD1 ASP A 52 2.131 -7.363 2.166 1.00 0.00 O ATOM 736 OD2 ASP A 52 0.914 -5.720 2.972 1.00 0.00 O ATOM 0 H ASP A 52 -0.230 -6.511 -1.719 1.00 0.00 H new ATOM 0 HA ASP A 52 1.649 -8.023 -0.059 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.054 -5.496 0.152 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.461 -6.041 0.845 1.00 0.00 H new ATOM 741 N VAL A 53 0.104 -9.817 0.631 1.00 0.00 N ATOM 742 CA VAL A 53 -0.766 -10.880 1.119 1.00 0.00 C ATOM 743 C VAL A 53 -1.519 -10.443 2.370 1.00 0.00 C ATOM 744 O VAL A 53 -2.599 -10.953 2.666 1.00 0.00 O ATOM 745 CB VAL A 53 0.032 -12.159 1.434 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.759 -12.654 0.193 1.00 0.00 C ATOM 747 CG2 VAL A 53 1.011 -11.908 2.572 1.00 0.00 C ATOM 0 H VAL A 53 1.082 -10.087 0.529 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.481 -11.093 0.324 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.666 -12.934 1.750 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.317 -13.558 0.435 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.034 -12.874 -0.590 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.448 -11.885 -0.156 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.567 -12.822 2.782 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.706 -11.118 2.287 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.462 -11.604 3.464 1.00 0.00 H new ATOM 757 N GLN A 54 -0.942 -9.494 3.101 1.00 0.00 N ATOM 758 CA GLN A 54 -1.559 -8.988 4.321 1.00 0.00 C ATOM 759 C GLN A 54 -2.845 -8.231 4.007 1.00 0.00 C ATOM 760 O GLN A 54 -3.716 -8.084 4.865 1.00 0.00 O ATOM 761 CB GLN A 54 -0.586 -8.076 5.070 1.00 0.00 C ATOM 762 CG GLN A 54 0.757 -8.727 5.360 1.00 0.00 C ATOM 763 CD GLN A 54 1.367 -8.252 6.664 1.00 0.00 C ATOM 764 OE1 GLN A 54 1.425 -7.052 6.935 1.00 0.00 O ATOM 765 NE2 GLN A 54 1.825 -9.193 7.480 1.00 0.00 N ATOM 0 H GLN A 54 -0.048 -9.060 2.869 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.806 -9.841 4.954 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.423 -7.172 4.483 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.041 -7.767 6.011 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.632 -9.809 5.395 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.445 -8.512 4.542 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.756 -10.176 7.215 1.00 0.00 H new ATOM 0 HE22 GLN A 54 2.246 -8.934 8.372 1.00 0.00 H new ATOM 774 N TYR A 55 -2.956 -7.751 2.774 1.00 0.00 N ATOM 775 CA TYR A 55 -4.135 -7.005 2.347 1.00 0.00 C ATOM 776 C TYR A 55 -4.471 -7.305 0.889 1.00 0.00 C ATOM 777 O TYR A 55 -4.623 -6.395 0.076 1.00 0.00 O ATOM 778 CB TYR A 55 -3.909 -5.504 2.532 1.00 0.00 C ATOM 779 CG TYR A 55 -3.445 -5.128 3.921 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.107 -5.232 4.279 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.345 -4.669 4.875 1.00 0.00 C ATOM 782 CE1 TYR A 55 -1.678 -4.890 5.547 1.00 0.00 C ATOM 783 CE2 TYR A 55 -3.925 -4.323 6.145 1.00 0.00 C ATOM 784 CZ TYR A 55 -2.591 -4.436 6.476 1.00 0.00 C ATOM 785 OH TYR A 55 -2.169 -4.094 7.741 1.00 0.00 O ATOM 0 H TYR A 55 -2.244 -7.865 2.052 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.976 -7.318 2.966 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.170 -5.164 1.807 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.837 -4.976 2.313 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.390 -5.586 3.554 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.391 -4.581 4.619 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.634 -4.978 5.809 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.637 -3.966 6.874 1.00 0.00 H new ATOM 0 HH TYR A 55 -1.221 -3.845 7.714 1.00 0.00 H new ATOM 795 N ASN A 56 -4.586 -8.589 0.567 1.00 0.00 N ATOM 796 CA ASN A 56 -4.904 -9.011 -0.792 1.00 0.00 C ATOM 797 C ASN A 56 -6.303 -9.616 -0.860 1.00 0.00 C ATOM 798 O ASN A 56 -6.619 -10.373 -1.779 1.00 0.00 O ATOM 799 CB ASN A 56 -3.872 -10.026 -1.288 1.00 0.00 C ATOM 800 CG ASN A 56 -4.205 -11.443 -0.862 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.784 -12.214 -1.628 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.839 -11.793 0.366 1.00 0.00 N ATOM 0 H ASN A 56 -4.464 -9.355 1.229 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.876 -8.131 -1.435 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.815 -9.980 -2.376 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.888 -9.756 -0.905 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.036 -12.734 0.708 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.361 -11.121 0.967 1.00 0.00 H new ATOM 809 N ARG A 57 -7.137 -9.277 0.118 1.00 0.00 N ATOM 810 CA ARG A 57 -8.502 -9.787 0.169 1.00 0.00 C ATOM 811 C ARG A 57 -9.491 -8.663 0.464 1.00 0.00 C ATOM 812 O ARG A 57 -9.127 -7.635 1.035 1.00 0.00 O ATOM 813 CB ARG A 57 -8.621 -10.878 1.234 1.00 0.00 C ATOM 814 CG ARG A 57 -7.730 -12.082 0.975 1.00 0.00 C ATOM 815 CD ARG A 57 -8.543 -13.294 0.545 1.00 0.00 C ATOM 816 NE ARG A 57 -7.735 -14.510 0.510 1.00 0.00 N ATOM 817 CZ ARG A 57 -8.112 -15.626 -0.104 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.279 -15.679 -0.731 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.321 -16.691 -0.092 1.00 0.00 N ATOM 0 H ARG A 57 -6.891 -8.652 0.885 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.742 -10.212 -0.806 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.370 -10.454 2.206 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.658 -11.209 1.288 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.002 -11.838 0.201 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.168 -12.321 1.878 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.378 -13.433 1.232 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.969 -13.113 -0.442 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.831 -14.502 0.983 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.889 -14.862 -0.743 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.566 -16.537 -1.202 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.422 -16.653 0.389 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.612 -17.547 -0.564 1.00 0.00 H new ATOM 833 N CYS A 58 -10.744 -8.866 0.070 1.00 0.00 N ATOM 834 CA CYS A 58 -11.786 -7.871 0.290 1.00 0.00 C ATOM 835 C CYS A 58 -12.371 -7.997 1.694 1.00 0.00 C ATOM 836 O CYS A 58 -13.292 -7.268 2.062 1.00 0.00 O ATOM 837 CB CYS A 58 -12.896 -8.025 -0.752 1.00 0.00 C ATOM 838 SG CYS A 58 -12.480 -7.337 -2.387 1.00 0.00 S ATOM 0 H CYS A 58 -11.062 -9.712 -0.404 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.337 -6.883 0.190 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.131 -9.084 -0.864 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.797 -7.536 -0.382 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.535 -6.453 -2.258 1.00 0.00 H new ATOM 843 N ASP A 59 -11.829 -8.927 2.473 1.00 0.00 N ATOM 844 CA ASP A 59 -12.295 -9.148 3.837 1.00 0.00 C ATOM 845 C ASP A 59 -11.324 -8.546 4.848 1.00 0.00 C ATOM 846 O ASP A 59 -11.701 -8.239 5.979 1.00 0.00 O ATOM 847 CB ASP A 59 -12.465 -10.645 4.104 1.00 0.00 C ATOM 848 CG ASP A 59 -13.463 -10.925 5.210 1.00 0.00 C ATOM 849 OD1 ASP A 59 -14.629 -10.498 5.080 1.00 0.00 O ATOM 850 OD2 ASP A 59 -13.078 -11.574 6.205 1.00 0.00 O ATOM 0 H ASP A 59 -11.067 -9.540 2.183 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.260 -8.654 3.949 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.792 -11.140 3.189 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.500 -11.075 4.372 1.00 0.00 H new ATOM 855 N ILE A 60 -10.072 -8.381 4.432 1.00 0.00 N ATOM 856 CA ILE A 60 -9.048 -7.816 5.301 1.00 0.00 C ATOM 857 C ILE A 60 -9.287 -6.329 5.538 1.00 0.00 C ATOM 858 O ILE A 60 -9.417 -5.539 4.603 1.00 0.00 O ATOM 859 CB ILE A 60 -7.639 -8.010 4.711 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.346 -9.499 4.511 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.593 -7.376 5.616 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.218 -9.768 3.540 1.00 0.00 C ATOM 0 H ILE A 60 -9.743 -8.631 3.499 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.112 -8.348 6.250 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.598 -7.517 3.740 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.099 -9.945 5.474 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.249 -9.994 4.153 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.602 -7.522 5.185 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.794 -6.309 5.712 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.633 -7.843 6.600 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.066 -10.843 3.448 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.471 -9.352 2.565 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.303 -9.303 3.907 1.00 0.00 H new ATOM 874 N PRO A 61 -9.344 -5.935 6.819 1.00 0.00 N ATOM 875 CA PRO A 61 -9.566 -4.540 7.209 1.00 0.00 C ATOM 876 C PRO A 61 -8.369 -3.651 6.888 1.00 0.00 C ATOM 877 O PRO A 61 -7.252 -4.139 6.712 1.00 0.00 O ATOM 878 CB PRO A 61 -9.778 -4.624 8.723 1.00 0.00 C ATOM 879 CG PRO A 61 -9.065 -5.865 9.137 1.00 0.00 C ATOM 880 CD PRO A 61 -9.197 -6.822 7.985 1.00 0.00 C ATOM 0 HA PRO A 61 -10.403 -4.095 6.671 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.373 -3.747 9.229 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.838 -4.675 8.972 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -8.017 -5.659 9.355 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.503 -6.283 10.044 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.321 -7.464 7.894 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.061 -7.476 8.103 1.00 0.00 H new ATOM 888 N GLU A 62 -8.609 -2.346 6.813 1.00 0.00 N ATOM 889 CA GLU A 62 -7.550 -1.391 6.512 1.00 0.00 C ATOM 890 C GLU A 62 -6.600 -1.241 7.697 1.00 0.00 C ATOM 891 O GLU A 62 -6.961 -1.536 8.836 1.00 0.00 O ATOM 892 CB GLU A 62 -8.147 -0.030 6.148 1.00 0.00 C ATOM 893 CG GLU A 62 -9.110 -0.082 4.974 1.00 0.00 C ATOM 894 CD GLU A 62 -10.070 1.092 4.953 1.00 0.00 C ATOM 895 OE1 GLU A 62 -11.098 1.031 5.659 1.00 0.00 O ATOM 896 OE2 GLU A 62 -9.791 2.072 4.231 1.00 0.00 O ATOM 0 H GLU A 62 -9.527 -1.926 6.957 1.00 0.00 H new ATOM 0 HA GLU A 62 -6.985 -1.771 5.661 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.668 0.373 7.017 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.338 0.661 5.913 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.542 -0.099 4.044 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.679 -1.011 5.017 1.00 0.00 H new ATOM 903 N GLU A 63 -5.384 -0.780 7.419 1.00 0.00 N ATOM 904 CA GLU A 63 -4.382 -0.593 8.461 1.00 0.00 C ATOM 905 C GLU A 63 -4.917 0.301 9.577 1.00 0.00 C ATOM 906 O GLU A 63 -6.023 0.835 9.484 1.00 0.00 O ATOM 907 CB GLU A 63 -3.108 0.017 7.872 1.00 0.00 C ATOM 908 CG GLU A 63 -2.096 -1.017 7.408 1.00 0.00 C ATOM 909 CD GLU A 63 -1.239 -1.544 8.543 1.00 0.00 C ATOM 910 OE1 GLU A 63 -1.552 -1.242 9.713 1.00 0.00 O ATOM 911 OE2 GLU A 63 -0.255 -2.259 8.259 1.00 0.00 O ATOM 0 H GLU A 63 -5.070 -0.530 6.481 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.147 -1.571 8.882 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -3.376 0.654 7.029 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -2.643 0.658 8.621 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -2.621 -1.848 6.938 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -1.453 -0.575 6.647 1.00 0.00 H new