USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 343 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 CYS SG : rot -140:sc= 0.364 USER MOD Set 1.2: A 26 CYS SG : rot 160:sc= 0.39 USER MOD Set 1.3: A 47 CYS SG : rot 53:sc= 0.528 USER MOD Set 1.4: A 58 CYS SG : rot -24:sc= 0.644 USER MOD Set 2.1: A 46 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 49 GLN : amide:sc= -1.21 K(o=-1.2,f=-3.6!) USER MOD Set 3.1: A 33 CYS SG : rot 180:sc= -0.0942 USER MOD Set 3.2: A 35 ASN : amide:sc= -0.158 K(o=-0.25,f=0.77) USER MOD Single : A 20 GLN : amide:sc= -0.0406 X(o=-0.041,f=-0.51) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.272 K(o=0.27,f=-2.4!) USER MOD Single : A 28 LYS NZ :NH3+ 167:sc= -0.03 (180deg=-0.3) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0.323 K(o=0.32,f=-2.7!) USER MOD Single : A 50 ASN : amide:sc= -1.12 X(o=-1.1,f=-1.4) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.196 K(o=-0.2,f=-2.3!) USER MOD Single : A 55 TYR OH : rot 180:sc= -0.0265 USER MOD Single : A 56 ASN : amide:sc= -0.532 X(o=-0.53,f=-1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.437 4.149 -3.165 1.00 0.00 N ATOM 193 CA VAL A 17 1.198 4.284 -3.921 1.00 0.00 C ATOM 194 C VAL A 17 0.070 3.487 -3.274 1.00 0.00 C ATOM 195 O VAL A 17 0.290 2.394 -2.752 1.00 0.00 O ATOM 196 CB VAL A 17 1.374 3.814 -5.377 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.300 4.755 -6.133 1.00 0.00 C ATOM 198 CG2 VAL A 17 1.903 2.388 -5.415 1.00 0.00 C ATOM 0 HA VAL A 17 0.940 5.343 -3.918 1.00 0.00 H new ATOM 0 HB VAL A 17 0.400 3.830 -5.867 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.413 4.407 -7.160 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.876 5.759 -6.134 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.276 4.774 -5.647 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.022 2.071 -6.451 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.868 2.344 -4.910 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.199 1.725 -4.911 1.00 0.00 H new ATOM 208 N TRP A 18 -1.136 4.040 -3.314 1.00 0.00 N ATOM 209 CA TRP A 18 -2.299 3.380 -2.732 1.00 0.00 C ATOM 210 C TRP A 18 -3.405 3.212 -3.768 1.00 0.00 C ATOM 211 O TRP A 18 -3.648 4.104 -4.581 1.00 0.00 O ATOM 212 CB TRP A 18 -2.820 4.179 -1.537 1.00 0.00 C ATOM 213 CG TRP A 18 -1.800 4.361 -0.454 1.00 0.00 C ATOM 214 CD1 TRP A 18 -0.739 5.221 -0.463 1.00 0.00 C ATOM 215 CD2 TRP A 18 -1.745 3.665 0.796 1.00 0.00 C ATOM 216 NE1 TRP A 18 -0.027 5.101 0.706 1.00 0.00 N ATOM 217 CE2 TRP A 18 -0.624 4.154 1.496 1.00 0.00 C ATOM 218 CE3 TRP A 18 -2.533 2.678 1.394 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.274 3.688 2.760 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.185 2.216 2.649 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.064 2.721 3.321 1.00 0.00 C ATOM 0 H TRP A 18 -1.335 4.944 -3.743 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.992 2.391 -2.392 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.153 5.158 -1.881 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.692 3.673 -1.123 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.496 5.896 -1.270 1.00 0.00 H new ATOM 0 HE1 TRP A 18 0.810 5.631 0.947 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.399 2.283 0.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.590 4.075 3.280 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.787 1.453 3.120 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -0.818 2.340 4.301 1.00 0.00 H new ATOM 232 N VAL A 19 -4.074 2.064 -3.734 1.00 0.00 N ATOM 233 CA VAL A 19 -5.155 1.780 -4.669 1.00 0.00 C ATOM 234 C VAL A 19 -6.453 1.468 -3.932 1.00 0.00 C ATOM 235 O VAL A 19 -6.472 0.656 -3.008 1.00 0.00 O ATOM 236 CB VAL A 19 -4.804 0.597 -5.591 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.787 1.020 -6.639 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.286 -0.578 -4.775 1.00 0.00 C ATOM 0 H VAL A 19 -3.886 1.315 -3.068 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.291 2.676 -5.275 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.710 0.279 -6.107 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.551 0.171 -7.281 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.201 1.828 -7.243 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.878 1.365 -6.146 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.043 -1.405 -5.442 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.392 -0.276 -4.230 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.052 -0.896 -4.068 1.00 0.00 H new ATOM 248 N GLN A 20 -7.534 2.120 -4.347 1.00 0.00 N ATOM 249 CA GLN A 20 -8.836 1.912 -3.725 1.00 0.00 C ATOM 250 C GLN A 20 -9.621 0.825 -4.454 1.00 0.00 C ATOM 251 O GLN A 20 -9.730 0.841 -5.680 1.00 0.00 O ATOM 252 CB GLN A 20 -9.636 3.216 -3.717 1.00 0.00 C ATOM 253 CG GLN A 20 -10.801 3.209 -2.741 1.00 0.00 C ATOM 254 CD GLN A 20 -11.938 4.110 -3.184 1.00 0.00 C ATOM 255 OE1 GLN A 20 -12.353 4.080 -4.342 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.448 4.916 -2.261 1.00 0.00 N ATOM 0 H GLN A 20 -7.534 2.796 -5.111 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.671 1.589 -2.697 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.968 4.041 -3.467 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.015 3.406 -4.721 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.172 2.190 -2.631 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.450 3.529 -1.760 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.073 4.907 -1.313 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.215 5.544 -2.500 1.00 0.00 H new ATOM 265 N CYS A 21 -10.164 -0.117 -3.691 1.00 0.00 N ATOM 266 CA CYS A 21 -10.938 -1.213 -4.264 1.00 0.00 C ATOM 267 C CYS A 21 -12.028 -0.682 -5.190 1.00 0.00 C ATOM 268 O CYS A 21 -12.475 0.456 -5.052 1.00 0.00 O ATOM 269 CB CYS A 21 -11.564 -2.058 -3.153 1.00 0.00 C ATOM 270 SG CYS A 21 -12.166 -3.686 -3.706 1.00 0.00 S ATOM 0 H CYS A 21 -10.083 -0.144 -2.675 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.261 -1.837 -4.848 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.827 -2.204 -2.363 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.395 -1.505 -2.715 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.295 -3.953 -3.120 1.00 0.00 H new ATOM 275 N SER A 22 -12.452 -1.516 -6.135 1.00 0.00 N ATOM 276 CA SER A 22 -13.487 -1.131 -7.087 1.00 0.00 C ATOM 277 C SER A 22 -14.875 -1.288 -6.473 1.00 0.00 C ATOM 278 O SER A 22 -15.812 -0.578 -6.838 1.00 0.00 O ATOM 279 CB SER A 22 -13.381 -1.975 -8.358 1.00 0.00 C ATOM 280 OG SER A 22 -14.620 -2.023 -9.043 1.00 0.00 O ATOM 0 H SER A 22 -12.094 -2.463 -6.261 1.00 0.00 H new ATOM 0 HA SER A 22 -13.338 -0.082 -7.343 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.616 -1.558 -9.013 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.064 -2.986 -8.102 1.00 0.00 H new ATOM 0 HG SER A 22 -14.525 -2.567 -9.853 1.00 0.00 H new ATOM 286 N PHE A 23 -14.999 -2.224 -5.537 1.00 0.00 N ATOM 287 CA PHE A 23 -16.272 -2.476 -4.872 1.00 0.00 C ATOM 288 C PHE A 23 -16.603 -1.358 -3.889 1.00 0.00 C ATOM 289 O PHE A 23 -15.727 -0.798 -3.228 1.00 0.00 O ATOM 290 CB PHE A 23 -16.232 -3.819 -4.140 1.00 0.00 C ATOM 291 CG PHE A 23 -16.051 -4.996 -5.056 1.00 0.00 C ATOM 292 CD1 PHE A 23 -17.010 -5.303 -6.009 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.924 -5.796 -4.964 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.847 -6.384 -6.853 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.755 -6.879 -5.806 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.719 -7.174 -6.751 1.00 0.00 C ATOM 0 H PHE A 23 -14.233 -2.820 -5.222 1.00 0.00 H new ATOM 0 HA PHE A 23 -17.051 -2.508 -5.634 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.418 -3.804 -3.415 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.157 -3.945 -3.578 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.895 -4.690 -6.092 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.169 -5.571 -4.226 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.601 -6.611 -7.592 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.871 -7.494 -5.725 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.590 -8.021 -7.409 1.00 0.00 H new ATOM 306 N PRO A 24 -17.898 -1.023 -3.788 1.00 0.00 N ATOM 307 CA PRO A 24 -18.375 0.031 -2.888 1.00 0.00 C ATOM 308 C PRO A 24 -18.263 -0.365 -1.420 1.00 0.00 C ATOM 309 O PRO A 24 -17.754 0.396 -0.599 1.00 0.00 O ATOM 310 CB PRO A 24 -19.844 0.199 -3.286 1.00 0.00 C ATOM 311 CG PRO A 24 -20.230 -1.116 -3.871 1.00 0.00 C ATOM 312 CD PRO A 24 -18.996 -1.648 -4.545 1.00 0.00 C ATOM 0 HA PRO A 24 -17.786 0.944 -2.981 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.462 0.445 -2.423 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -19.969 1.006 -4.008 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.578 -1.800 -3.097 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.046 -1.001 -4.585 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.949 -2.736 -4.497 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.964 -1.374 -5.600 1.00 0.00 H new ATOM 320 N ASN A 25 -18.741 -1.563 -1.097 1.00 0.00 N ATOM 321 CA ASN A 25 -18.694 -2.060 0.273 1.00 0.00 C ATOM 322 C ASN A 25 -17.263 -2.063 0.802 1.00 0.00 C ATOM 323 O ASN A 25 -17.036 -2.004 2.011 1.00 0.00 O ATOM 324 CB ASN A 25 -19.280 -3.472 0.346 1.00 0.00 C ATOM 325 CG ASN A 25 -18.729 -4.382 -0.734 1.00 0.00 C ATOM 326 OD1 ASN A 25 -19.099 -4.271 -1.904 1.00 0.00 O ATOM 327 ND2 ASN A 25 -17.841 -5.290 -0.347 1.00 0.00 N ATOM 0 H ASN A 25 -19.165 -2.207 -1.765 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.291 -1.394 0.895 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -19.065 -3.902 1.324 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -20.365 -3.418 0.253 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -17.437 -5.931 -1.030 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -17.563 -5.346 0.633 1.00 0.00 H new ATOM 334 N CYS A 26 -16.301 -2.133 -0.112 1.00 0.00 N ATOM 335 CA CYS A 26 -14.891 -2.144 0.260 1.00 0.00 C ATOM 336 C CYS A 26 -14.355 -0.723 0.402 1.00 0.00 C ATOM 337 O CYS A 26 -14.165 -0.227 1.512 1.00 0.00 O ATOM 338 CB CYS A 26 -14.073 -2.909 -0.782 1.00 0.00 C ATOM 339 SG CYS A 26 -13.490 -4.541 -0.220 1.00 0.00 S ATOM 0 H CYS A 26 -16.472 -2.183 -1.116 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.799 -2.646 1.223 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.679 -3.041 -1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.211 -2.305 -1.066 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.196 -5.276 -1.251 1.00 0.00 H new ATOM 344 N GLY A 27 -14.113 -0.072 -0.732 1.00 0.00 N ATOM 345 CA GLY A 27 -13.601 1.286 -0.713 1.00 0.00 C ATOM 346 C GLY A 27 -12.372 1.430 0.162 1.00 0.00 C ATOM 347 O GLY A 27 -12.109 2.503 0.705 1.00 0.00 O ATOM 0 H GLY A 27 -14.262 -0.461 -1.663 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.357 1.593 -1.730 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.379 1.960 -0.354 1.00 0.00 H new ATOM 351 N LYS A 28 -11.617 0.346 0.302 1.00 0.00 N ATOM 352 CA LYS A 28 -10.408 0.355 1.118 1.00 0.00 C ATOM 353 C LYS A 28 -9.176 0.629 0.263 1.00 0.00 C ATOM 354 O LYS A 28 -9.108 0.214 -0.895 1.00 0.00 O ATOM 355 CB LYS A 28 -10.250 -0.982 1.846 1.00 0.00 C ATOM 356 CG LYS A 28 -11.414 -1.317 2.763 1.00 0.00 C ATOM 357 CD LYS A 28 -11.175 -2.616 3.515 1.00 0.00 C ATOM 358 CE LYS A 28 -12.310 -2.917 4.481 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.632 -2.934 3.796 1.00 0.00 N ATOM 0 H LYS A 28 -11.821 -0.551 -0.139 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.502 1.154 1.854 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.139 -1.777 1.108 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.331 -0.961 2.432 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.563 -0.505 3.475 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.329 -1.398 2.176 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.074 -3.436 2.804 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.236 -2.552 4.064 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.135 -3.882 4.957 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.321 -2.168 5.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.345 -3.353 4.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.911 -1.961 3.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.565 -3.500 2.926 1.00 0.00 H new ATOM 373 N TRP A 29 -8.205 1.328 0.839 1.00 0.00 N ATOM 374 CA TRP A 29 -6.974 1.656 0.129 1.00 0.00 C ATOM 375 C TRP A 29 -5.878 0.643 0.442 1.00 0.00 C ATOM 376 O TRP A 29 -5.275 0.680 1.514 1.00 0.00 O ATOM 377 CB TRP A 29 -6.506 3.063 0.501 1.00 0.00 C ATOM 378 CG TRP A 29 -7.341 4.148 -0.110 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.394 4.796 0.470 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.194 4.708 -1.419 1.00 0.00 C ATOM 381 NE1 TRP A 29 -8.910 5.726 -0.400 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.191 5.693 -1.565 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.316 4.477 -2.481 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.333 6.441 -2.731 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.458 5.220 -3.638 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.459 6.193 -3.755 1.00 0.00 C ATOM 0 H TRP A 29 -8.246 1.679 1.796 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.181 1.620 -0.941 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.523 3.169 1.586 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.471 3.189 0.184 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.766 4.606 1.466 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.701 6.341 -0.209 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.540 3.731 -2.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.105 7.190 -2.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.786 5.047 -4.466 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.543 6.759 -4.671 1.00 0.00 H new ATOM 397 N ARG A 30 -5.626 -0.261 -0.500 1.00 0.00 N ATOM 398 CA ARG A 30 -4.604 -1.284 -0.322 1.00 0.00 C ATOM 399 C ARG A 30 -3.220 -0.733 -0.652 1.00 0.00 C ATOM 400 O ARG A 30 -3.019 -0.119 -1.700 1.00 0.00 O ATOM 401 CB ARG A 30 -4.906 -2.496 -1.206 1.00 0.00 C ATOM 402 CG ARG A 30 -6.287 -3.088 -0.977 1.00 0.00 C ATOM 403 CD ARG A 30 -6.341 -3.894 0.311 1.00 0.00 C ATOM 404 NE ARG A 30 -6.870 -3.111 1.425 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.386 -3.651 2.523 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.440 -4.969 2.654 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.847 -2.872 3.493 1.00 0.00 N ATOM 0 H ARG A 30 -6.116 -0.305 -1.394 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.613 -1.593 0.723 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.814 -2.204 -2.252 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.155 -3.265 -1.023 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.025 -2.287 -0.938 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.554 -3.727 -1.819 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.963 -4.776 0.161 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.340 -4.248 0.559 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.841 -2.094 1.356 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.085 -5.570 1.911 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.837 -5.382 3.498 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.805 -1.858 3.396 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.243 -3.288 4.336 1.00 0.00 H new ATOM 421 N ARG A 31 -2.269 -0.955 0.250 1.00 0.00 N ATOM 422 CA ARG A 31 -0.905 -0.479 0.055 1.00 0.00 C ATOM 423 C ARG A 31 -0.193 -1.294 -1.021 1.00 0.00 C ATOM 424 O ARG A 31 -0.091 -2.518 -0.923 1.00 0.00 O ATOM 425 CB ARG A 31 -0.124 -0.556 1.368 1.00 0.00 C ATOM 426 CG ARG A 31 0.914 0.544 1.525 1.00 0.00 C ATOM 427 CD ARG A 31 2.016 0.422 0.485 1.00 0.00 C ATOM 428 NE ARG A 31 2.525 -0.943 0.384 1.00 0.00 N ATOM 429 CZ ARG A 31 3.266 -1.522 1.323 1.00 0.00 C ATOM 430 NH1 ARG A 31 3.582 -0.858 2.426 1.00 0.00 N ATOM 431 NH2 ARG A 31 3.691 -2.768 1.159 1.00 0.00 N ATOM 0 H ARG A 31 -2.418 -1.461 1.123 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.952 0.560 -0.272 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.825 -0.504 2.201 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.373 -1.524 1.429 1.00 0.00 H new ATOM 0 HG2 ARG A 31 0.431 1.517 1.433 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.348 0.497 2.524 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.635 0.739 -0.486 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.833 1.096 0.742 1.00 0.00 H new ATOM 0 HE ARG A 31 2.300 -1.481 -0.453 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.256 0.100 2.556 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.151 -1.305 3.145 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.449 -3.282 0.312 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.260 -3.212 1.880 1.00 0.00 H new ATOM 445 N LEU A 32 0.298 -0.608 -2.047 1.00 0.00 N ATOM 446 CA LEU A 32 1.001 -1.267 -3.142 1.00 0.00 C ATOM 447 C LEU A 32 2.495 -0.964 -3.091 1.00 0.00 C ATOM 448 O LEU A 32 2.957 -0.215 -2.231 1.00 0.00 O ATOM 449 CB LEU A 32 0.423 -0.820 -4.487 1.00 0.00 C ATOM 450 CG LEU A 32 -0.829 -1.559 -4.958 1.00 0.00 C ATOM 451 CD1 LEU A 32 -1.323 -0.985 -6.277 1.00 0.00 C ATOM 452 CD2 LEU A 32 -0.550 -3.049 -5.095 1.00 0.00 C ATOM 0 H LEU A 32 0.222 0.405 -2.144 1.00 0.00 H new ATOM 0 HA LEU A 32 0.864 -2.343 -3.034 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.191 0.243 -4.425 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.195 -0.934 -5.248 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.610 -1.423 -4.210 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.215 -1.524 -6.597 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.563 0.070 -6.147 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.545 -1.090 -7.033 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.453 -3.559 -5.431 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.247 -3.205 -5.822 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.244 -3.452 -4.130 1.00 0.00 H new ATOM 464 N CYS A 33 3.243 -1.550 -4.019 1.00 0.00 N ATOM 465 CA CYS A 33 4.686 -1.342 -4.081 1.00 0.00 C ATOM 466 C CYS A 33 5.044 -0.344 -5.178 1.00 0.00 C ATOM 467 O CYS A 33 4.280 -0.141 -6.121 1.00 0.00 O ATOM 468 CB CYS A 33 5.403 -2.669 -4.328 1.00 0.00 C ATOM 469 SG CYS A 33 7.087 -2.731 -3.673 1.00 0.00 S ATOM 0 H CYS A 33 2.875 -2.172 -4.738 1.00 0.00 H new ATOM 0 HA CYS A 33 5.012 -0.935 -3.124 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.820 -3.474 -3.879 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.435 -2.858 -5.401 1.00 0.00 H new ATOM 0 HG CYS A 33 7.610 -3.893 -3.929 1.00 0.00 H new ATOM 475 N GLY A 34 6.213 0.277 -5.047 1.00 0.00 N ATOM 476 CA GLY A 34 6.651 1.248 -6.033 1.00 0.00 C ATOM 477 C GLY A 34 6.700 0.670 -7.433 1.00 0.00 C ATOM 478 O GLY A 34 6.575 1.398 -8.417 1.00 0.00 O ATOM 0 H GLY A 34 6.864 0.125 -4.276 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.976 2.104 -6.020 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.640 1.617 -5.761 1.00 0.00 H new ATOM 482 N ASN A 35 6.884 -0.643 -7.524 1.00 0.00 N ATOM 483 CA ASN A 35 6.951 -1.318 -8.815 1.00 0.00 C ATOM 484 C ASN A 35 5.636 -1.173 -9.574 1.00 0.00 C ATOM 485 O ASN A 35 5.608 -1.229 -10.804 1.00 0.00 O ATOM 486 CB ASN A 35 7.280 -2.800 -8.623 1.00 0.00 C ATOM 487 CG ASN A 35 8.534 -3.011 -7.795 1.00 0.00 C ATOM 488 OD1 ASN A 35 9.645 -2.745 -8.253 1.00 0.00 O ATOM 489 ND2 ASN A 35 8.359 -3.492 -6.570 1.00 0.00 N ATOM 0 H ASN A 35 6.989 -1.261 -6.719 1.00 0.00 H new ATOM 0 HA ASN A 35 7.742 -0.849 -9.401 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.440 -3.296 -8.138 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.408 -3.270 -9.598 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.165 -3.655 -5.966 1.00 0.00 H new ATOM 0 HD22 ASN A 35 7.419 -3.698 -6.232 1.00 0.00 H new ATOM 496 N ILE A 36 4.549 -0.984 -8.833 1.00 0.00 N ATOM 497 CA ILE A 36 3.231 -0.829 -9.437 1.00 0.00 C ATOM 498 C ILE A 36 2.856 0.644 -9.565 1.00 0.00 C ATOM 499 O ILE A 36 3.213 1.462 -8.717 1.00 0.00 O ATOM 500 CB ILE A 36 2.148 -1.554 -8.616 1.00 0.00 C ATOM 501 CG1 ILE A 36 2.502 -3.033 -8.457 1.00 0.00 C ATOM 502 CG2 ILE A 36 0.788 -1.398 -9.281 1.00 0.00 C ATOM 503 CD1 ILE A 36 3.275 -3.337 -7.192 1.00 0.00 C ATOM 0 H ILE A 36 4.555 -0.935 -7.814 1.00 0.00 H new ATOM 0 HA ILE A 36 3.283 -1.276 -10.430 1.00 0.00 H new ATOM 0 HB ILE A 36 2.101 -1.103 -7.625 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.584 -3.621 -8.462 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.090 -3.352 -9.318 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.032 -1.915 -8.690 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.535 -0.340 -9.348 1.00 0.00 H new ATOM 0 HG23 ILE A 36 0.821 -1.827 -10.283 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.492 -4.404 -7.146 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.210 -2.777 -7.193 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.681 -3.049 -6.325 1.00 0.00 H new ATOM 515 N ASP A 37 2.132 0.973 -10.629 1.00 0.00 N ATOM 516 CA ASP A 37 1.705 2.347 -10.867 1.00 0.00 C ATOM 517 C ASP A 37 0.225 2.400 -11.231 1.00 0.00 C ATOM 518 O ASP A 37 -0.331 1.467 -11.811 1.00 0.00 O ATOM 519 CB ASP A 37 2.540 2.977 -11.983 1.00 0.00 C ATOM 520 CG ASP A 37 3.302 4.202 -11.515 1.00 0.00 C ATOM 521 OD1 ASP A 37 2.718 5.305 -11.532 1.00 0.00 O ATOM 522 OD2 ASP A 37 4.482 4.057 -11.133 1.00 0.00 O ATOM 0 H ASP A 37 1.829 0.308 -11.340 1.00 0.00 H new ATOM 0 HA ASP A 37 1.855 2.913 -9.948 1.00 0.00 H new ATOM 0 HB2 ASP A 37 3.245 2.239 -12.366 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.886 3.253 -12.810 1.00 0.00 H new ATOM 527 N PRO A 38 -0.431 3.518 -10.884 1.00 0.00 N ATOM 528 CA PRO A 38 -1.856 3.719 -11.163 1.00 0.00 C ATOM 529 C PRO A 38 -2.134 3.902 -12.651 1.00 0.00 C ATOM 530 O PRO A 38 -3.257 3.698 -13.112 1.00 0.00 O ATOM 531 CB PRO A 38 -2.190 5.001 -10.395 1.00 0.00 C ATOM 532 CG PRO A 38 -0.895 5.729 -10.292 1.00 0.00 C ATOM 533 CD PRO A 38 0.169 4.671 -10.191 1.00 0.00 C ATOM 0 HA PRO A 38 -2.456 2.859 -10.865 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -2.937 5.595 -10.922 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.598 4.777 -9.409 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -0.733 6.363 -11.164 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -0.882 6.380 -9.418 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.097 4.988 -10.667 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.406 4.437 -9.153 1.00 0.00 H new ATOM 541 N SER A 39 -1.105 4.287 -13.398 1.00 0.00 N ATOM 542 CA SER A 39 -1.240 4.501 -14.835 1.00 0.00 C ATOM 543 C SER A 39 -1.310 3.170 -15.577 1.00 0.00 C ATOM 544 O SER A 39 -1.915 3.073 -16.645 1.00 0.00 O ATOM 545 CB SER A 39 -0.067 5.330 -15.361 1.00 0.00 C ATOM 546 OG SER A 39 -0.323 6.717 -15.228 1.00 0.00 O ATOM 0 H SER A 39 -0.168 4.457 -13.033 1.00 0.00 H new ATOM 0 HA SER A 39 -2.168 5.045 -15.011 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.840 5.070 -14.815 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.112 5.089 -16.409 1.00 0.00 H new ATOM 0 HG SER A 39 0.442 7.225 -15.570 1.00 0.00 H new ATOM 552 N VAL A 40 -0.687 2.145 -15.004 1.00 0.00 N ATOM 553 CA VAL A 40 -0.679 0.819 -15.609 1.00 0.00 C ATOM 554 C VAL A 40 -1.569 -0.145 -14.833 1.00 0.00 C ATOM 555 O VAL A 40 -1.254 -1.328 -14.701 1.00 0.00 O ATOM 556 CB VAL A 40 0.748 0.242 -15.677 1.00 0.00 C ATOM 557 CG1 VAL A 40 1.630 1.101 -16.570 1.00 0.00 C ATOM 558 CG2 VAL A 40 1.342 0.125 -14.282 1.00 0.00 C ATOM 0 H VAL A 40 -0.181 2.208 -14.121 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.067 0.931 -16.622 1.00 0.00 H new ATOM 0 HB VAL A 40 0.697 -0.757 -16.111 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.634 0.678 -16.606 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.212 1.128 -17.576 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.677 2.113 -16.169 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.350 -0.284 -14.349 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.381 1.111 -13.819 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.722 -0.536 -13.677 1.00 0.00 H new ATOM 568 N LEU A 41 -2.682 0.368 -14.322 1.00 0.00 N ATOM 569 CA LEU A 41 -3.620 -0.447 -13.559 1.00 0.00 C ATOM 570 C LEU A 41 -4.998 -0.449 -14.213 1.00 0.00 C ATOM 571 O LEU A 41 -5.377 0.484 -14.922 1.00 0.00 O ATOM 572 CB LEU A 41 -3.725 0.070 -12.123 1.00 0.00 C ATOM 573 CG LEU A 41 -2.660 -0.434 -11.148 1.00 0.00 C ATOM 574 CD1 LEU A 41 -2.598 0.457 -9.918 1.00 0.00 C ATOM 575 CD2 LEU A 41 -2.941 -1.876 -10.751 1.00 0.00 C ATOM 0 H LEU A 41 -2.957 1.345 -14.422 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.244 -1.470 -13.544 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.681 1.159 -12.146 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.705 -0.202 -11.731 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.691 -0.397 -11.647 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.835 0.083 -9.236 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.349 1.475 -10.218 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.566 0.453 -9.417 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.173 -2.218 -10.057 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.918 -1.938 -10.271 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.933 -2.506 -11.640 1.00 0.00 H new ATOM 587 N PRO A 42 -5.768 -1.520 -13.969 1.00 0.00 N ATOM 588 CA PRO A 42 -7.117 -1.667 -14.522 1.00 0.00 C ATOM 589 C PRO A 42 -8.109 -0.690 -13.901 1.00 0.00 C ATOM 590 O PRO A 42 -7.758 0.081 -13.008 1.00 0.00 O ATOM 591 CB PRO A 42 -7.491 -3.108 -14.166 1.00 0.00 C ATOM 592 CG PRO A 42 -6.668 -3.427 -12.966 1.00 0.00 C ATOM 593 CD PRO A 42 -5.381 -2.669 -13.133 1.00 0.00 C ATOM 0 HA PRO A 42 -7.144 -1.457 -15.591 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.556 -3.199 -13.952 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -7.272 -3.789 -14.989 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -7.180 -3.129 -12.051 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.483 -4.499 -12.893 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.976 -2.349 -12.173 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.616 -3.277 -13.615 1.00 0.00 H new ATOM 601 N ASP A 43 -9.349 -0.729 -14.377 1.00 0.00 N ATOM 602 CA ASP A 43 -10.392 0.152 -13.867 1.00 0.00 C ATOM 603 C ASP A 43 -11.228 -0.554 -12.804 1.00 0.00 C ATOM 604 O ASP A 43 -11.813 0.088 -11.933 1.00 0.00 O ATOM 605 CB ASP A 43 -11.292 0.628 -15.009 1.00 0.00 C ATOM 606 CG ASP A 43 -10.802 1.919 -15.633 1.00 0.00 C ATOM 607 OD1 ASP A 43 -10.813 2.956 -14.937 1.00 0.00 O ATOM 608 OD2 ASP A 43 -10.408 1.894 -16.818 1.00 0.00 O ATOM 0 H ASP A 43 -9.656 -1.362 -15.116 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.911 1.017 -13.410 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.342 -0.146 -15.775 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.305 0.771 -14.634 1.00 0.00 H new ATOM 613 N ASN A 44 -11.280 -1.879 -12.884 1.00 0.00 N ATOM 614 CA ASN A 44 -12.046 -2.673 -11.930 1.00 0.00 C ATOM 615 C ASN A 44 -11.122 -3.371 -10.937 1.00 0.00 C ATOM 616 O ASN A 44 -11.374 -4.505 -10.530 1.00 0.00 O ATOM 617 CB ASN A 44 -12.899 -3.709 -12.665 1.00 0.00 C ATOM 618 CG ASN A 44 -12.073 -4.595 -13.578 1.00 0.00 C ATOM 619 OD1 ASN A 44 -11.454 -4.119 -14.530 1.00 0.00 O ATOM 620 ND2 ASN A 44 -12.060 -5.892 -13.290 1.00 0.00 N ATOM 0 H ASN A 44 -10.801 -2.426 -13.599 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.701 -1.999 -11.378 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -13.421 -4.329 -11.936 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -13.662 -3.197 -13.252 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -11.522 -6.537 -13.868 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -12.588 -6.242 -12.491 1.00 0.00 H new ATOM 627 N TRP A 45 -10.053 -2.685 -10.550 1.00 0.00 N ATOM 628 CA TRP A 45 -9.091 -3.239 -9.604 1.00 0.00 C ATOM 629 C TRP A 45 -9.743 -3.492 -8.250 1.00 0.00 C ATOM 630 O TRP A 45 -10.638 -2.755 -7.834 1.00 0.00 O ATOM 631 CB TRP A 45 -7.901 -2.291 -9.442 1.00 0.00 C ATOM 632 CG TRP A 45 -6.779 -2.878 -8.639 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.648 -3.472 -9.123 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.682 -2.930 -7.212 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.854 -3.889 -8.082 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.466 -3.568 -6.900 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.503 -2.498 -6.167 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -5.054 -3.783 -5.587 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.094 -2.713 -4.865 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.878 -3.350 -4.584 1.00 0.00 C ATOM 0 H TRP A 45 -9.830 -1.745 -10.876 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.737 -4.191 -9.999 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.527 -2.016 -10.428 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.240 -1.373 -8.962 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.413 -3.596 -10.170 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.955 -4.361 -8.175 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.441 -2.005 -6.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.117 -4.274 -5.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.722 -2.385 -4.050 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.585 -3.502 -3.556 1.00 0.00 H new ATOM 651 N SER A 46 -9.290 -4.537 -7.565 1.00 0.00 N ATOM 652 CA SER A 46 -9.833 -4.888 -6.258 1.00 0.00 C ATOM 653 C SER A 46 -8.727 -5.362 -5.320 1.00 0.00 C ATOM 654 O SER A 46 -7.566 -5.470 -5.714 1.00 0.00 O ATOM 655 CB SER A 46 -10.897 -5.978 -6.401 1.00 0.00 C ATOM 656 OG SER A 46 -10.491 -6.970 -7.328 1.00 0.00 O ATOM 0 H SER A 46 -8.548 -5.155 -7.893 1.00 0.00 H new ATOM 0 HA SER A 46 -10.291 -3.996 -5.831 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.084 -6.438 -5.430 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.836 -5.533 -6.729 1.00 0.00 H new ATOM 0 HG SER A 46 -11.188 -7.655 -7.400 1.00 0.00 H new ATOM 662 N CYS A 47 -9.097 -5.643 -4.074 1.00 0.00 N ATOM 663 CA CYS A 47 -8.138 -6.104 -3.078 1.00 0.00 C ATOM 664 C CYS A 47 -7.472 -7.402 -3.524 1.00 0.00 C ATOM 665 O CYS A 47 -6.319 -7.670 -3.183 1.00 0.00 O ATOM 666 CB CYS A 47 -8.832 -6.311 -1.730 1.00 0.00 C ATOM 667 SG CYS A 47 -9.790 -4.871 -1.158 1.00 0.00 S ATOM 0 H CYS A 47 -10.054 -5.559 -3.731 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.368 -5.340 -2.970 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.498 -7.171 -1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.080 -6.555 -0.980 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.609 -4.495 -2.095 1.00 0.00 H new ATOM 672 N ASP A 48 -8.204 -8.205 -4.288 1.00 0.00 N ATOM 673 CA ASP A 48 -7.685 -9.474 -4.782 1.00 0.00 C ATOM 674 C ASP A 48 -6.516 -9.249 -5.736 1.00 0.00 C ATOM 675 O ASP A 48 -5.741 -10.165 -6.011 1.00 0.00 O ATOM 676 CB ASP A 48 -8.790 -10.262 -5.488 1.00 0.00 C ATOM 677 CG ASP A 48 -8.260 -11.490 -6.202 1.00 0.00 C ATOM 678 OD1 ASP A 48 -8.146 -12.550 -5.554 1.00 0.00 O ATOM 679 OD2 ASP A 48 -7.958 -11.389 -7.410 1.00 0.00 O ATOM 0 H ASP A 48 -9.160 -7.999 -4.579 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.328 -10.049 -3.927 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.539 -10.566 -4.757 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.291 -9.615 -6.208 1.00 0.00 H new ATOM 684 N GLN A 49 -6.396 -8.024 -6.238 1.00 0.00 N ATOM 685 CA GLN A 49 -5.322 -7.679 -7.162 1.00 0.00 C ATOM 686 C GLN A 49 -4.181 -6.976 -6.434 1.00 0.00 C ATOM 687 O GLN A 49 -3.426 -6.213 -7.034 1.00 0.00 O ATOM 688 CB GLN A 49 -5.854 -6.785 -8.284 1.00 0.00 C ATOM 689 CG GLN A 49 -6.733 -7.520 -9.283 1.00 0.00 C ATOM 690 CD GLN A 49 -7.382 -6.588 -10.287 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.698 -5.854 -11.002 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.708 -6.611 -10.346 1.00 0.00 N ATOM 0 H GLN A 49 -7.029 -7.254 -6.020 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.938 -8.603 -7.594 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.424 -5.966 -7.845 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -5.011 -6.340 -8.813 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.133 -8.259 -9.814 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.509 -8.066 -8.746 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.235 -7.235 -9.735 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.200 -6.005 -11.002 1.00 0.00 H new ATOM 701 N ASN A 50 -4.063 -7.240 -5.137 1.00 0.00 N ATOM 702 CA ASN A 50 -3.014 -6.632 -4.326 1.00 0.00 C ATOM 703 C ASN A 50 -1.775 -7.521 -4.284 1.00 0.00 C ATOM 704 O ASN A 50 -1.864 -8.739 -4.441 1.00 0.00 O ATOM 705 CB ASN A 50 -3.521 -6.379 -2.905 1.00 0.00 C ATOM 706 CG ASN A 50 -2.838 -5.194 -2.250 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.756 -4.112 -2.830 1.00 0.00 O ATOM 708 ND2 ASN A 50 -2.342 -5.396 -1.034 1.00 0.00 N ATOM 0 H ASN A 50 -4.680 -7.870 -4.625 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.742 -5.680 -4.783 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.597 -6.206 -2.931 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.356 -7.270 -2.299 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.870 -4.637 -0.543 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.433 -6.310 -0.591 1.00 0.00 H new ATOM 715 N THR A 51 -0.617 -6.903 -4.071 1.00 0.00 N ATOM 716 CA THR A 51 0.641 -7.637 -4.009 1.00 0.00 C ATOM 717 C THR A 51 0.970 -8.045 -2.577 1.00 0.00 C ATOM 718 O THR A 51 1.732 -8.984 -2.349 1.00 0.00 O ATOM 719 CB THR A 51 1.806 -6.802 -4.573 1.00 0.00 C ATOM 720 OG1 THR A 51 1.921 -5.570 -3.853 1.00 0.00 O ATOM 721 CG2 THR A 51 1.598 -6.514 -6.052 1.00 0.00 C ATOM 0 H THR A 51 -0.525 -5.896 -3.939 1.00 0.00 H new ATOM 0 HA THR A 51 0.515 -8.532 -4.619 1.00 0.00 H new ATOM 0 HB THR A 51 2.725 -7.376 -4.456 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.665 -5.047 -4.217 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.433 -5.923 -6.429 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.542 -7.454 -6.601 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.670 -5.958 -6.187 1.00 0.00 H new ATOM 729 N ASP A 52 0.390 -7.333 -1.617 1.00 0.00 N ATOM 730 CA ASP A 52 0.621 -7.623 -0.206 1.00 0.00 C ATOM 731 C ASP A 52 -0.397 -8.634 0.314 1.00 0.00 C ATOM 732 O ASP A 52 -1.575 -8.316 0.477 1.00 0.00 O ATOM 733 CB ASP A 52 0.548 -6.337 0.619 1.00 0.00 C ATOM 734 CG ASP A 52 1.088 -6.520 2.024 1.00 0.00 C ATOM 735 OD1 ASP A 52 1.779 -7.531 2.268 1.00 0.00 O ATOM 736 OD2 ASP A 52 0.819 -5.651 2.879 1.00 0.00 O ATOM 0 H ASP A 52 -0.243 -6.552 -1.789 1.00 0.00 H new ATOM 0 HA ASP A 52 1.618 -8.053 -0.107 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.113 -5.553 0.115 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.487 -6.001 0.672 1.00 0.00 H new ATOM 741 N VAL A 53 0.066 -9.853 0.572 1.00 0.00 N ATOM 742 CA VAL A 53 -0.803 -10.910 1.074 1.00 0.00 C ATOM 743 C VAL A 53 -1.520 -10.474 2.347 1.00 0.00 C ATOM 744 O VAL A 53 -2.600 -10.972 2.663 1.00 0.00 O ATOM 745 CB VAL A 53 -0.010 -12.199 1.361 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.671 -12.700 0.096 1.00 0.00 C ATOM 747 CG2 VAL A 53 1.008 -11.964 2.466 1.00 0.00 C ATOM 0 H VAL A 53 1.038 -10.133 0.442 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.540 -11.110 0.296 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.707 -12.966 1.698 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.226 -13.611 0.318 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -0.082 -12.910 -0.664 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.357 -11.938 -0.274 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.559 -12.885 2.655 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.703 -11.182 2.160 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.493 -11.656 3.376 1.00 0.00 H new ATOM 757 N GLN A 54 -0.912 -9.541 3.072 1.00 0.00 N ATOM 758 CA GLN A 54 -1.493 -9.039 4.311 1.00 0.00 C ATOM 759 C GLN A 54 -2.786 -8.278 4.037 1.00 0.00 C ATOM 760 O GLN A 54 -3.638 -8.144 4.916 1.00 0.00 O ATOM 761 CB GLN A 54 -0.498 -8.131 5.035 1.00 0.00 C ATOM 762 CG GLN A 54 0.871 -8.763 5.232 1.00 0.00 C ATOM 763 CD GLN A 54 1.551 -8.298 6.504 1.00 0.00 C ATOM 764 OE1 GLN A 54 0.990 -7.515 7.272 1.00 0.00 O ATOM 765 NE2 GLN A 54 2.768 -8.778 6.735 1.00 0.00 N ATOM 0 H GLN A 54 -0.018 -9.118 2.823 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.723 -9.894 4.947 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.384 -7.207 4.469 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.907 -7.860 6.008 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.766 -9.848 5.256 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.504 -8.523 4.378 1.00 0.00 H new ATOM 0 HE21 GLN A 54 3.196 -9.425 6.072 1.00 0.00 H new ATOM 0 HE22 GLN A 54 3.275 -8.500 7.575 1.00 0.00 H new ATOM 774 N TYR A 55 -2.926 -7.782 2.812 1.00 0.00 N ATOM 775 CA TYR A 55 -4.114 -7.032 2.423 1.00 0.00 C ATOM 776 C TYR A 55 -4.474 -7.301 0.965 1.00 0.00 C ATOM 777 O TYR A 55 -4.628 -6.374 0.171 1.00 0.00 O ATOM 778 CB TYR A 55 -3.891 -5.534 2.637 1.00 0.00 C ATOM 779 CG TYR A 55 -3.543 -5.172 4.063 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.235 -5.266 4.525 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.520 -4.736 4.948 1.00 0.00 C ATOM 782 CE1 TYR A 55 -1.913 -4.936 5.827 1.00 0.00 C ATOM 783 CE2 TYR A 55 -4.207 -4.403 6.252 1.00 0.00 C ATOM 784 CZ TYR A 55 -2.902 -4.505 6.686 1.00 0.00 C ATOM 785 OH TYR A 55 -2.585 -4.175 7.984 1.00 0.00 O ATOM 0 H TYR A 55 -2.232 -7.886 2.072 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.942 -7.362 3.050 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.090 -5.197 1.979 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.792 -4.995 2.344 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.458 -5.603 3.855 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.543 -4.656 4.611 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.892 -5.015 6.170 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.979 -4.065 6.927 1.00 0.00 H new ATOM 0 HH TYR A 55 -3.395 -3.890 8.456 1.00 0.00 H new ATOM 795 N ASN A 56 -4.608 -8.578 0.621 1.00 0.00 N ATOM 796 CA ASN A 56 -4.950 -8.970 -0.742 1.00 0.00 C ATOM 797 C ASN A 56 -6.355 -9.562 -0.801 1.00 0.00 C ATOM 798 O ASN A 56 -6.686 -10.312 -1.719 1.00 0.00 O ATOM 799 CB ASN A 56 -3.935 -9.985 -1.272 1.00 0.00 C ATOM 800 CG ASN A 56 -4.264 -11.405 -0.854 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.837 -12.174 -1.626 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.901 -11.759 0.373 1.00 0.00 N ATOM 0 H ASN A 56 -4.485 -9.358 1.266 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.924 -8.078 -1.368 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.903 -9.928 -2.360 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.941 -9.724 -0.909 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.095 -12.702 0.710 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.428 -11.088 0.978 1.00 0.00 H new ATOM 809 N ARG A 57 -7.177 -9.218 0.185 1.00 0.00 N ATOM 810 CA ARG A 57 -8.547 -9.716 0.246 1.00 0.00 C ATOM 811 C ARG A 57 -9.526 -8.579 0.525 1.00 0.00 C ATOM 812 O ARG A 57 -9.160 -7.560 1.111 1.00 0.00 O ATOM 813 CB ARG A 57 -8.674 -10.790 1.328 1.00 0.00 C ATOM 814 CG ARG A 57 -7.738 -11.970 1.127 1.00 0.00 C ATOM 815 CD ARG A 57 -8.507 -13.244 0.812 1.00 0.00 C ATOM 816 NE ARG A 57 -7.634 -14.414 0.769 1.00 0.00 N ATOM 817 CZ ARG A 57 -7.978 -15.567 0.207 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.170 -15.704 -0.357 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.129 -16.587 0.209 1.00 0.00 N ATOM 0 H ARG A 57 -6.919 -8.597 0.952 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.792 -10.154 -0.722 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.474 -10.340 2.300 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.702 -11.152 1.350 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.045 -11.752 0.314 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.139 -12.118 2.026 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.280 -13.396 1.565 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -9.013 -13.134 -0.147 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.710 -14.342 1.194 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.826 -14.923 -0.360 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.431 -16.591 -0.788 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.211 -16.486 0.642 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.394 -17.472 -0.223 1.00 0.00 H new ATOM 833 N CYS A 58 -10.772 -8.761 0.100 1.00 0.00 N ATOM 834 CA CYS A 58 -11.804 -7.752 0.303 1.00 0.00 C ATOM 835 C CYS A 58 -12.390 -7.847 1.709 1.00 0.00 C ATOM 836 O CYS A 58 -13.263 -7.064 2.083 1.00 0.00 O ATOM 837 CB CYS A 58 -12.915 -7.914 -0.737 1.00 0.00 C ATOM 838 SG CYS A 58 -12.479 -7.295 -2.394 1.00 0.00 S ATOM 0 H CYS A 58 -11.091 -9.598 -0.387 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.345 -6.770 0.186 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.176 -8.970 -0.812 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.804 -7.390 -0.387 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.538 -6.404 -2.291 1.00 0.00 H new ATOM 843 N ASP A 59 -11.903 -8.811 2.482 1.00 0.00 N ATOM 844 CA ASP A 59 -12.376 -9.009 3.847 1.00 0.00 C ATOM 845 C ASP A 59 -11.420 -8.373 4.851 1.00 0.00 C ATOM 846 O ASP A 59 -11.816 -8.021 5.963 1.00 0.00 O ATOM 847 CB ASP A 59 -12.531 -10.501 4.145 1.00 0.00 C ATOM 848 CG ASP A 59 -13.492 -10.767 5.287 1.00 0.00 C ATOM 849 OD1 ASP A 59 -14.674 -10.380 5.170 1.00 0.00 O ATOM 850 OD2 ASP A 59 -13.063 -11.362 6.297 1.00 0.00 O ATOM 0 H ASP A 59 -11.181 -9.468 2.187 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.348 -8.525 3.942 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.885 -11.012 3.250 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.556 -10.923 4.389 1.00 0.00 H new ATOM 855 N ILE A 60 -10.160 -8.231 4.453 1.00 0.00 N ATOM 856 CA ILE A 60 -9.148 -7.638 5.318 1.00 0.00 C ATOM 857 C ILE A 60 -9.426 -6.157 5.555 1.00 0.00 C ATOM 858 O ILE A 60 -9.693 -5.394 4.626 1.00 0.00 O ATOM 859 CB ILE A 60 -7.737 -7.795 4.722 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.401 -9.275 4.532 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.706 -7.124 5.618 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.311 -9.522 3.512 1.00 0.00 C ATOM 0 H ILE A 60 -9.816 -8.519 3.537 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.194 -8.170 6.268 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.715 -7.309 3.747 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.093 -9.695 5.490 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.302 -9.807 4.225 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.714 -7.244 5.183 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.938 -6.063 5.708 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.727 -7.585 6.606 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.126 -10.593 3.430 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.624 -9.132 2.543 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.397 -9.019 3.827 1.00 0.00 H new ATOM 874 N PRO A 61 -9.361 -5.739 6.827 1.00 0.00 N ATOM 875 CA PRO A 61 -9.601 -4.346 7.216 1.00 0.00 C ATOM 876 C PRO A 61 -8.487 -3.415 6.751 1.00 0.00 C ATOM 877 O PRO A 61 -7.414 -3.867 6.351 1.00 0.00 O ATOM 878 CB PRO A 61 -9.642 -4.407 8.745 1.00 0.00 C ATOM 879 CG PRO A 61 -8.834 -5.607 9.099 1.00 0.00 C ATOM 880 CD PRO A 61 -9.048 -6.594 7.985 1.00 0.00 C ATOM 0 HA PRO A 61 -10.511 -3.948 6.767 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.224 -3.503 9.188 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.665 -4.497 9.110 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.779 -5.352 9.197 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.151 -6.023 10.055 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.159 -7.200 7.809 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -9.863 -7.282 8.209 1.00 0.00 H new ATOM 888 N GLU A 62 -8.749 -2.113 6.805 1.00 0.00 N ATOM 889 CA GLU A 62 -7.767 -1.118 6.388 1.00 0.00 C ATOM 890 C GLU A 62 -6.703 -0.920 7.464 1.00 0.00 C ATOM 891 O GLU A 62 -7.014 -0.847 8.653 1.00 0.00 O ATOM 892 CB GLU A 62 -8.455 0.214 6.084 1.00 0.00 C ATOM 893 CG GLU A 62 -9.278 0.196 4.807 1.00 0.00 C ATOM 894 CD GLU A 62 -10.206 1.390 4.694 1.00 0.00 C ATOM 895 OE1 GLU A 62 -11.333 1.320 5.229 1.00 0.00 O ATOM 896 OE2 GLU A 62 -9.805 2.395 4.071 1.00 0.00 O ATOM 0 H GLU A 62 -9.632 -1.722 7.133 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.281 -1.482 5.483 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -9.103 0.478 6.920 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.699 0.995 6.008 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.608 0.179 3.948 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.866 -0.721 4.771 1.00 0.00 H new ATOM 903 N GLU A 63 -5.447 -0.833 7.037 1.00 0.00 N ATOM 904 CA GLU A 63 -4.337 -0.645 7.964 1.00 0.00 C ATOM 905 C GLU A 63 -4.387 0.743 8.598 1.00 0.00 C ATOM 906 O GLU A 63 -5.292 1.531 8.324 1.00 0.00 O ATOM 907 CB GLU A 63 -3.002 -0.840 7.243 1.00 0.00 C ATOM 908 CG GLU A 63 -2.872 -0.021 5.970 1.00 0.00 C ATOM 909 CD GLU A 63 -1.430 0.297 5.625 1.00 0.00 C ATOM 910 OE1 GLU A 63 -0.710 0.813 6.505 1.00 0.00 O ATOM 911 OE2 GLU A 63 -1.022 0.029 4.475 1.00 0.00 O ATOM 0 H GLU A 63 -5.173 -0.890 6.056 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.427 -1.391 8.754 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -2.191 -0.574 7.921 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -2.881 -1.896 7.000 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -3.327 -0.566 5.144 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -3.428 0.910 6.083 1.00 0.00 H new