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= 0.375 USER MOD Set 1.2: A 26 CYS SG : rot 159:sc= 0.463 USER MOD Set 1.3: A 47 CYS SG : rot 52:sc= 0.582 USER MOD Set 1.4: A 58 CYS SG : rot -24:sc= 0.61 USER MOD Set 2.1: A 33 CYS SG : rot -19:sc= 1.03 USER MOD Set 2.2: A 51 THR OG1 : rot 173:sc= 1.33 USER MOD Set 3.1: A 46 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 49 GLN : amide:sc= -1.54 K(o=-1.5,f=-3.9!) USER MOD Single : A 20 GLN : amide:sc= -0.0103 K(o=-0.01,f=-0.79) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0188 K(o=-0.019,f=-0.83) USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= -0.0534 (180deg=-0.39) USER MOD Single : A 35 ASN : amide:sc= -0.516 X(o=-0.52,f=-0.022) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.071) USER MOD Single : A 50 ASN : amide:sc= -0.896 X(o=-0.9,f=-0.85) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 TYR OH : rot 180:sc=-0.00226 USER MOD Single : A 56 ASN : amide:sc= -0.642 X(o=-0.64,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.441 4.565 -3.001 1.00 0.00 N ATOM 193 CA VAL A 17 1.257 4.538 -3.850 1.00 0.00 C ATOM 194 C VAL A 17 0.142 3.715 -3.214 1.00 0.00 C ATOM 195 O VAL A 17 0.398 2.694 -2.575 1.00 0.00 O ATOM 196 CB VAL A 17 1.576 3.959 -5.241 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.434 4.930 -6.039 1.00 0.00 C ATOM 198 CG2 VAL A 17 2.266 2.610 -5.111 1.00 0.00 C ATOM 0 HA VAL A 17 0.925 5.570 -3.961 1.00 0.00 H new ATOM 0 HB VAL A 17 0.639 3.812 -5.778 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.650 4.504 -7.019 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.899 5.872 -6.162 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.369 5.110 -5.508 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.484 2.216 -6.104 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.196 2.729 -4.556 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.613 1.917 -4.581 1.00 0.00 H new ATOM 208 N TRP A 18 -1.094 4.166 -3.392 1.00 0.00 N ATOM 209 CA TRP A 18 -2.249 3.471 -2.835 1.00 0.00 C ATOM 210 C TRP A 18 -3.287 3.187 -3.915 1.00 0.00 C ATOM 211 O TRP A 18 -3.301 3.836 -4.962 1.00 0.00 O ATOM 212 CB TRP A 18 -2.876 4.300 -1.713 1.00 0.00 C ATOM 213 CG TRP A 18 -1.943 4.551 -0.567 1.00 0.00 C ATOM 214 CD1 TRP A 18 -0.933 5.469 -0.520 1.00 0.00 C ATOM 215 CD2 TRP A 18 -1.934 3.875 0.695 1.00 0.00 C ATOM 216 NE1 TRP A 18 -0.295 5.403 0.696 1.00 0.00 N ATOM 217 CE2 TRP A 18 -0.891 4.434 1.459 1.00 0.00 C ATOM 218 CE3 TRP A 18 -2.705 2.853 1.254 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.602 4.004 2.751 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.417 2.427 2.537 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.373 3.002 3.274 1.00 0.00 C ATOM 0 H TRP A 18 -1.323 5.010 -3.918 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.907 2.520 -2.427 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.207 5.256 -2.119 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.763 3.786 -1.344 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.674 6.147 -1.320 1.00 0.00 H new ATOM 0 HE1 TRP A 18 0.494 5.982 0.983 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.512 2.404 0.694 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.202 4.446 3.320 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.007 1.637 2.979 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.173 2.647 4.274 1.00 0.00 H new ATOM 232 N VAL A 19 -4.154 2.214 -3.656 1.00 0.00 N ATOM 233 CA VAL A 19 -5.197 1.846 -4.606 1.00 0.00 C ATOM 234 C VAL A 19 -6.501 1.512 -3.890 1.00 0.00 C ATOM 235 O VAL A 19 -6.525 0.682 -2.981 1.00 0.00 O ATOM 236 CB VAL A 19 -4.773 0.640 -5.465 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.748 1.062 -6.508 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.224 -0.473 -4.586 1.00 0.00 C ATOM 0 H VAL A 19 -4.155 1.666 -2.796 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.353 2.708 -5.254 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.652 0.260 -5.986 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.460 0.197 -7.106 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.181 1.823 -7.157 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.868 1.468 -6.010 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.929 -1.317 -5.209 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.357 -0.108 -4.036 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.992 -0.793 -3.882 1.00 0.00 H new ATOM 248 N GLN A 20 -7.582 2.164 -4.305 1.00 0.00 N ATOM 249 CA GLN A 20 -8.890 1.936 -3.702 1.00 0.00 C ATOM 250 C GLN A 20 -9.649 0.843 -4.447 1.00 0.00 C ATOM 251 O GLN A 20 -9.749 0.867 -5.674 1.00 0.00 O ATOM 252 CB GLN A 20 -9.706 3.229 -3.699 1.00 0.00 C ATOM 253 CG GLN A 20 -10.917 3.182 -2.782 1.00 0.00 C ATOM 254 CD GLN A 20 -11.847 4.363 -2.981 1.00 0.00 C ATOM 255 OE1 GLN A 20 -12.019 4.851 -4.098 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.452 4.830 -1.895 1.00 0.00 N ATOM 0 H GLN A 20 -7.578 2.854 -5.056 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.736 1.610 -2.673 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.062 4.054 -3.395 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.038 3.442 -4.715 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.467 2.258 -2.960 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.582 3.159 -1.745 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.280 4.395 -0.989 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.088 5.624 -1.967 1.00 0.00 H new ATOM 265 N CYS A 21 -10.184 -0.115 -3.698 1.00 0.00 N ATOM 266 CA CYS A 21 -10.934 -1.218 -4.286 1.00 0.00 C ATOM 267 C CYS A 21 -12.018 -0.698 -5.227 1.00 0.00 C ATOM 268 O CYS A 21 -12.470 0.440 -5.100 1.00 0.00 O ATOM 269 CB CYS A 21 -11.566 -2.076 -3.188 1.00 0.00 C ATOM 270 SG CYS A 21 -12.136 -3.710 -3.757 1.00 0.00 S ATOM 0 H CYS A 21 -10.112 -0.150 -2.681 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.240 -1.830 -4.862 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.840 -2.215 -2.387 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.412 -1.536 -2.761 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.260 -4.005 -3.174 1.00 0.00 H new ATOM 275 N SER A 22 -12.429 -1.540 -6.169 1.00 0.00 N ATOM 276 CA SER A 22 -13.457 -1.165 -7.134 1.00 0.00 C ATOM 277 C SER A 22 -14.851 -1.345 -6.540 1.00 0.00 C ATOM 278 O SER A 22 -15.794 -0.651 -6.920 1.00 0.00 O ATOM 279 CB SER A 22 -13.320 -2.001 -8.407 1.00 0.00 C ATOM 280 OG SER A 22 -14.541 -2.037 -9.127 1.00 0.00 O ATOM 0 H SER A 22 -12.066 -2.486 -6.285 1.00 0.00 H new ATOM 0 HA SER A 22 -13.321 -0.113 -7.383 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.535 -1.584 -9.037 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.016 -3.015 -8.149 1.00 0.00 H new ATOM 0 HG SER A 22 -14.427 -2.576 -9.937 1.00 0.00 H new ATOM 286 N PHE A 23 -14.972 -2.282 -5.605 1.00 0.00 N ATOM 287 CA PHE A 23 -16.250 -2.555 -4.959 1.00 0.00 C ATOM 288 C PHE A 23 -16.611 -1.445 -3.976 1.00 0.00 C ATOM 289 O PHE A 23 -15.753 -0.874 -3.303 1.00 0.00 O ATOM 290 CB PHE A 23 -16.200 -3.900 -4.231 1.00 0.00 C ATOM 291 CG PHE A 23 -16.001 -5.072 -5.149 1.00 0.00 C ATOM 292 CD1 PHE A 23 -16.948 -5.385 -6.110 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.866 -5.861 -5.050 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.768 -6.462 -6.957 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.680 -6.939 -5.894 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.632 -7.241 -6.848 1.00 0.00 C ATOM 0 H PHE A 23 -14.201 -2.864 -5.278 1.00 0.00 H new ATOM 0 HA PHE A 23 -17.018 -2.596 -5.731 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.391 -3.879 -3.501 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.127 -4.038 -3.675 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.838 -4.780 -6.199 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.119 -5.631 -4.305 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.514 -6.694 -7.703 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.790 -7.545 -5.808 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.489 -8.084 -7.507 1.00 0.00 H new ATOM 306 N PRO A 24 -17.912 -1.131 -3.891 1.00 0.00 N ATOM 307 CA PRO A 24 -18.418 -0.087 -2.994 1.00 0.00 C ATOM 308 C PRO A 24 -18.318 -0.487 -1.526 1.00 0.00 C ATOM 309 O PRO A 24 -17.830 0.280 -0.697 1.00 0.00 O ATOM 310 CB PRO A 24 -19.884 0.058 -3.410 1.00 0.00 C ATOM 311 CG PRO A 24 -20.242 -1.260 -4.004 1.00 0.00 C ATOM 312 CD PRO A 24 -18.990 -1.771 -4.664 1.00 0.00 C ATOM 0 HA PRO A 24 -17.844 0.836 -3.077 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.517 0.291 -2.554 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -20.013 0.865 -4.131 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.589 -1.952 -3.237 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.050 -1.155 -4.728 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.927 -2.858 -4.618 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.949 -1.493 -5.717 1.00 0.00 H new ATOM 320 N ASN A 25 -18.782 -1.692 -1.212 1.00 0.00 N ATOM 321 CA ASN A 25 -18.744 -2.193 0.157 1.00 0.00 C ATOM 322 C ASN A 25 -17.320 -2.177 0.703 1.00 0.00 C ATOM 323 O ASN A 25 -17.108 -2.121 1.915 1.00 0.00 O ATOM 324 CB ASN A 25 -19.310 -3.613 0.218 1.00 0.00 C ATOM 325 CG ASN A 25 -20.736 -3.690 -0.294 1.00 0.00 C ATOM 326 OD1 ASN A 25 -21.459 -2.694 -0.301 1.00 0.00 O ATOM 327 ND2 ASN A 25 -21.146 -4.877 -0.726 1.00 0.00 N ATOM 0 H ASN A 25 -19.189 -2.340 -1.887 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.358 -1.537 0.775 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -18.679 -4.278 -0.371 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -19.277 -3.971 1.247 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -22.095 -4.990 -1.082 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -20.512 -5.676 -0.702 1.00 0.00 H new ATOM 334 N CYS A 26 -16.346 -2.226 -0.199 1.00 0.00 N ATOM 335 CA CYS A 26 -14.941 -2.217 0.190 1.00 0.00 C ATOM 336 C CYS A 26 -14.428 -0.788 0.345 1.00 0.00 C ATOM 337 O CYS A 26 -14.258 -0.295 1.459 1.00 0.00 O ATOM 338 CB CYS A 26 -14.098 -2.964 -0.845 1.00 0.00 C ATOM 339 SG CYS A 26 -13.487 -4.584 -0.278 1.00 0.00 S ATOM 0 H CYS A 26 -16.504 -2.272 -1.206 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.854 -2.722 1.152 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.693 -3.108 -1.747 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.246 -2.343 -1.121 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.191 -5.321 -1.307 1.00 0.00 H new ATOM 344 N GLY A 27 -14.183 -0.128 -0.783 1.00 0.00 N ATOM 345 CA GLY A 27 -13.693 1.237 -0.752 1.00 0.00 C ATOM 346 C GLY A 27 -12.476 1.396 0.138 1.00 0.00 C ATOM 347 O GLY A 27 -12.236 2.471 0.688 1.00 0.00 O ATOM 0 H GLY A 27 -14.315 -0.515 -1.718 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.442 1.553 -1.765 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.486 1.897 -0.399 1.00 0.00 H new ATOM 351 N LYS A 28 -11.707 0.323 0.283 1.00 0.00 N ATOM 352 CA LYS A 28 -10.508 0.346 1.113 1.00 0.00 C ATOM 353 C LYS A 28 -9.270 0.637 0.272 1.00 0.00 C ATOM 354 O LYS A 28 -9.189 0.238 -0.890 1.00 0.00 O ATOM 355 CB LYS A 28 -10.341 -0.989 1.841 1.00 0.00 C ATOM 356 CG LYS A 28 -11.493 -1.321 2.775 1.00 0.00 C ATOM 357 CD LYS A 28 -11.242 -2.615 3.532 1.00 0.00 C ATOM 358 CE LYS A 28 -12.393 -2.943 4.471 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.700 -2.966 3.759 1.00 0.00 N ATOM 0 H LYS A 28 -11.893 -0.575 -0.164 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.621 1.142 1.849 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.241 -1.785 1.104 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.414 -0.967 2.414 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.635 -0.505 3.484 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.415 -1.408 2.200 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.105 -3.432 2.823 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.318 -2.530 4.103 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.216 -3.912 4.937 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.429 -2.205 5.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.412 -3.433 4.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.002 -1.992 3.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.600 -3.490 2.866 1.00 0.00 H new ATOM 373 N TRP A 29 -8.307 1.332 0.867 1.00 0.00 N ATOM 374 CA TRP A 29 -7.071 1.675 0.172 1.00 0.00 C ATOM 375 C TRP A 29 -5.967 0.676 0.500 1.00 0.00 C ATOM 376 O TRP A 29 -5.367 0.731 1.573 1.00 0.00 O ATOM 377 CB TRP A 29 -6.625 3.088 0.548 1.00 0.00 C ATOM 378 CG TRP A 29 -7.487 4.161 -0.046 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.559 4.770 0.542 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.351 4.750 -1.343 1.00 0.00 C ATOM 381 NE1 TRP A 29 -9.098 5.701 -0.313 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.374 5.709 -1.475 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.463 4.562 -2.406 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.532 6.475 -2.628 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.621 5.322 -3.549 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.648 6.270 -3.652 1.00 0.00 C ATOM 0 H TRP A 29 -8.358 1.669 1.828 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.264 1.636 -0.900 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.631 3.186 1.634 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.596 3.236 0.220 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.929 4.552 1.533 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.906 6.290 -0.114 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.667 3.835 -2.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.324 7.205 -2.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.942 5.183 -4.377 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.744 6.850 -4.558 1.00 0.00 H new ATOM 397 N ARG A 30 -5.704 -0.237 -0.430 1.00 0.00 N ATOM 398 CA ARG A 30 -4.673 -1.249 -0.238 1.00 0.00 C ATOM 399 C ARG A 30 -3.289 -0.677 -0.533 1.00 0.00 C ATOM 400 O ARG A 30 -3.160 0.352 -1.196 1.00 0.00 O ATOM 401 CB ARG A 30 -4.939 -2.457 -1.138 1.00 0.00 C ATOM 402 CG ARG A 30 -6.316 -3.070 -0.942 1.00 0.00 C ATOM 403 CD ARG A 30 -6.386 -3.887 0.338 1.00 0.00 C ATOM 404 NE ARG A 30 -6.934 -3.116 1.451 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.467 -3.668 2.535 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.523 -4.987 2.652 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.946 -2.899 3.505 1.00 0.00 N ATOM 0 H ARG A 30 -6.191 -0.296 -1.324 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.702 -1.568 0.804 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.830 -2.155 -2.180 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.181 -3.217 -0.946 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.066 -2.280 -0.912 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.557 -3.706 -1.794 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.002 -4.770 0.171 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.388 -4.239 0.598 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.906 -2.098 1.393 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.156 -5.581 1.908 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.933 -5.408 3.486 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.905 -1.884 3.418 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.355 -3.324 4.337 1.00 0.00 H new ATOM 421 N ARG A 31 -2.257 -1.351 -0.035 1.00 0.00 N ATOM 422 CA ARG A 31 -0.884 -0.910 -0.244 1.00 0.00 C ATOM 423 C ARG A 31 -0.221 -1.705 -1.365 1.00 0.00 C ATOM 424 O ARG A 31 -0.412 -2.916 -1.478 1.00 0.00 O ATOM 425 CB ARG A 31 -0.076 -1.058 1.047 1.00 0.00 C ATOM 426 CG ARG A 31 1.353 -0.555 0.933 1.00 0.00 C ATOM 427 CD ARG A 31 1.428 0.954 1.105 1.00 0.00 C ATOM 428 NE ARG A 31 1.597 1.338 2.504 1.00 0.00 N ATOM 429 CZ ARG A 31 2.755 1.271 3.150 1.00 0.00 C ATOM 430 NH1 ARG A 31 3.842 0.837 2.526 1.00 0.00 N ATOM 431 NH2 ARG A 31 2.829 1.638 4.423 1.00 0.00 N ATOM 0 H ARG A 31 -2.346 -2.205 0.516 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.907 0.141 -0.532 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.581 -0.514 1.846 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.060 -2.109 1.337 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.972 -1.040 1.688 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.761 -0.832 -0.039 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.260 1.345 0.519 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.519 1.409 0.711 1.00 0.00 H new ATOM 0 HE ARG A 31 0.780 1.676 3.013 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.790 0.554 1.548 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.730 0.787 3.025 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.995 1.972 4.907 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.719 1.586 4.918 1.00 0.00 H new ATOM 445 N LEU A 32 0.558 -1.016 -2.191 1.00 0.00 N ATOM 446 CA LEU A 32 1.249 -1.657 -3.305 1.00 0.00 C ATOM 447 C LEU A 32 2.760 -1.614 -3.105 1.00 0.00 C ATOM 448 O LEU A 32 3.248 -1.131 -2.082 1.00 0.00 O ATOM 449 CB LEU A 32 0.878 -0.974 -4.622 1.00 0.00 C ATOM 450 CG LEU A 32 -0.542 -1.225 -5.132 1.00 0.00 C ATOM 451 CD1 LEU A 32 -0.770 -0.505 -6.452 1.00 0.00 C ATOM 452 CD2 LEU A 32 -0.797 -2.717 -5.285 1.00 0.00 C ATOM 0 H LEU A 32 0.727 -0.013 -2.111 1.00 0.00 H new ATOM 0 HA LEU A 32 0.935 -2.700 -3.343 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.015 0.101 -4.502 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.581 -1.301 -5.388 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.246 -0.829 -4.400 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.785 -0.695 -6.799 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.629 0.567 -6.311 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.059 -0.870 -7.193 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.812 -2.877 -5.649 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.086 -3.137 -5.997 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.676 -3.208 -4.319 1.00 0.00 H new ATOM 464 N CYS A 33 3.496 -2.121 -4.087 1.00 0.00 N ATOM 465 CA CYS A 33 4.953 -2.139 -4.020 1.00 0.00 C ATOM 466 C CYS A 33 5.535 -0.797 -4.452 1.00 0.00 C ATOM 467 O CYS A 33 4.799 0.143 -4.748 1.00 0.00 O ATOM 468 CB CYS A 33 5.511 -3.258 -4.901 1.00 0.00 C ATOM 469 SG CYS A 33 4.994 -4.917 -4.403 1.00 0.00 S ATOM 0 H CYS A 33 3.108 -2.525 -4.939 1.00 0.00 H new ATOM 0 HA CYS A 33 5.242 -2.323 -2.985 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.198 -3.085 -5.931 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.600 -3.209 -4.886 1.00 0.00 H new ATOM 0 HG CYS A 33 4.580 -4.891 -3.171 1.00 0.00 H new ATOM 475 N GLY A 34 6.861 -0.716 -4.485 1.00 0.00 N ATOM 476 CA GLY A 34 7.519 0.516 -4.881 1.00 0.00 C ATOM 477 C GLY A 34 7.776 0.583 -6.373 1.00 0.00 C ATOM 478 O GLY A 34 7.997 1.661 -6.924 1.00 0.00 O ATOM 0 H GLY A 34 7.492 -1.481 -4.245 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.903 1.365 -4.583 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.466 0.606 -4.348 1.00 0.00 H new ATOM 482 N ASN A 35 7.748 -0.572 -7.029 1.00 0.00 N ATOM 483 CA ASN A 35 7.982 -0.641 -8.467 1.00 0.00 C ATOM 484 C ASN A 35 6.664 -0.755 -9.228 1.00 0.00 C ATOM 485 O ASN A 35 6.595 -1.395 -10.277 1.00 0.00 O ATOM 486 CB ASN A 35 8.882 -1.832 -8.803 1.00 0.00 C ATOM 487 CG ASN A 35 10.284 -1.672 -8.247 1.00 0.00 C ATOM 488 OD1 ASN A 35 11.244 -1.494 -8.997 1.00 0.00 O ATOM 489 ND2 ASN A 35 10.408 -1.734 -6.926 1.00 0.00 N ATOM 0 H ASN A 35 7.566 -1.473 -6.588 1.00 0.00 H new ATOM 0 HA ASN A 35 8.480 0.279 -8.773 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.438 -2.744 -8.404 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.935 -1.950 -9.885 1.00 0.00 H new ATOM 0 HD21 ASN A 35 11.327 -1.633 -6.495 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.584 -1.883 -6.343 1.00 0.00 H new ATOM 496 N ILE A 36 5.622 -0.129 -8.691 1.00 0.00 N ATOM 497 CA ILE A 36 4.307 -0.159 -9.320 1.00 0.00 C ATOM 498 C ILE A 36 3.689 1.234 -9.367 1.00 0.00 C ATOM 499 O ILE A 36 3.697 1.962 -8.374 1.00 0.00 O ATOM 500 CB ILE A 36 3.349 -1.109 -8.577 1.00 0.00 C ATOM 501 CG1 ILE A 36 3.955 -2.511 -8.488 1.00 0.00 C ATOM 502 CG2 ILE A 36 1.999 -1.153 -9.277 1.00 0.00 C ATOM 503 CD1 ILE A 36 3.113 -3.483 -7.691 1.00 0.00 C ATOM 0 H ILE A 36 5.663 0.405 -7.823 1.00 0.00 H new ATOM 0 HA ILE A 36 4.451 -0.525 -10.337 1.00 0.00 H new ATOM 0 HB ILE A 36 3.199 -0.733 -7.565 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.093 -2.903 -9.496 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.944 -2.443 -8.035 1.00 0.00 H new ATOM 0 HG21 ILE A 36 1.333 -1.828 -8.740 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.565 -0.153 -9.294 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.130 -1.509 -10.299 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.603 -4.456 -7.670 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.996 -3.113 -6.672 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.132 -3.581 -8.156 1.00 0.00 H new ATOM 515 N ASP A 37 3.151 1.598 -10.526 1.00 0.00 N ATOM 516 CA ASP A 37 2.525 2.904 -10.702 1.00 0.00 C ATOM 517 C ASP A 37 1.017 2.763 -10.879 1.00 0.00 C ATOM 518 O ASP A 37 0.517 1.757 -11.385 1.00 0.00 O ATOM 519 CB ASP A 37 3.128 3.624 -11.909 1.00 0.00 C ATOM 520 CG ASP A 37 3.749 4.956 -11.538 1.00 0.00 C ATOM 521 OD1 ASP A 37 4.919 4.964 -11.100 1.00 0.00 O ATOM 522 OD2 ASP A 37 3.065 5.990 -11.686 1.00 0.00 O ATOM 0 H ASP A 37 3.136 1.007 -11.358 1.00 0.00 H new ATOM 0 HA ASP A 37 2.714 3.494 -9.806 1.00 0.00 H new ATOM 0 HB2 ASP A 37 3.886 2.988 -12.366 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.352 3.784 -12.658 1.00 0.00 H new ATOM 527 N PRO A 38 0.271 3.793 -10.453 1.00 0.00 N ATOM 528 CA PRO A 38 -1.191 3.808 -10.553 1.00 0.00 C ATOM 529 C PRO A 38 -1.671 3.930 -11.995 1.00 0.00 C ATOM 530 O PRO A 38 -2.811 3.588 -12.311 1.00 0.00 O ATOM 531 CB PRO A 38 -1.589 5.049 -9.750 1.00 0.00 C ATOM 532 CG PRO A 38 -0.395 5.937 -9.808 1.00 0.00 C ATOM 533 CD PRO A 38 0.799 5.024 -9.840 1.00 0.00 C ATOM 0 HA PRO A 38 -1.635 2.884 -10.183 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -2.465 5.535 -10.180 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.841 4.791 -8.721 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -0.424 6.573 -10.693 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.358 6.598 -8.942 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.613 5.448 -10.427 1.00 0.00 H new ATOM 0 HD3 PRO A 38 1.190 4.839 -8.840 1.00 0.00 H new ATOM 541 N SER A 39 -0.796 4.420 -12.867 1.00 0.00 N ATOM 542 CA SER A 39 -1.132 4.590 -14.275 1.00 0.00 C ATOM 543 C SER A 39 -1.198 3.241 -14.985 1.00 0.00 C ATOM 544 O SER A 39 -1.963 3.062 -15.933 1.00 0.00 O ATOM 545 CB SER A 39 -0.104 5.490 -14.962 1.00 0.00 C ATOM 546 OG SER A 39 -0.698 6.236 -16.010 1.00 0.00 O ATOM 0 H SER A 39 0.152 4.706 -12.623 1.00 0.00 H new ATOM 0 HA SER A 39 -2.113 5.061 -14.334 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.335 6.169 -14.231 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.708 4.882 -15.360 1.00 0.00 H new ATOM 0 HG SER A 39 -0.020 6.804 -16.432 1.00 0.00 H new ATOM 552 N VAL A 40 -0.391 2.294 -14.518 1.00 0.00 N ATOM 553 CA VAL A 40 -0.357 0.960 -15.106 1.00 0.00 C ATOM 554 C VAL A 40 -1.304 0.014 -14.377 1.00 0.00 C ATOM 555 O VAL A 40 -0.965 -1.141 -14.115 1.00 0.00 O ATOM 556 CB VAL A 40 1.065 0.369 -15.077 1.00 0.00 C ATOM 557 CG1 VAL A 40 2.005 1.196 -15.941 1.00 0.00 C ATOM 558 CG2 VAL A 40 1.577 0.286 -13.647 1.00 0.00 C ATOM 0 H VAL A 40 0.248 2.426 -13.734 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.678 1.063 -16.143 1.00 0.00 H new ATOM 0 HB VAL A 40 1.029 -0.641 -15.486 1.00 0.00 H new ATOM 0 HG11 VAL A 40 3.005 0.763 -15.908 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.645 1.200 -16.970 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.040 2.219 -15.565 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.583 -0.134 -13.644 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.599 1.284 -13.210 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.916 -0.352 -13.060 1.00 0.00 H new ATOM 568 N LEU A 41 -2.492 0.510 -14.051 1.00 0.00 N ATOM 569 CA LEU A 41 -3.490 -0.292 -13.351 1.00 0.00 C ATOM 570 C LEU A 41 -4.782 -0.379 -14.158 1.00 0.00 C ATOM 571 O LEU A 41 -5.100 0.496 -14.964 1.00 0.00 O ATOM 572 CB LEU A 41 -3.776 0.305 -11.972 1.00 0.00 C ATOM 573 CG LEU A 41 -2.717 0.053 -10.898 1.00 0.00 C ATOM 574 CD1 LEU A 41 -3.058 0.809 -9.624 1.00 0.00 C ATOM 575 CD2 LEU A 41 -2.586 -1.437 -10.618 1.00 0.00 C ATOM 0 H LEU A 41 -2.788 1.463 -14.260 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.091 -1.299 -13.229 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.902 1.382 -12.084 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.727 -0.092 -11.616 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.759 0.419 -11.267 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.293 0.617 -8.871 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.100 1.878 -9.835 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.026 0.475 -9.251 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.828 -1.598 -9.851 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.542 -1.827 -10.270 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.293 -1.955 -11.532 1.00 0.00 H new ATOM 587 N PRO A 42 -5.546 -1.459 -13.936 1.00 0.00 N ATOM 588 CA PRO A 42 -6.817 -1.685 -14.631 1.00 0.00 C ATOM 589 C PRO A 42 -7.900 -0.706 -14.191 1.00 0.00 C ATOM 590 O PRO A 42 -7.638 0.223 -13.427 1.00 0.00 O ATOM 591 CB PRO A 42 -7.192 -3.113 -14.228 1.00 0.00 C ATOM 592 CG PRO A 42 -6.507 -3.332 -12.924 1.00 0.00 C ATOM 593 CD PRO A 42 -5.229 -2.541 -12.990 1.00 0.00 C ATOM 0 HA PRO A 42 -6.724 -1.541 -15.708 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.272 -3.226 -14.132 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -6.861 -3.835 -14.975 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -7.130 -2.998 -12.095 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.303 -4.391 -12.763 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.947 -2.150 -12.012 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.397 -3.151 -13.341 1.00 0.00 H new ATOM 601 N ASP A 43 -9.118 -0.921 -14.677 1.00 0.00 N ATOM 602 CA ASP A 43 -10.242 -0.058 -14.332 1.00 0.00 C ATOM 603 C ASP A 43 -11.086 -0.681 -13.225 1.00 0.00 C ATOM 604 O ASP A 43 -11.764 0.022 -12.478 1.00 0.00 O ATOM 605 CB ASP A 43 -11.108 0.204 -15.565 1.00 0.00 C ATOM 606 CG ASP A 43 -10.515 1.262 -16.476 1.00 0.00 C ATOM 607 OD1 ASP A 43 -10.296 2.397 -16.003 1.00 0.00 O ATOM 608 OD2 ASP A 43 -10.270 0.954 -17.661 1.00 0.00 O ATOM 0 H ASP A 43 -9.352 -1.685 -15.311 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.843 0.889 -13.970 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.231 -0.724 -16.123 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.102 0.518 -15.247 1.00 0.00 H new ATOM 613 N ASN A 44 -11.040 -2.006 -13.128 1.00 0.00 N ATOM 614 CA ASN A 44 -11.803 -2.725 -12.114 1.00 0.00 C ATOM 615 C ASN A 44 -10.872 -3.421 -11.125 1.00 0.00 C ATOM 616 O ASN A 44 -11.002 -4.618 -10.872 1.00 0.00 O ATOM 617 CB ASN A 44 -12.726 -3.752 -12.772 1.00 0.00 C ATOM 618 CG ASN A 44 -13.726 -3.111 -13.714 1.00 0.00 C ATOM 619 OD1 ASN A 44 -14.407 -2.151 -13.354 1.00 0.00 O ATOM 620 ND2 ASN A 44 -13.819 -3.641 -14.929 1.00 0.00 N ATOM 0 H ASN A 44 -10.483 -2.603 -13.739 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.408 -2.000 -11.569 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -12.125 -4.476 -13.322 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -13.261 -4.303 -11.999 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -14.475 -3.252 -15.606 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -13.234 -4.437 -15.184 1.00 0.00 H new ATOM 627 N TRP A 45 -9.934 -2.662 -10.570 1.00 0.00 N ATOM 628 CA TRP A 45 -8.981 -3.206 -9.609 1.00 0.00 C ATOM 629 C TRP A 45 -9.652 -3.462 -8.264 1.00 0.00 C ATOM 630 O TRP A 45 -10.553 -2.728 -7.859 1.00 0.00 O ATOM 631 CB TRP A 45 -7.802 -2.247 -9.431 1.00 0.00 C ATOM 632 CG TRP A 45 -6.687 -2.824 -8.612 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.542 -3.403 -9.079 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.612 -2.878 -7.183 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.760 -3.814 -8.027 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.394 -3.502 -6.853 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.455 -2.458 -6.150 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -5.000 -3.717 -5.535 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.063 -2.672 -4.843 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.845 -3.296 -4.544 1.00 0.00 C ATOM 0 H TRP A 45 -9.813 -1.669 -10.769 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.612 -4.156 -9.997 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.417 -1.970 -10.412 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.156 -1.331 -8.957 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.288 -3.521 -10.122 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.854 -4.276 -8.107 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.396 -1.975 -6.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.062 -4.199 -5.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.707 -2.353 -4.037 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.567 -3.448 -3.511 1.00 0.00 H new ATOM 651 N SER A 46 -9.206 -4.508 -7.576 1.00 0.00 N ATOM 652 CA SER A 46 -9.766 -4.864 -6.277 1.00 0.00 C ATOM 653 C SER A 46 -8.671 -5.326 -5.321 1.00 0.00 C ATOM 654 O SER A 46 -7.501 -5.415 -5.695 1.00 0.00 O ATOM 655 CB SER A 46 -10.818 -5.963 -6.435 1.00 0.00 C ATOM 656 OG SER A 46 -10.395 -6.944 -7.366 1.00 0.00 O ATOM 0 H SER A 46 -8.459 -5.124 -7.896 1.00 0.00 H new ATOM 0 HA SER A 46 -10.239 -3.976 -5.858 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.007 -6.431 -5.469 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.759 -5.525 -6.766 1.00 0.00 H new ATOM 0 HG SER A 46 -11.084 -7.636 -7.448 1.00 0.00 H new ATOM 662 N CYS A 47 -9.059 -5.620 -4.085 1.00 0.00 N ATOM 663 CA CYS A 47 -8.112 -6.074 -3.073 1.00 0.00 C ATOM 664 C CYS A 47 -7.418 -7.359 -3.514 1.00 0.00 C ATOM 665 O CYS A 47 -6.266 -7.608 -3.158 1.00 0.00 O ATOM 666 CB CYS A 47 -8.828 -6.300 -1.740 1.00 0.00 C ATOM 667 SG CYS A 47 -9.814 -4.876 -1.175 1.00 0.00 S ATOM 0 H CYS A 47 -10.023 -5.552 -3.759 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.356 -5.299 -2.946 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.482 -7.167 -1.833 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.087 -6.540 -0.978 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.618 -4.500 -2.125 1.00 0.00 H new ATOM 672 N ASP A 48 -8.126 -8.170 -4.292 1.00 0.00 N ATOM 673 CA ASP A 48 -7.579 -9.429 -4.784 1.00 0.00 C ATOM 674 C ASP A 48 -6.403 -9.180 -5.724 1.00 0.00 C ATOM 675 O ASP A 48 -5.612 -10.083 -5.995 1.00 0.00 O ATOM 676 CB ASP A 48 -8.661 -10.234 -5.503 1.00 0.00 C ATOM 677 CG ASP A 48 -8.101 -11.446 -6.222 1.00 0.00 C ATOM 678 OD1 ASP A 48 -7.639 -12.381 -5.536 1.00 0.00 O ATOM 679 OD2 ASP A 48 -8.123 -11.458 -7.471 1.00 0.00 O ATOM 0 H ASP A 48 -9.081 -7.978 -4.596 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.222 -10.001 -3.927 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.409 -10.558 -4.780 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.170 -9.592 -6.222 1.00 0.00 H new ATOM 684 N GLN A 49 -6.297 -7.951 -6.217 1.00 0.00 N ATOM 685 CA GLN A 49 -5.219 -7.584 -7.128 1.00 0.00 C ATOM 686 C GLN A 49 -4.099 -6.865 -6.385 1.00 0.00 C ATOM 687 O GLN A 49 -3.365 -6.068 -6.968 1.00 0.00 O ATOM 688 CB GLN A 49 -5.753 -6.696 -8.253 1.00 0.00 C ATOM 689 CG GLN A 49 -6.612 -7.441 -9.262 1.00 0.00 C ATOM 690 CD GLN A 49 -7.269 -6.516 -10.267 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.593 -5.760 -10.966 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.593 -6.570 -10.344 1.00 0.00 N ATOM 0 H GLN A 49 -6.944 -7.192 -6.001 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.815 -8.500 -7.559 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.338 -5.886 -7.818 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.912 -6.238 -8.773 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.996 -8.167 -9.792 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.382 -8.002 -8.733 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.113 -7.212 -9.745 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.090 -5.970 -11.002 1.00 0.00 H new ATOM 701 N ASN A 50 -3.973 -7.151 -5.093 1.00 0.00 N ATOM 702 CA ASN A 50 -2.943 -6.530 -4.269 1.00 0.00 C ATOM 703 C ASN A 50 -1.682 -7.389 -4.236 1.00 0.00 C ATOM 704 O ASN A 50 -1.734 -8.598 -4.463 1.00 0.00 O ATOM 705 CB ASN A 50 -3.461 -6.311 -2.846 1.00 0.00 C ATOM 706 CG ASN A 50 -2.799 -5.129 -2.165 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.673 -4.052 -2.749 1.00 0.00 O ATOM 708 ND2 ASN A 50 -2.371 -5.325 -0.923 1.00 0.00 N ATOM 0 H ASN A 50 -4.572 -7.809 -4.594 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.693 -5.565 -4.710 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.539 -6.153 -2.875 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.287 -7.211 -2.256 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.917 -4.566 -0.414 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.496 -6.234 -0.478 1.00 0.00 H new ATOM 715 N THR A 51 -0.548 -6.756 -3.951 1.00 0.00 N ATOM 716 CA THR A 51 0.726 -7.460 -3.889 1.00 0.00 C ATOM 717 C THR A 51 1.043 -7.898 -2.464 1.00 0.00 C ATOM 718 O THR A 51 1.824 -8.826 -2.248 1.00 0.00 O ATOM 719 CB THR A 51 1.879 -6.584 -4.413 1.00 0.00 C ATOM 720 OG1 THR A 51 2.060 -5.450 -3.557 1.00 0.00 O ATOM 721 CG2 THR A 51 1.600 -6.115 -5.833 1.00 0.00 C ATOM 0 H THR A 51 -0.487 -5.756 -3.759 1.00 0.00 H new ATOM 0 HA THR A 51 0.631 -8.340 -4.525 1.00 0.00 H new ATOM 0 HB THR A 51 2.789 -7.184 -4.418 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.864 -4.960 -3.829 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.428 -5.498 -6.182 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.491 -6.980 -6.487 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.680 -5.530 -5.849 1.00 0.00 H new ATOM 729 N ASP A 52 0.432 -7.227 -1.494 1.00 0.00 N ATOM 730 CA ASP A 52 0.648 -7.548 -0.088 1.00 0.00 C ATOM 731 C ASP A 52 -0.373 -8.572 0.399 1.00 0.00 C ATOM 732 O ASP A 52 -1.555 -8.263 0.549 1.00 0.00 O ATOM 733 CB ASP A 52 0.565 -6.282 0.766 1.00 0.00 C ATOM 734 CG ASP A 52 1.136 -6.482 2.156 1.00 0.00 C ATOM 735 OD1 ASP A 52 1.796 -7.517 2.382 1.00 0.00 O ATOM 736 OD2 ASP A 52 0.922 -5.604 3.018 1.00 0.00 O ATOM 0 H ASP A 52 -0.217 -6.457 -1.656 1.00 0.00 H new ATOM 0 HA ASP A 52 1.644 -7.979 0.011 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.103 -5.476 0.268 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.476 -5.969 0.846 1.00 0.00 H new ATOM 741 N VAL A 53 0.091 -9.794 0.642 1.00 0.00 N ATOM 742 CA VAL A 53 -0.781 -10.864 1.111 1.00 0.00 C ATOM 743 C VAL A 53 -1.519 -10.454 2.381 1.00 0.00 C ATOM 744 O VAL A 53 -2.599 -10.965 2.674 1.00 0.00 O ATOM 745 CB VAL A 53 0.012 -12.155 1.386 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.720 -12.625 0.124 1.00 0.00 C ATOM 747 CG2 VAL A 53 1.007 -11.939 2.516 1.00 0.00 C ATOM 0 H VAL A 53 1.066 -10.067 0.522 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.505 -11.053 0.318 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.688 -12.932 1.693 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.275 -13.538 0.337 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -0.017 -12.822 -0.655 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.409 -11.852 -0.216 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.558 -12.862 2.697 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.704 -11.148 2.241 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.472 -11.653 3.422 1.00 0.00 H new ATOM 757 N GLN A 54 -0.927 -9.529 3.130 1.00 0.00 N ATOM 758 CA GLN A 54 -1.529 -9.051 4.369 1.00 0.00 C ATOM 759 C GLN A 54 -2.826 -8.299 4.090 1.00 0.00 C ATOM 760 O GLN A 54 -3.690 -8.187 4.960 1.00 0.00 O ATOM 761 CB GLN A 54 -0.552 -8.144 5.119 1.00 0.00 C ATOM 762 CG GLN A 54 0.827 -8.757 5.304 1.00 0.00 C ATOM 763 CD GLN A 54 1.502 -8.299 6.582 1.00 0.00 C ATOM 764 OE1 GLN A 54 1.791 -7.114 6.754 1.00 0.00 O ATOM 765 NE2 GLN A 54 1.758 -9.237 7.486 1.00 0.00 N ATOM 0 H GLN A 54 -0.032 -9.096 2.901 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.759 -9.918 4.989 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.453 -7.204 4.577 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.969 -7.905 6.098 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.739 -9.843 5.313 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.454 -8.495 4.452 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.501 -10.207 7.302 1.00 0.00 H new ATOM 0 HE22 GLN A 54 2.212 -8.988 8.365 1.00 0.00 H new ATOM 774 N TYR A 55 -2.956 -7.786 2.872 1.00 0.00 N ATOM 775 CA TYR A 55 -4.147 -7.042 2.478 1.00 0.00 C ATOM 776 C TYR A 55 -4.488 -7.295 1.013 1.00 0.00 C ATOM 777 O TYR A 55 -4.641 -6.360 0.229 1.00 0.00 O ATOM 778 CB TYR A 55 -3.939 -5.545 2.714 1.00 0.00 C ATOM 779 CG TYR A 55 -3.636 -5.194 4.153 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.339 -5.266 4.647 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.645 -4.793 5.019 1.00 0.00 C ATOM 782 CE1 TYR A 55 -2.057 -4.948 5.961 1.00 0.00 C ATOM 783 CE2 TYR A 55 -4.372 -4.471 6.334 1.00 0.00 C ATOM 784 CZ TYR A 55 -3.077 -4.550 6.801 1.00 0.00 C ATOM 785 OH TYR A 55 -2.801 -4.232 8.111 1.00 0.00 O ATOM 0 H TYR A 55 -2.251 -7.872 2.140 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.980 -7.388 3.090 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.120 -5.197 2.084 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.834 -5.008 2.399 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.538 -5.576 3.992 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.661 -4.732 4.658 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -1.044 -5.010 6.329 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.169 -4.159 6.993 1.00 0.00 H new ATOM 0 HH TYR A 55 -3.629 -3.971 8.566 1.00 0.00 H new ATOM 795 N ASN A 56 -4.607 -8.569 0.652 1.00 0.00 N ATOM 796 CA ASN A 56 -4.930 -8.947 -0.719 1.00 0.00 C ATOM 797 C ASN A 56 -6.330 -9.548 -0.801 1.00 0.00 C ATOM 798 O ASN A 56 -6.644 -10.291 -1.731 1.00 0.00 O ATOM 799 CB ASN A 56 -3.902 -9.948 -1.250 1.00 0.00 C ATOM 800 CG ASN A 56 -4.227 -11.375 -0.855 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.797 -12.134 -1.640 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.863 -11.749 0.366 1.00 0.00 N ATOM 0 H ASN A 56 -4.485 -9.356 1.289 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.902 -8.047 -1.334 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.857 -9.876 -2.337 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.914 -9.685 -0.872 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.054 -12.698 0.687 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.393 -11.087 0.983 1.00 0.00 H new ATOM 809 N ARG A 57 -7.167 -9.221 0.178 1.00 0.00 N ATOM 810 CA ARG A 57 -8.533 -9.728 0.217 1.00 0.00 C ATOM 811 C ARG A 57 -9.526 -8.598 0.472 1.00 0.00 C ATOM 812 O ARG A 57 -9.172 -7.562 1.036 1.00 0.00 O ATOM 813 CB ARG A 57 -8.672 -10.798 1.301 1.00 0.00 C ATOM 814 CG ARG A 57 -7.725 -11.974 1.122 1.00 0.00 C ATOM 815 CD ARG A 57 -8.477 -13.243 0.754 1.00 0.00 C ATOM 816 NE ARG A 57 -7.594 -14.404 0.692 1.00 0.00 N ATOM 817 CZ ARG A 57 -7.917 -15.543 0.088 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.097 -15.671 -0.503 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.059 -16.555 0.074 1.00 0.00 N ATOM 0 H ARG A 57 -6.923 -8.607 0.955 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.756 -10.172 -0.753 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.492 -10.342 2.275 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.698 -11.166 1.307 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.998 -11.742 0.344 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.165 -12.136 2.043 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.263 -13.424 1.487 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.966 -13.108 -0.211 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.679 -14.337 1.137 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.758 -14.895 -0.495 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.343 -16.546 -0.966 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.150 -16.459 0.527 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.308 -17.429 -0.390 1.00 0.00 H new ATOM 833 N CYS A 58 -10.770 -8.804 0.054 1.00 0.00 N ATOM 834 CA CYS A 58 -11.815 -7.804 0.236 1.00 0.00 C ATOM 835 C CYS A 58 -12.424 -7.901 1.631 1.00 0.00 C ATOM 836 O CYS A 58 -13.332 -7.145 1.977 1.00 0.00 O ATOM 837 CB CYS A 58 -12.906 -7.977 -0.823 1.00 0.00 C ATOM 838 SG CYS A 58 -12.457 -7.334 -2.467 1.00 0.00 S ATOM 0 H CYS A 58 -11.079 -9.656 -0.414 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.363 -6.818 0.124 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.146 -9.037 -0.912 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.811 -7.473 -0.483 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.546 -6.416 -2.340 1.00 0.00 H new ATOM 843 N ASP A 59 -11.917 -8.835 2.428 1.00 0.00 N ATOM 844 CA ASP A 59 -12.410 -9.031 3.786 1.00 0.00 C ATOM 845 C ASP A 59 -11.465 -8.398 4.803 1.00 0.00 C ATOM 846 O ASP A 59 -11.875 -8.045 5.909 1.00 0.00 O ATOM 847 CB ASP A 59 -12.573 -10.523 4.083 1.00 0.00 C ATOM 848 CG ASP A 59 -13.541 -10.785 5.219 1.00 0.00 C ATOM 849 OD1 ASP A 59 -14.692 -10.307 5.141 1.00 0.00 O ATOM 850 OD2 ASP A 59 -13.148 -11.469 6.187 1.00 0.00 O ATOM 0 H ASP A 59 -11.165 -9.468 2.157 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.382 -8.545 3.867 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.924 -11.033 3.186 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.601 -10.949 4.332 1.00 0.00 H new ATOM 855 N ILE A 60 -10.200 -8.260 4.422 1.00 0.00 N ATOM 856 CA ILE A 60 -9.198 -7.670 5.301 1.00 0.00 C ATOM 857 C ILE A 60 -9.479 -6.191 5.540 1.00 0.00 C ATOM 858 O ILE A 60 -9.737 -5.425 4.612 1.00 0.00 O ATOM 859 CB ILE A 60 -7.779 -7.825 4.721 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.442 -9.304 4.527 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.759 -7.158 5.631 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.343 -9.547 3.516 1.00 0.00 C ATOM 0 H ILE A 60 -9.844 -8.549 3.511 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.255 -8.206 6.249 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.745 -7.334 3.748 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.143 -9.729 5.485 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.340 -9.834 4.210 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.762 -7.276 5.208 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.991 -6.097 5.722 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.792 -7.622 6.617 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.158 -10.618 3.430 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.647 -9.153 2.546 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.432 -9.046 3.842 1.00 0.00 H new ATOM 874 N PRO A 61 -9.426 -5.777 6.815 1.00 0.00 N ATOM 875 CA PRO A 61 -9.669 -4.386 7.206 1.00 0.00 C ATOM 876 C PRO A 61 -8.552 -3.452 6.754 1.00 0.00 C ATOM 877 O PRO A 61 -7.473 -3.902 6.370 1.00 0.00 O ATOM 878 CB PRO A 61 -9.725 -4.452 8.735 1.00 0.00 C ATOM 879 CG PRO A 61 -8.919 -5.653 9.092 1.00 0.00 C ATOM 880 CD PRO A 61 -9.123 -6.636 7.972 1.00 0.00 C ATOM 0 HA PRO A 61 -10.575 -3.987 6.749 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.312 -3.550 9.186 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.751 -4.544 9.090 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.865 -5.398 9.200 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.244 -6.073 10.044 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.232 -7.241 7.801 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -9.940 -7.325 8.186 1.00 0.00 H new ATOM 888 N GLU A 62 -8.818 -2.150 6.803 1.00 0.00 N ATOM 889 CA GLU A 62 -7.834 -1.154 6.398 1.00 0.00 C ATOM 890 C GLU A 62 -6.772 -0.967 7.479 1.00 0.00 C ATOM 891 O GLU A 62 -7.042 -1.152 8.665 1.00 0.00 O ATOM 892 CB GLU A 62 -8.519 0.182 6.103 1.00 0.00 C ATOM 893 CG GLU A 62 -9.384 0.160 4.854 1.00 0.00 C ATOM 894 CD GLU A 62 -10.230 1.410 4.709 1.00 0.00 C ATOM 895 OE1 GLU A 62 -11.351 1.435 5.258 1.00 0.00 O ATOM 896 OE2 GLU A 62 -9.770 2.363 4.046 1.00 0.00 O ATOM 0 H GLU A 62 -9.706 -1.761 7.119 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.346 -1.511 5.491 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -9.136 0.461 6.957 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.758 0.955 5.994 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.746 0.054 3.977 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.035 -0.714 4.883 1.00 0.00 H new ATOM 903 N GLU A 63 -5.566 -0.599 7.058 1.00 0.00 N ATOM 904 CA GLU A 63 -4.464 -0.388 7.989 1.00 0.00 C ATOM 905 C GLU A 63 -4.863 0.590 9.091 1.00 0.00 C ATOM 906 O GLU A 63 -5.912 1.231 9.019 1.00 0.00 O ATOM 907 CB GLU A 63 -3.233 0.136 7.248 1.00 0.00 C ATOM 908 CG GLU A 63 -2.261 -0.956 6.835 1.00 0.00 C ATOM 909 CD GLU A 63 -1.427 -1.464 7.995 1.00 0.00 C ATOM 910 OE1 GLU A 63 -1.862 -1.305 9.154 1.00 0.00 O ATOM 911 OE2 GLU A 63 -0.338 -2.021 7.742 1.00 0.00 O ATOM 0 H GLU A 63 -5.328 -0.441 6.079 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.221 -1.347 8.448 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -3.557 0.677 6.359 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -2.713 0.852 7.885 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -2.817 -1.787 6.401 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -1.600 -0.574 6.057 1.00 0.00 H new