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 179:sc= 0.551 USER MOD Set 1.2: A 26 CYS SG : rot 150:sc= 0.654 USER MOD Set 1.3: A 47 CYS SG : rot 52:sc= 0.455 USER MOD Set 1.4: A 58 CYS SG : rot -22:sc= 0.637 USER MOD Set 2.1: A 33 CYS SG : rot -125:sc= 0.174 USER MOD Set 2.2: A 35 ASN :FLIP amide:sc= -0.3 F(o=-0.73,f=-0.13) USER MOD Single : A 20 GLN : amide:sc= -0.0659 K(o=-0.066,f=-0.93) USER MOD Single : A 22 SER OG : rot -160:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.233 K(o=-0.23,f=-1.7) USER MOD Single : A 28 LYS NZ :NH3+ 169:sc= -0.0216 (180deg=-0.234) USER MOD Single : A 39 SER OG : rot 180:sc= 0.0576 USER MOD Single : A 44 ASN : amide:sc= -0.629 K(o=-0.63,f=-3.3!) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.741 K(o=-0.74,f=-3!) USER MOD Single : A 50 ASN : amide:sc= -0.814 X(o=-0.81,f=-1.3) USER MOD Single : A 51 THR OG1 : rot 130:sc= -0.025 USER MOD Single : A 54 GLN : amide:sc= -0.142 K(o=-0.14,f=-2.3!) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.594 K(o=-0.59,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.422 4.360 -2.841 1.00 0.00 N ATOM 193 CA VAL A 17 1.298 4.204 -3.757 1.00 0.00 C ATOM 194 C VAL A 17 0.153 3.445 -3.097 1.00 0.00 C ATOM 195 O VAL A 17 0.365 2.412 -2.460 1.00 0.00 O ATOM 196 CB VAL A 17 1.717 3.464 -5.041 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.610 4.347 -5.899 1.00 0.00 C ATOM 198 CG2 VAL A 17 2.417 2.158 -4.697 1.00 0.00 C ATOM 0 HA VAL A 17 0.962 5.207 -4.019 1.00 0.00 H new ATOM 0 HB VAL A 17 0.820 3.230 -5.615 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.896 3.807 -6.802 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.070 5.253 -6.174 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.505 4.614 -5.337 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.707 1.647 -5.615 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.306 2.367 -4.102 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.740 1.522 -4.126 1.00 0.00 H new ATOM 208 N TRP A 18 -1.061 3.962 -3.253 1.00 0.00 N ATOM 209 CA TRP A 18 -2.241 3.331 -2.672 1.00 0.00 C ATOM 210 C TRP A 18 -3.349 3.191 -3.709 1.00 0.00 C ATOM 211 O TRP A 18 -3.568 4.087 -4.524 1.00 0.00 O ATOM 212 CB TRP A 18 -2.743 4.145 -1.478 1.00 0.00 C ATOM 213 CG TRP A 18 -1.777 4.176 -0.332 1.00 0.00 C ATOM 214 CD1 TRP A 18 -0.577 4.827 -0.290 1.00 0.00 C ATOM 215 CD2 TRP A 18 -1.929 3.528 0.935 1.00 0.00 C ATOM 216 NE1 TRP A 18 0.026 4.622 0.928 1.00 0.00 N ATOM 217 CE2 TRP A 18 -0.784 3.829 1.697 1.00 0.00 C ATOM 218 CE3 TRP A 18 -2.923 2.725 1.501 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.606 3.353 2.994 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.745 2.253 2.788 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.595 2.569 3.523 1.00 0.00 C ATOM 0 H TRP A 18 -1.254 4.816 -3.777 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.960 2.334 -2.332 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.944 5.166 -1.802 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.690 3.727 -1.135 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.163 5.416 -1.095 1.00 0.00 H new ATOM 0 HE1 TRP A 18 0.930 4.999 1.213 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.814 2.478 0.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.281 3.594 3.562 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.506 1.630 3.235 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.487 2.186 4.527 1.00 0.00 H new ATOM 232 N VAL A 19 -4.047 2.060 -3.674 1.00 0.00 N ATOM 233 CA VAL A 19 -5.134 1.803 -4.611 1.00 0.00 C ATOM 234 C VAL A 19 -6.432 1.489 -3.874 1.00 0.00 C ATOM 235 O VAL A 19 -6.448 0.688 -2.941 1.00 0.00 O ATOM 236 CB VAL A 19 -4.797 0.634 -5.555 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.734 1.048 -6.560 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.345 -0.580 -4.758 1.00 0.00 C ATOM 0 H VAL A 19 -3.879 1.307 -3.007 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.264 2.710 -5.201 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.698 0.364 -6.106 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.509 0.209 -7.218 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.100 1.886 -7.153 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.829 1.346 -6.030 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.111 -1.397 -5.441 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.457 -0.325 -4.179 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.142 -0.889 -4.082 1.00 0.00 H new ATOM 248 N GLN A 20 -7.517 2.127 -4.302 1.00 0.00 N ATOM 249 CA GLN A 20 -8.820 1.915 -3.682 1.00 0.00 C ATOM 250 C GLN A 20 -9.597 0.822 -4.408 1.00 0.00 C ATOM 251 O GLN A 20 -9.680 0.815 -5.636 1.00 0.00 O ATOM 252 CB GLN A 20 -9.625 3.216 -3.682 1.00 0.00 C ATOM 253 CG GLN A 20 -10.769 3.224 -2.681 1.00 0.00 C ATOM 254 CD GLN A 20 -11.838 4.242 -3.023 1.00 0.00 C ATOM 255 OE1 GLN A 20 -12.170 4.442 -4.192 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.385 4.893 -2.003 1.00 0.00 N ATOM 0 H GLN A 20 -7.520 2.794 -5.074 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.657 1.596 -2.652 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.955 4.048 -3.463 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.026 3.385 -4.681 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.218 2.232 -2.640 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.375 3.437 -1.687 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.080 4.696 -1.050 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.110 5.590 -2.173 1.00 0.00 H new ATOM 265 N CYS A 21 -10.165 -0.102 -3.640 1.00 0.00 N ATOM 266 CA CYS A 21 -10.935 -1.202 -4.209 1.00 0.00 C ATOM 267 C CYS A 21 -12.002 -0.680 -5.167 1.00 0.00 C ATOM 268 O CYS A 21 -12.408 0.479 -5.089 1.00 0.00 O ATOM 269 CB CYS A 21 -11.591 -2.022 -3.096 1.00 0.00 C ATOM 270 SG CYS A 21 -12.149 -3.675 -3.621 1.00 0.00 S ATOM 0 H CYS A 21 -10.107 -0.111 -2.622 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.251 -1.841 -4.767 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.882 -2.133 -2.275 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.445 -1.468 -2.707 1.00 0.00 H new ATOM 0 HG CYS A 21 -12.668 -4.301 -2.606 1.00 0.00 H new ATOM 275 N SER A 22 -12.451 -1.545 -6.071 1.00 0.00 N ATOM 276 CA SER A 22 -13.468 -1.171 -7.047 1.00 0.00 C ATOM 277 C SER A 22 -14.868 -1.349 -6.468 1.00 0.00 C ATOM 278 O SER A 22 -15.817 -0.690 -6.894 1.00 0.00 O ATOM 279 CB SER A 22 -13.319 -2.011 -8.317 1.00 0.00 C ATOM 280 OG SER A 22 -14.404 -1.794 -9.202 1.00 0.00 O ATOM 0 H SER A 22 -12.127 -2.509 -6.148 1.00 0.00 H new ATOM 0 HA SER A 22 -13.328 -0.119 -7.296 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.383 -1.759 -8.816 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.266 -3.067 -8.054 1.00 0.00 H new ATOM 0 HG SER A 22 -14.466 -2.541 -9.833 1.00 0.00 H new ATOM 286 N PHE A 23 -14.989 -2.245 -5.494 1.00 0.00 N ATOM 287 CA PHE A 23 -16.273 -2.511 -4.855 1.00 0.00 C ATOM 288 C PHE A 23 -16.627 -1.407 -3.864 1.00 0.00 C ATOM 289 O PHE A 23 -15.764 -0.838 -3.195 1.00 0.00 O ATOM 290 CB PHE A 23 -16.240 -3.863 -4.140 1.00 0.00 C ATOM 291 CG PHE A 23 -16.018 -5.026 -5.065 1.00 0.00 C ATOM 292 CD1 PHE A 23 -16.953 -5.344 -6.037 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.873 -5.800 -4.963 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.751 -6.413 -6.890 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.666 -6.870 -5.814 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.607 -7.177 -6.777 1.00 0.00 C ATOM 0 H PHE A 23 -14.214 -2.799 -5.130 1.00 0.00 H new ATOM 0 HA PHE A 23 -17.038 -2.537 -5.631 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.449 -3.849 -3.390 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.181 -4.007 -3.608 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.850 -4.750 -6.129 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.134 -5.565 -4.211 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.487 -6.650 -7.644 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.769 -7.465 -5.726 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.448 -8.014 -7.441 1.00 0.00 H new ATOM 306 N PRO A 24 -17.928 -1.095 -3.765 1.00 0.00 N ATOM 307 CA PRO A 24 -18.427 -0.057 -2.858 1.00 0.00 C ATOM 308 C PRO A 24 -18.313 -0.464 -1.393 1.00 0.00 C ATOM 309 O PRO A 24 -17.819 0.299 -0.564 1.00 0.00 O ATOM 310 CB PRO A 24 -19.897 0.088 -3.260 1.00 0.00 C ATOM 311 CG PRO A 24 -20.258 -1.228 -3.858 1.00 0.00 C ATOM 312 CD PRO A 24 -19.012 -1.733 -4.531 1.00 0.00 C ATOM 0 HA PRO A 24 -17.855 0.867 -2.941 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.523 0.316 -2.397 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -20.034 0.899 -3.976 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.597 -1.925 -3.092 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.072 -1.121 -4.574 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.946 -2.820 -4.491 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.981 -1.450 -5.583 1.00 0.00 H new ATOM 320 N ASN A 25 -18.772 -1.672 -1.081 1.00 0.00 N ATOM 321 CA ASN A 25 -18.721 -2.180 0.285 1.00 0.00 C ATOM 322 C ASN A 25 -17.291 -2.170 0.816 1.00 0.00 C ATOM 323 O ASN A 25 -17.067 -2.119 2.026 1.00 0.00 O ATOM 324 CB ASN A 25 -19.289 -3.600 0.344 1.00 0.00 C ATOM 325 CG ASN A 25 -18.538 -4.561 -0.556 1.00 0.00 C ATOM 326 OD1 ASN A 25 -17.378 -4.888 -0.304 1.00 0.00 O ATOM 327 ND2 ASN A 25 -19.198 -5.019 -1.614 1.00 0.00 N ATOM 0 H ASN A 25 -19.183 -2.317 -1.756 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.327 -1.527 0.912 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -19.249 -3.962 1.371 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -20.339 -3.580 0.054 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -18.744 -5.669 -2.256 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -20.159 -4.721 -1.784 1.00 0.00 H new ATOM 334 N CYS A 26 -16.327 -2.217 -0.096 1.00 0.00 N ATOM 335 CA CYS A 26 -14.918 -2.212 0.279 1.00 0.00 C ATOM 336 C CYS A 26 -14.397 -0.785 0.422 1.00 0.00 C ATOM 337 O CYS A 26 -14.212 -0.289 1.533 1.00 0.00 O ATOM 338 CB CYS A 26 -14.089 -2.967 -0.763 1.00 0.00 C ATOM 339 SG CYS A 26 -13.479 -4.587 -0.196 1.00 0.00 S ATOM 0 H CYS A 26 -16.495 -2.259 -1.101 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.823 -2.713 1.243 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.694 -3.112 -1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.237 -2.350 -1.050 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.366 -5.388 -1.213 1.00 0.00 H new ATOM 344 N GLY A 27 -14.163 -0.129 -0.711 1.00 0.00 N ATOM 345 CA GLY A 27 -13.667 1.234 -0.690 1.00 0.00 C ATOM 346 C GLY A 27 -12.444 1.393 0.192 1.00 0.00 C ATOM 347 O GLY A 27 -12.202 2.466 0.743 1.00 0.00 O ATOM 0 H GLY A 27 -14.308 -0.518 -1.643 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.421 1.543 -1.706 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.455 1.899 -0.336 1.00 0.00 H new ATOM 351 N LYS A 28 -11.671 0.320 0.327 1.00 0.00 N ATOM 352 CA LYS A 28 -10.467 0.343 1.148 1.00 0.00 C ATOM 353 C LYS A 28 -9.237 0.652 0.301 1.00 0.00 C ATOM 354 O LYS A 28 -9.163 0.268 -0.867 1.00 0.00 O ATOM 355 CB LYS A 28 -10.284 -0.999 1.860 1.00 0.00 C ATOM 356 CG LYS A 28 -11.416 -1.340 2.814 1.00 0.00 C ATOM 357 CD LYS A 28 -11.168 -2.659 3.526 1.00 0.00 C ATOM 358 CE LYS A 28 -12.248 -2.949 4.556 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.608 -2.950 3.949 1.00 0.00 N ATOM 0 H LYS A 28 -11.858 -0.577 -0.122 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.581 1.130 1.893 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.199 -1.788 1.113 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.346 -0.982 2.414 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.525 -0.543 3.550 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.354 -1.395 2.262 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.134 -3.467 2.795 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.195 -2.632 4.016 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.057 -3.917 5.020 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.204 -2.201 5.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.293 -3.331 4.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.876 -1.978 3.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.606 -3.542 3.094 1.00 0.00 H new ATOM 373 N TRP A 29 -8.273 1.346 0.896 1.00 0.00 N ATOM 374 CA TRP A 29 -7.045 1.704 0.195 1.00 0.00 C ATOM 375 C TRP A 29 -5.938 0.698 0.487 1.00 0.00 C ATOM 376 O TRP A 29 -5.302 0.750 1.540 1.00 0.00 O ATOM 377 CB TRP A 29 -6.595 3.109 0.599 1.00 0.00 C ATOM 378 CG TRP A 29 -7.404 4.198 -0.038 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.462 4.863 0.513 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.221 4.748 -1.348 1.00 0.00 C ATOM 381 NE1 TRP A 29 -8.948 5.792 -0.374 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.203 5.742 -1.523 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.322 4.498 -2.388 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.310 6.483 -2.697 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.430 5.234 -3.552 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.417 6.217 -3.699 1.00 0.00 C ATOM 0 H TRP A 29 -8.318 1.672 1.862 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.249 1.689 -0.876 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.659 3.206 1.683 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.547 3.239 0.328 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.858 4.684 1.502 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.736 6.418 -0.205 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.557 3.743 -2.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.071 7.241 -2.813 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.741 5.048 -4.363 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.474 6.776 -4.621 1.00 0.00 H new ATOM 397 N ARG A 30 -5.712 -0.217 -0.450 1.00 0.00 N ATOM 398 CA ARG A 30 -4.681 -1.235 -0.291 1.00 0.00 C ATOM 399 C ARG A 30 -3.307 -0.679 -0.652 1.00 0.00 C ATOM 400 O ARG A 30 -3.182 0.163 -1.541 1.00 0.00 O ATOM 401 CB ARG A 30 -4.997 -2.451 -1.164 1.00 0.00 C ATOM 402 CG ARG A 30 -6.370 -3.049 -0.903 1.00 0.00 C ATOM 403 CD ARG A 30 -6.374 -3.907 0.353 1.00 0.00 C ATOM 404 NE ARG A 30 -6.872 -3.175 1.514 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.342 -3.764 2.608 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.378 -5.087 2.689 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.777 -3.030 3.624 1.00 0.00 N ATOM 0 H ARG A 30 -6.229 -0.274 -1.327 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.666 -1.541 0.755 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.930 -2.162 -2.213 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.239 -3.216 -0.995 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.103 -2.249 -0.801 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.674 -3.653 -1.758 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.993 -4.789 0.188 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.363 -4.260 0.554 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.858 -2.156 1.483 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.044 -5.655 1.910 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.739 -5.537 3.530 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.751 -2.012 3.566 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.138 -3.484 4.463 1.00 0.00 H new ATOM 421 N ARG A 31 -2.280 -1.157 0.043 1.00 0.00 N ATOM 422 CA ARG A 31 -0.916 -0.706 -0.203 1.00 0.00 C ATOM 423 C ARG A 31 -0.173 -1.688 -1.104 1.00 0.00 C ATOM 424 O ARG A 31 -0.006 -2.859 -0.760 1.00 0.00 O ATOM 425 CB ARG A 31 -0.164 -0.542 1.119 1.00 0.00 C ATOM 426 CG ARG A 31 1.047 0.372 1.022 1.00 0.00 C ATOM 427 CD ARG A 31 2.088 0.031 2.076 1.00 0.00 C ATOM 428 NE ARG A 31 1.762 0.611 3.376 1.00 0.00 N ATOM 429 CZ ARG A 31 2.528 0.480 4.453 1.00 0.00 C ATOM 430 NH1 ARG A 31 3.660 -0.208 4.385 1.00 0.00 N ATOM 431 NH2 ARG A 31 2.164 1.037 5.601 1.00 0.00 N ATOM 0 H ARG A 31 -2.367 -1.856 0.781 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.965 0.259 -0.708 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.848 -0.146 1.870 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.159 -1.523 1.468 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.490 0.286 0.030 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.732 1.409 1.142 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.166 -1.052 2.172 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.064 0.393 1.752 1.00 0.00 H new ATOM 0 HE ARG A 31 0.898 1.146 3.462 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.944 -0.638 3.504 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.247 -0.307 5.213 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.294 1.567 5.658 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.754 0.935 6.427 1.00 0.00 H new ATOM 445 N LEU A 32 0.270 -1.204 -2.260 1.00 0.00 N ATOM 446 CA LEU A 32 0.994 -2.039 -3.212 1.00 0.00 C ATOM 447 C LEU A 32 2.481 -2.085 -2.874 1.00 0.00 C ATOM 448 O LEU A 32 2.935 -1.431 -1.934 1.00 0.00 O ATOM 449 CB LEU A 32 0.799 -1.511 -4.634 1.00 0.00 C ATOM 450 CG LEU A 32 -0.625 -1.580 -5.186 1.00 0.00 C ATOM 451 CD1 LEU A 32 -0.763 -0.700 -6.419 1.00 0.00 C ATOM 452 CD2 LEU A 32 -1.002 -3.018 -5.511 1.00 0.00 C ATOM 0 H LEU A 32 0.140 -0.238 -2.560 1.00 0.00 H new ATOM 0 HA LEU A 32 0.594 -3.051 -3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.129 -0.472 -4.663 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.454 -2.072 -5.301 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.308 -1.210 -4.422 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.783 -0.762 -6.798 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.536 0.333 -6.156 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.069 -1.040 -7.188 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.019 -3.048 -5.903 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.314 -3.415 -6.257 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.944 -3.623 -4.606 1.00 0.00 H new ATOM 464 N CYS A 33 3.233 -2.861 -3.646 1.00 0.00 N ATOM 465 CA CYS A 33 4.670 -2.992 -3.430 1.00 0.00 C ATOM 466 C CYS A 33 5.341 -1.623 -3.393 1.00 0.00 C ATOM 467 O CYS A 33 5.848 -1.196 -2.357 1.00 0.00 O ATOM 468 CB CYS A 33 5.296 -3.851 -4.529 1.00 0.00 C ATOM 469 SG CYS A 33 7.085 -4.061 -4.373 1.00 0.00 S ATOM 0 H CYS A 33 2.872 -3.409 -4.427 1.00 0.00 H new ATOM 0 HA CYS A 33 4.825 -3.478 -2.467 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.824 -4.833 -4.521 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.077 -3.400 -5.497 1.00 0.00 H new ATOM 0 HG CYS A 33 7.663 -3.696 -5.479 1.00 0.00 H new ATOM 475 N GLY A 34 5.343 -0.939 -4.534 1.00 0.00 N ATOM 476 CA GLY A 34 5.956 0.374 -4.611 1.00 0.00 C ATOM 477 C GLY A 34 6.273 0.783 -6.036 1.00 0.00 C ATOM 478 O GLY A 34 6.289 1.970 -6.358 1.00 0.00 O ATOM 0 H GLY A 34 4.931 -1.271 -5.406 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.288 1.110 -4.165 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.873 0.378 -4.022 1.00 0.00 H new ATOM 482 N ASN A 35 6.527 -0.203 -6.890 1.00 0.00 N ATOM 483 CA ASN A 35 6.847 0.061 -8.288 1.00 0.00 C ATOM 484 C ASN A 35 5.612 -0.103 -9.169 1.00 0.00 C ATOM 485 O ASN A 35 5.677 -0.704 -10.242 1.00 0.00 O ATOM 486 CB ASN A 35 7.956 -0.878 -8.766 1.00 0.00 C ATOM 487 CG ASN A 35 7.550 -2.337 -8.691 1.00 0.00 C ATOM 488 OD1 ASN A 35 7.697 -2.932 -7.513 1.00 0.00 O flip ATOM 489 ND2 ASN A 35 7.108 -2.922 -9.680 1.00 0.00 N flip ATOM 0 H ASN A 35 6.517 -1.192 -6.639 1.00 0.00 H new ATOM 0 HA ASN A 35 7.194 1.091 -8.367 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.221 -0.630 -9.794 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.848 -0.720 -8.160 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.012 -2.425 -10.566 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.838 -3.903 -9.614 1.00 0.00 H new ATOM 496 N ILE A 36 4.488 0.437 -8.710 1.00 0.00 N ATOM 497 CA ILE A 36 3.239 0.352 -9.456 1.00 0.00 C ATOM 498 C ILE A 36 2.556 1.713 -9.543 1.00 0.00 C ATOM 499 O ILE A 36 2.576 2.490 -8.588 1.00 0.00 O ATOM 500 CB ILE A 36 2.268 -0.657 -8.816 1.00 0.00 C ATOM 501 CG1 ILE A 36 2.929 -2.033 -8.702 1.00 0.00 C ATOM 502 CG2 ILE A 36 0.984 -0.746 -9.628 1.00 0.00 C ATOM 503 CD1 ILE A 36 3.700 -2.228 -7.415 1.00 0.00 C ATOM 0 H ILE A 36 4.417 0.938 -7.825 1.00 0.00 H new ATOM 0 HA ILE A 36 3.494 0.012 -10.460 1.00 0.00 H new ATOM 0 HB ILE A 36 2.017 -0.311 -7.813 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.161 -2.803 -8.776 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.605 -2.174 -9.546 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.308 -1.463 -9.163 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.506 0.233 -9.662 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.217 -1.072 -10.642 1.00 0.00 H new ATOM 0 HD11 ILE A 36 4.141 -3.225 -7.403 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.490 -1.480 -7.347 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.025 -2.120 -6.566 1.00 0.00 H new ATOM 515 N ASP A 37 1.952 1.993 -10.692 1.00 0.00 N ATOM 516 CA ASP A 37 1.260 3.259 -10.902 1.00 0.00 C ATOM 517 C ASP A 37 -0.229 3.031 -11.143 1.00 0.00 C ATOM 518 O ASP A 37 -0.647 1.998 -11.668 1.00 0.00 O ATOM 519 CB ASP A 37 1.872 4.009 -12.087 1.00 0.00 C ATOM 520 CG ASP A 37 2.404 5.373 -11.696 1.00 0.00 C ATOM 521 OD1 ASP A 37 3.516 5.436 -11.130 1.00 0.00 O ATOM 522 OD2 ASP A 37 1.709 6.378 -11.955 1.00 0.00 O ATOM 0 H ASP A 37 1.927 1.361 -11.492 1.00 0.00 H new ATOM 0 HA ASP A 37 1.376 3.862 -10.001 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.681 3.414 -12.511 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.120 4.126 -12.867 1.00 0.00 H new ATOM 527 N PRO A 38 -1.051 4.017 -10.752 1.00 0.00 N ATOM 528 CA PRO A 38 -2.506 3.946 -10.915 1.00 0.00 C ATOM 529 C PRO A 38 -2.931 4.041 -12.376 1.00 0.00 C ATOM 530 O PRO A 38 -3.831 3.327 -12.818 1.00 0.00 O ATOM 531 CB PRO A 38 -3.009 5.162 -10.132 1.00 0.00 C ATOM 532 CG PRO A 38 -1.867 6.118 -10.141 1.00 0.00 C ATOM 533 CD PRO A 38 -0.622 5.276 -10.120 1.00 0.00 C ATOM 0 HA PRO A 38 -2.910 2.997 -10.563 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.892 5.596 -10.600 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -3.289 4.889 -9.114 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -1.895 6.751 -11.028 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.905 6.780 -9.276 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.191 5.747 -10.673 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.264 5.114 -9.103 1.00 0.00 H new ATOM 541 N SER A 39 -2.276 4.925 -13.122 1.00 0.00 N ATOM 542 CA SER A 39 -2.589 5.114 -14.534 1.00 0.00 C ATOM 543 C SER A 39 -2.410 3.812 -15.309 1.00 0.00 C ATOM 544 O SER A 39 -3.043 3.601 -16.344 1.00 0.00 O ATOM 545 CB SER A 39 -1.698 6.204 -15.133 1.00 0.00 C ATOM 546 OG SER A 39 -1.322 7.153 -14.150 1.00 0.00 O ATOM 0 H SER A 39 -1.526 5.521 -12.773 1.00 0.00 H new ATOM 0 HA SER A 39 -3.632 5.422 -14.612 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.806 5.752 -15.566 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.227 6.705 -15.944 1.00 0.00 H new ATOM 0 HG SER A 39 -0.752 7.838 -14.558 1.00 0.00 H new ATOM 552 N VAL A 40 -1.544 2.942 -14.801 1.00 0.00 N ATOM 553 CA VAL A 40 -1.282 1.660 -15.444 1.00 0.00 C ATOM 554 C VAL A 40 -2.003 0.526 -14.723 1.00 0.00 C ATOM 555 O VAL A 40 -1.557 -0.622 -14.746 1.00 0.00 O ATOM 556 CB VAL A 40 0.226 1.350 -15.484 1.00 0.00 C ATOM 557 CG1 VAL A 40 0.975 2.437 -16.240 1.00 0.00 C ATOM 558 CG2 VAL A 40 0.776 1.195 -14.074 1.00 0.00 C ATOM 0 H VAL A 40 -1.012 3.101 -13.946 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.658 1.735 -16.464 1.00 0.00 H new ATOM 0 HB VAL A 40 0.371 0.407 -16.012 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.039 2.201 -16.258 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.599 2.495 -17.261 1.00 0.00 H new ATOM 0 HG13 VAL A 40 0.824 3.395 -15.743 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.843 0.976 -14.122 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.620 2.120 -13.519 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.260 0.378 -13.570 1.00 0.00 H new ATOM 568 N LEU A 41 -3.121 0.855 -14.085 1.00 0.00 N ATOM 569 CA LEU A 41 -3.906 -0.136 -13.357 1.00 0.00 C ATOM 570 C LEU A 41 -5.331 -0.204 -13.897 1.00 0.00 C ATOM 571 O LEU A 41 -5.857 0.759 -14.456 1.00 0.00 O ATOM 572 CB LEU A 41 -3.929 0.199 -11.865 1.00 0.00 C ATOM 573 CG LEU A 41 -2.708 -0.244 -11.059 1.00 0.00 C ATOM 574 CD1 LEU A 41 -2.619 0.532 -9.754 1.00 0.00 C ATOM 575 CD2 LEU A 41 -2.762 -1.741 -10.788 1.00 0.00 C ATOM 0 H LEU A 41 -3.504 1.800 -14.057 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.437 -1.110 -13.497 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.039 1.278 -11.757 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.815 -0.257 -11.424 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.814 -0.033 -11.645 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.744 0.203 -9.194 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.533 1.597 -9.969 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.517 0.353 -9.162 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.885 -2.039 -10.213 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.664 -1.976 -10.222 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.776 -2.282 -11.734 1.00 0.00 H new ATOM 587 N PRO A 42 -5.974 -1.369 -13.724 1.00 0.00 N ATOM 588 CA PRO A 42 -7.349 -1.590 -14.185 1.00 0.00 C ATOM 589 C PRO A 42 -8.366 -0.795 -13.373 1.00 0.00 C ATOM 590 O PRO A 42 -8.208 -0.616 -12.166 1.00 0.00 O ATOM 591 CB PRO A 42 -7.555 -3.092 -13.977 1.00 0.00 C ATOM 592 CG PRO A 42 -6.601 -3.459 -12.893 1.00 0.00 C ATOM 593 CD PRO A 42 -5.410 -2.559 -13.067 1.00 0.00 C ATOM 0 HA PRO A 42 -7.491 -1.265 -15.216 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.583 -3.315 -13.692 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -7.350 -3.650 -14.891 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -7.054 -3.321 -11.911 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.312 -4.507 -12.966 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.951 -2.310 -12.110 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.638 -3.027 -13.678 1.00 0.00 H new ATOM 601 N ASP A 43 -9.411 -0.322 -14.044 1.00 0.00 N ATOM 602 CA ASP A 43 -10.456 0.453 -13.385 1.00 0.00 C ATOM 603 C ASP A 43 -11.261 -0.423 -12.430 1.00 0.00 C ATOM 604 O ASP A 43 -11.835 0.066 -11.458 1.00 0.00 O ATOM 605 CB ASP A 43 -11.384 1.084 -14.423 1.00 0.00 C ATOM 606 CG ASP A 43 -10.778 2.314 -15.070 1.00 0.00 C ATOM 607 OD1 ASP A 43 -9.718 2.182 -15.717 1.00 0.00 O ATOM 608 OD2 ASP A 43 -11.363 3.408 -14.929 1.00 0.00 O ATOM 0 H ASP A 43 -9.557 -0.462 -15.044 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.978 1.245 -12.808 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.616 0.349 -15.194 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.326 1.355 -13.947 1.00 0.00 H new ATOM 613 N ASN A 44 -11.298 -1.721 -12.715 1.00 0.00 N ATOM 614 CA ASN A 44 -12.035 -2.665 -11.883 1.00 0.00 C ATOM 615 C ASN A 44 -11.099 -3.378 -10.910 1.00 0.00 C ATOM 616 O ASN A 44 -11.321 -4.536 -10.556 1.00 0.00 O ATOM 617 CB ASN A 44 -12.758 -3.692 -12.757 1.00 0.00 C ATOM 618 CG ASN A 44 -11.822 -4.387 -13.727 1.00 0.00 C ATOM 619 OD1 ASN A 44 -10.707 -4.766 -13.367 1.00 0.00 O ATOM 620 ND2 ASN A 44 -12.272 -4.557 -14.964 1.00 0.00 N ATOM 0 H ASN A 44 -10.827 -2.143 -13.515 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.772 -2.105 -11.307 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -13.234 -4.437 -12.119 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -13.552 -3.196 -13.315 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -11.687 -5.018 -15.661 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -13.203 -4.227 -15.218 1.00 0.00 H new ATOM 627 N TRP A 45 -10.054 -2.678 -10.483 1.00 0.00 N ATOM 628 CA TRP A 45 -9.085 -3.243 -9.551 1.00 0.00 C ATOM 629 C TRP A 45 -9.720 -3.485 -8.186 1.00 0.00 C ATOM 630 O TRP A 45 -10.564 -2.709 -7.738 1.00 0.00 O ATOM 631 CB TRP A 45 -7.880 -2.312 -9.409 1.00 0.00 C ATOM 632 CG TRP A 45 -6.771 -2.896 -8.588 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.632 -3.488 -9.052 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.698 -2.947 -7.159 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.854 -3.904 -7.998 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.486 -3.582 -6.826 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.537 -2.515 -6.128 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -5.096 -3.796 -5.507 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.149 -2.728 -4.819 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.937 -3.363 -4.518 1.00 0.00 C ATOM 0 H TRP A 45 -9.856 -1.719 -10.767 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.750 -4.200 -9.950 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.499 -2.069 -10.401 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.205 -1.376 -8.954 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.379 -3.611 -10.095 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.953 -4.376 -8.076 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.472 -2.023 -6.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.163 -4.286 -5.272 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.791 -2.400 -4.015 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.661 -3.514 -3.485 1.00 0.00 H new ATOM 651 N SER A 46 -9.308 -4.565 -7.530 1.00 0.00 N ATOM 652 CA SER A 46 -9.840 -4.910 -6.217 1.00 0.00 C ATOM 653 C SER A 46 -8.726 -5.382 -5.287 1.00 0.00 C ATOM 654 O SER A 46 -7.565 -5.473 -5.686 1.00 0.00 O ATOM 655 CB SER A 46 -10.908 -5.998 -6.345 1.00 0.00 C ATOM 656 OG SER A 46 -10.526 -6.978 -7.295 1.00 0.00 O ATOM 0 H SER A 46 -8.608 -5.216 -7.886 1.00 0.00 H new ATOM 0 HA SER A 46 -10.293 -4.015 -5.789 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.069 -6.470 -5.376 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.856 -5.549 -6.642 1.00 0.00 H new ATOM 0 HG SER A 46 -11.224 -7.663 -7.357 1.00 0.00 H new ATOM 662 N CYS A 47 -9.089 -5.682 -4.044 1.00 0.00 N ATOM 663 CA CYS A 47 -8.123 -6.145 -3.055 1.00 0.00 C ATOM 664 C CYS A 47 -7.445 -7.432 -3.518 1.00 0.00 C ATOM 665 O CYS A 47 -6.289 -7.691 -3.183 1.00 0.00 O ATOM 666 CB CYS A 47 -8.810 -6.373 -1.708 1.00 0.00 C ATOM 667 SG CYS A 47 -9.758 -4.939 -1.104 1.00 0.00 S ATOM 0 H CYS A 47 -10.046 -5.613 -3.698 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.361 -5.375 -2.940 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.481 -7.228 -1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.055 -6.634 -0.967 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.578 -4.539 -2.030 1.00 0.00 H new ATOM 672 N ASP A 48 -8.172 -8.233 -4.288 1.00 0.00 N ATOM 673 CA ASP A 48 -7.642 -9.492 -4.798 1.00 0.00 C ATOM 674 C ASP A 48 -6.470 -9.245 -5.742 1.00 0.00 C ATOM 675 O ASP A 48 -5.684 -10.150 -6.020 1.00 0.00 O ATOM 676 CB ASP A 48 -8.738 -10.277 -5.520 1.00 0.00 C ATOM 677 CG ASP A 48 -8.226 -11.575 -6.113 1.00 0.00 C ATOM 678 OD1 ASP A 48 -7.490 -12.299 -5.410 1.00 0.00 O ATOM 679 OD2 ASP A 48 -8.560 -11.866 -7.281 1.00 0.00 O ATOM 0 H ASP A 48 -9.131 -8.033 -4.573 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.286 -10.077 -3.950 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.546 -10.494 -4.821 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.160 -9.660 -6.313 1.00 0.00 H new ATOM 684 N GLN A 49 -6.360 -8.014 -6.232 1.00 0.00 N ATOM 685 CA GLN A 49 -5.285 -7.650 -7.147 1.00 0.00 C ATOM 686 C GLN A 49 -4.172 -6.911 -6.412 1.00 0.00 C ATOM 687 O GLN A 49 -3.488 -6.067 -6.990 1.00 0.00 O ATOM 688 CB GLN A 49 -5.827 -6.780 -8.284 1.00 0.00 C ATOM 689 CG GLN A 49 -6.699 -7.541 -9.269 1.00 0.00 C ATOM 690 CD GLN A 49 -7.342 -6.635 -10.300 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.654 -5.931 -11.040 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.669 -6.647 -10.355 1.00 0.00 N ATOM 0 H GLN A 49 -7.002 -7.253 -6.011 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.872 -8.568 -7.566 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.405 -5.959 -7.859 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.989 -6.335 -8.821 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.095 -8.293 -9.778 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.478 -8.074 -8.723 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.200 -7.246 -9.723 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.157 -6.057 -11.029 1.00 0.00 H new ATOM 701 N ASN A 50 -3.997 -7.234 -5.135 1.00 0.00 N ATOM 702 CA ASN A 50 -2.967 -6.600 -4.320 1.00 0.00 C ATOM 703 C ASN A 50 -1.706 -7.457 -4.274 1.00 0.00 C ATOM 704 O ASN A 50 -1.760 -8.673 -4.457 1.00 0.00 O ATOM 705 CB ASN A 50 -3.486 -6.359 -2.901 1.00 0.00 C ATOM 706 CG ASN A 50 -2.837 -5.156 -2.245 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.771 -4.076 -2.830 1.00 0.00 O ATOM 708 ND2 ASN A 50 -2.353 -5.339 -1.021 1.00 0.00 N ATOM 0 H ASN A 50 -4.555 -7.931 -4.642 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.717 -5.642 -4.775 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.566 -6.214 -2.932 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.300 -7.245 -2.294 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.905 -4.566 -0.529 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.430 -6.252 -0.574 1.00 0.00 H new ATOM 715 N THR A 51 -0.568 -6.814 -4.028 1.00 0.00 N ATOM 716 CA THR A 51 0.707 -7.516 -3.958 1.00 0.00 C ATOM 717 C THR A 51 1.029 -7.930 -2.526 1.00 0.00 C ATOM 718 O THR A 51 1.811 -8.852 -2.298 1.00 0.00 O ATOM 719 CB THR A 51 1.857 -6.647 -4.500 1.00 0.00 C ATOM 720 OG1 THR A 51 2.066 -5.519 -3.642 1.00 0.00 O ATOM 721 CG2 THR A 51 1.554 -6.166 -5.911 1.00 0.00 C ATOM 0 H THR A 51 -0.504 -5.808 -3.874 1.00 0.00 H new ATOM 0 HA THR A 51 0.612 -8.407 -4.578 1.00 0.00 H new ATOM 0 HB THR A 51 2.761 -7.256 -4.526 1.00 0.00 H new ATOM 0 HG1 THR A 51 3.017 -5.452 -3.416 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.381 -5.554 -6.272 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.424 -7.026 -6.568 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.639 -5.573 -5.905 1.00 0.00 H new ATOM 729 N ASP A 52 0.421 -7.242 -1.566 1.00 0.00 N ATOM 730 CA ASP A 52 0.642 -7.540 -0.155 1.00 0.00 C ATOM 731 C ASP A 52 -0.367 -8.568 0.347 1.00 0.00 C ATOM 732 O ASP A 52 -1.556 -8.275 0.476 1.00 0.00 O ATOM 733 CB ASP A 52 0.545 -6.262 0.679 1.00 0.00 C ATOM 734 CG ASP A 52 1.052 -6.454 2.094 1.00 0.00 C ATOM 735 OD1 ASP A 52 1.688 -7.496 2.361 1.00 0.00 O ATOM 736 OD2 ASP A 52 0.815 -5.563 2.936 1.00 0.00 O ATOM 0 H ASP A 52 -0.228 -6.475 -1.739 1.00 0.00 H new ATOM 0 HA ASP A 52 1.643 -7.958 -0.049 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.118 -5.471 0.195 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.493 -5.930 0.710 1.00 0.00 H new ATOM 741 N VAL A 53 0.116 -9.774 0.629 1.00 0.00 N ATOM 742 CA VAL A 53 -0.743 -10.846 1.117 1.00 0.00 C ATOM 743 C VAL A 53 -1.498 -10.417 2.370 1.00 0.00 C ATOM 744 O VAL A 53 -2.570 -10.943 2.671 1.00 0.00 O ATOM 745 CB VAL A 53 0.069 -12.117 1.431 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.795 -12.607 0.187 1.00 0.00 C ATOM 747 CG2 VAL A 53 1.051 -11.856 2.563 1.00 0.00 C ATOM 0 H VAL A 53 1.097 -10.033 0.528 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.457 -11.066 0.323 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.621 -12.898 1.752 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.363 -13.505 0.428 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.068 -12.835 -0.592 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.475 -11.832 -0.167 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.616 -12.765 2.771 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.737 -11.060 2.273 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.504 -11.556 3.457 1.00 0.00 H new ATOM 757 N GLN A 54 -0.932 -9.459 3.097 1.00 0.00 N ATOM 758 CA GLN A 54 -1.553 -8.960 4.318 1.00 0.00 C ATOM 759 C GLN A 54 -2.846 -8.214 4.006 1.00 0.00 C ATOM 760 O GLN A 54 -3.720 -8.080 4.863 1.00 0.00 O ATOM 761 CB GLN A 54 -0.587 -8.040 5.067 1.00 0.00 C ATOM 762 CG GLN A 54 0.765 -8.676 5.348 1.00 0.00 C ATOM 763 CD GLN A 54 1.380 -8.189 6.645 1.00 0.00 C ATOM 764 OE1 GLN A 54 0.786 -7.386 7.365 1.00 0.00 O ATOM 765 NE2 GLN A 54 2.578 -8.673 6.950 1.00 0.00 N ATOM 0 H GLN A 54 -0.045 -9.013 2.862 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.793 -9.815 4.950 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.438 -7.132 4.483 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.042 -7.741 6.011 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.651 -9.759 5.388 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.444 -8.457 4.524 1.00 0.00 H new ATOM 0 HE21 GLN A 54 3.034 -9.337 6.324 1.00 0.00 H new ATOM 0 HE22 GLN A 54 3.042 -8.381 7.810 1.00 0.00 H new ATOM 774 N TYR A 55 -2.961 -7.729 2.774 1.00 0.00 N ATOM 775 CA TYR A 55 -4.146 -6.994 2.350 1.00 0.00 C ATOM 776 C TYR A 55 -4.480 -7.294 0.892 1.00 0.00 C ATOM 777 O TYR A 55 -4.644 -6.383 0.081 1.00 0.00 O ATOM 778 CB TYR A 55 -3.934 -5.491 2.538 1.00 0.00 C ATOM 779 CG TYR A 55 -3.482 -5.113 3.930 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.145 -5.209 4.298 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.391 -4.660 4.878 1.00 0.00 C ATOM 782 CE1 TYR A 55 -1.727 -4.865 5.569 1.00 0.00 C ATOM 783 CE2 TYR A 55 -3.982 -4.312 6.151 1.00 0.00 C ATOM 784 CZ TYR A 55 -2.649 -4.417 6.492 1.00 0.00 C ATOM 785 OH TYR A 55 -2.238 -4.073 7.759 1.00 0.00 O ATOM 0 H TYR A 55 -2.248 -7.832 2.052 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.983 -7.316 2.969 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.193 -5.144 1.818 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.865 -4.970 2.313 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.420 -5.559 3.578 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.435 -4.578 4.615 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.684 -4.946 5.838 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.702 -3.960 6.875 1.00 0.00 H new ATOM 0 HH TYR A 55 -3.010 -3.777 8.284 1.00 0.00 H new ATOM 795 N ASN A 56 -4.579 -8.578 0.566 1.00 0.00 N ATOM 796 CA ASN A 56 -4.893 -9.000 -0.794 1.00 0.00 C ATOM 797 C ASN A 56 -6.292 -9.604 -0.867 1.00 0.00 C ATOM 798 O ASN A 56 -6.603 -10.367 -1.782 1.00 0.00 O ATOM 799 CB ASN A 56 -3.861 -10.017 -1.287 1.00 0.00 C ATOM 800 CG ASN A 56 -4.192 -11.432 -0.855 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.769 -12.207 -1.617 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.826 -11.776 0.375 1.00 0.00 N ATOM 0 H ASN A 56 -4.446 -9.345 1.225 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.862 -8.120 -1.436 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.805 -9.976 -2.375 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.876 -9.745 -0.907 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.022 -12.715 0.721 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.349 -11.101 0.973 1.00 0.00 H new ATOM 809 N ARG A 57 -7.132 -9.255 0.102 1.00 0.00 N ATOM 810 CA ARG A 57 -8.498 -9.763 0.148 1.00 0.00 C ATOM 811 C ARG A 57 -9.486 -8.639 0.449 1.00 0.00 C ATOM 812 O ARG A 57 -9.120 -7.614 1.025 1.00 0.00 O ATOM 813 CB ARG A 57 -8.621 -10.861 1.207 1.00 0.00 C ATOM 814 CG ARG A 57 -7.689 -12.038 0.974 1.00 0.00 C ATOM 815 CD ARG A 57 -8.458 -13.287 0.572 1.00 0.00 C ATOM 816 NE ARG A 57 -7.596 -14.464 0.508 1.00 0.00 N ATOM 817 CZ ARG A 57 -7.958 -15.610 -0.058 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.159 -15.732 -0.607 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.118 -16.637 -0.076 1.00 0.00 N ATOM 0 H ARG A 57 -6.891 -8.623 0.865 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.737 -10.182 -0.830 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.414 -10.433 2.188 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.650 -11.221 1.227 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.970 -11.785 0.195 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.119 -12.237 1.881 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.261 -13.464 1.288 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.926 -13.127 -0.399 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.665 -14.403 0.920 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.807 -14.945 -0.595 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.434 -16.613 -1.041 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.193 -16.547 0.345 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.397 -17.516 -0.511 1.00 0.00 H new ATOM 833 N CYS A 58 -10.739 -8.838 0.054 1.00 0.00 N ATOM 834 CA CYS A 58 -11.780 -7.843 0.279 1.00 0.00 C ATOM 835 C CYS A 58 -12.365 -7.975 1.682 1.00 0.00 C ATOM 836 O CYS A 58 -13.261 -7.224 2.065 1.00 0.00 O ATOM 837 CB CYS A 58 -12.889 -7.989 -0.764 1.00 0.00 C ATOM 838 SG CYS A 58 -12.466 -7.308 -2.400 1.00 0.00 S ATOM 0 H CYS A 58 -11.058 -9.681 -0.424 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.329 -6.855 0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.133 -9.046 -0.874 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.787 -7.492 -0.396 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.521 -6.425 -2.271 1.00 0.00 H new ATOM 843 N ASP A 59 -11.851 -8.936 2.443 1.00 0.00 N ATOM 844 CA ASP A 59 -12.321 -9.166 3.804 1.00 0.00 C ATOM 845 C ASP A 59 -11.359 -8.561 4.821 1.00 0.00 C ATOM 846 O ASP A 59 -11.742 -8.267 5.953 1.00 0.00 O ATOM 847 CB ASP A 59 -12.481 -10.665 4.063 1.00 0.00 C ATOM 848 CG ASP A 59 -13.500 -10.960 5.146 1.00 0.00 C ATOM 849 OD1 ASP A 59 -13.150 -10.840 6.339 1.00 0.00 O ATOM 850 OD2 ASP A 59 -14.648 -11.308 4.801 1.00 0.00 O ATOM 0 H ASP A 59 -11.109 -9.568 2.140 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.290 -8.680 3.915 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.783 -11.160 3.140 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.518 -11.086 4.350 1.00 0.00 H new ATOM 855 N ILE A 60 -10.108 -8.380 4.410 1.00 0.00 N ATOM 856 CA ILE A 60 -9.092 -7.811 5.285 1.00 0.00 C ATOM 857 C ILE A 60 -9.337 -6.324 5.518 1.00 0.00 C ATOM 858 O ILE A 60 -9.464 -5.536 4.580 1.00 0.00 O ATOM 859 CB ILE A 60 -7.678 -8.001 4.705 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.382 -9.489 4.502 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.640 -7.369 5.620 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.248 -9.753 3.536 1.00 0.00 C ATOM 0 H ILE A 60 -9.775 -8.619 3.476 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.161 -8.342 6.234 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.629 -7.504 3.736 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.140 -9.938 5.465 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.282 -9.984 4.137 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.646 -7.512 5.196 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.843 -6.303 5.718 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.686 -7.839 6.602 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.094 -10.828 3.441 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.496 -9.334 2.561 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.336 -9.287 3.910 1.00 0.00 H new ATOM 874 N PRO A 61 -9.405 -5.928 6.798 1.00 0.00 N ATOM 875 CA PRO A 61 -9.633 -4.533 7.185 1.00 0.00 C ATOM 876 C PRO A 61 -8.437 -3.641 6.870 1.00 0.00 C ATOM 877 O PRO A 61 -7.319 -4.125 6.700 1.00 0.00 O ATOM 878 CB PRO A 61 -9.856 -4.616 8.697 1.00 0.00 C ATOM 879 CG PRO A 61 -9.142 -5.854 9.118 1.00 0.00 C ATOM 880 CD PRO A 61 -9.263 -6.813 7.966 1.00 0.00 C ATOM 0 HA PRO A 61 -10.468 -4.090 6.641 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.458 -3.737 9.205 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.918 -4.670 8.938 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -8.096 -5.644 9.343 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.585 -6.272 10.022 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.384 -7.452 7.881 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.125 -7.470 8.079 1.00 0.00 H new ATOM 888 N GLU A 62 -8.681 -2.336 6.795 1.00 0.00 N ATOM 889 CA GLU A 62 -7.622 -1.378 6.501 1.00 0.00 C ATOM 890 C GLU A 62 -6.669 -1.239 7.685 1.00 0.00 C ATOM 891 O GLU A 62 -7.013 -1.585 8.815 1.00 0.00 O ATOM 892 CB GLU A 62 -8.221 -0.014 6.152 1.00 0.00 C ATOM 893 CG GLU A 62 -9.167 -0.050 4.964 1.00 0.00 C ATOM 894 CD GLU A 62 -10.054 1.177 4.886 1.00 0.00 C ATOM 895 OE1 GLU A 62 -11.055 1.235 5.629 1.00 0.00 O ATOM 896 OE2 GLU A 62 -9.745 2.081 4.081 1.00 0.00 O ATOM 0 H GLU A 62 -9.601 -1.919 6.934 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.058 -1.750 5.645 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.756 0.371 7.020 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.412 0.685 5.940 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.587 -0.133 4.045 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.791 -0.941 5.029 1.00 0.00 H new ATOM 903 N GLU A 63 -5.470 -0.732 7.415 1.00 0.00 N ATOM 904 CA GLU A 63 -4.467 -0.550 8.458 1.00 0.00 C ATOM 905 C GLU A 63 -5.008 0.323 9.587 1.00 0.00 C ATOM 906 O GLU A 63 -6.058 0.953 9.452 1.00 0.00 O ATOM 907 CB GLU A 63 -3.201 0.081 7.874 1.00 0.00 C ATOM 908 CG GLU A 63 -1.923 -0.373 8.559 1.00 0.00 C ATOM 909 CD GLU A 63 -0.675 0.101 7.840 1.00 0.00 C ATOM 910 OE1 GLU A 63 -0.812 0.770 6.795 1.00 0.00 O ATOM 911 OE2 GLU A 63 0.437 -0.197 8.322 1.00 0.00 O ATOM 0 H GLU A 63 -5.170 -0.441 6.485 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.222 -1.531 8.865 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -3.140 -0.162 6.813 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -3.278 1.166 7.949 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.912 0.001 9.583 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -1.913 -1.461 8.617 1.00 0.00 H new