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 -137:sc= 0.328 USER MOD Set 1.2: A 26 CYS SG : rot 159:sc= 0.537 USER MOD Set 1.3: A 47 CYS SG : rot 52:sc= 0.475 USER MOD Set 1.4: A 58 CYS SG : rot -22:sc= 0.647 USER MOD Set 2.1: A 46 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 49 GLN : amide:sc= -0.468 K(o=-0.47,f=-1.4) USER MOD Set 3.1: A 33 CYS SG : rot -129:sc= 0.129 USER MOD Set 3.2: A 35 ASN : amide:sc= -0.811 X(o=-0.68,f=-0.84) USER MOD Single : A 20 GLN : amide:sc= -0.0426 K(o=-0.043,f=-0.64) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0263 X(o=-0.026,f=-0.026) USER MOD Single : A 28 LYS NZ :NH3+ 167:sc= -0.0653 (180deg=-0.361) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.494 K(o=-0.49,f=-5.3!) USER MOD Single : A 50 ASN : amide:sc= -0.868 K(o=-0.87,f=-1.4) USER MOD Single : A 51 THR OG1 : rot 170:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.591 K(o=-0.59,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.529 4.125 -3.013 1.00 0.00 N ATOM 193 CA VAL A 17 1.326 4.170 -3.835 1.00 0.00 C ATOM 194 C VAL A 17 0.200 3.356 -3.206 1.00 0.00 C ATOM 195 O VAL A 17 0.429 2.271 -2.673 1.00 0.00 O ATOM 196 CB VAL A 17 1.596 3.639 -5.255 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.448 4.625 -6.040 1.00 0.00 C ATOM 198 CG2 VAL A 17 2.264 2.274 -5.195 1.00 0.00 C ATOM 0 HA VAL A 17 1.024 5.216 -3.897 1.00 0.00 H new ATOM 0 HB VAL A 17 0.642 3.528 -5.771 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.629 4.233 -7.041 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.926 5.579 -6.113 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.400 4.770 -5.530 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.447 1.914 -6.207 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.211 2.356 -4.662 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.613 1.573 -4.673 1.00 0.00 H new ATOM 208 N TRP A 18 -1.015 3.888 -3.272 1.00 0.00 N ATOM 209 CA TRP A 18 -2.177 3.211 -2.708 1.00 0.00 C ATOM 210 C TRP A 18 -3.306 3.128 -3.729 1.00 0.00 C ATOM 211 O TRP A 18 -3.509 4.048 -4.521 1.00 0.00 O ATOM 212 CB TRP A 18 -2.660 3.940 -1.453 1.00 0.00 C ATOM 213 CG TRP A 18 -1.674 3.896 -0.325 1.00 0.00 C ATOM 214 CD1 TRP A 18 -0.434 4.468 -0.297 1.00 0.00 C ATOM 215 CD2 TRP A 18 -1.846 3.244 0.938 1.00 0.00 C ATOM 216 NE1 TRP A 18 0.175 4.211 0.907 1.00 0.00 N ATOM 217 CE2 TRP A 18 -0.670 3.462 1.683 1.00 0.00 C ATOM 218 CE3 TRP A 18 -2.879 2.498 1.513 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.502 2.960 2.970 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.709 2.000 2.791 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.529 2.233 3.508 1.00 0.00 C ATOM 0 H TRP A 18 -1.221 4.786 -3.710 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.880 2.197 -2.438 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.869 4.980 -1.703 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.599 3.497 -1.123 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.003 5.038 -1.103 1.00 0.00 H new ATOM 0 HE1 TRP A 18 1.106 4.527 1.179 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.793 2.314 0.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.407 3.138 3.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.500 1.421 3.245 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.427 1.831 4.505 1.00 0.00 H new ATOM 232 N VAL A 19 -4.040 2.020 -3.706 1.00 0.00 N ATOM 233 CA VAL A 19 -5.150 1.818 -4.629 1.00 0.00 C ATOM 234 C VAL A 19 -6.438 1.498 -3.878 1.00 0.00 C ATOM 235 O VAL A 19 -6.436 0.712 -2.931 1.00 0.00 O ATOM 236 CB VAL A 19 -4.853 0.680 -5.624 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.809 1.118 -6.640 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.398 -0.569 -4.884 1.00 0.00 C ATOM 0 H VAL A 19 -3.886 1.248 -3.057 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.276 2.750 -5.181 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.771 0.442 -6.162 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.612 0.301 -7.334 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.178 1.982 -7.192 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.887 1.385 -6.123 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.193 -1.363 -5.602 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.493 -0.348 -4.319 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.182 -0.893 -4.200 1.00 0.00 H new ATOM 248 N GLN A 20 -7.535 2.113 -4.307 1.00 0.00 N ATOM 249 CA GLN A 20 -8.831 1.893 -3.675 1.00 0.00 C ATOM 250 C GLN A 20 -9.612 0.802 -4.399 1.00 0.00 C ATOM 251 O GLN A 20 -9.696 0.794 -5.627 1.00 0.00 O ATOM 252 CB GLN A 20 -9.640 3.191 -3.659 1.00 0.00 C ATOM 253 CG GLN A 20 -10.761 3.196 -2.632 1.00 0.00 C ATOM 254 CD GLN A 20 -11.786 4.282 -2.892 1.00 0.00 C ATOM 255 OE1 GLN A 20 -12.162 4.536 -4.036 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.244 4.931 -1.827 1.00 0.00 N ATOM 0 H GLN A 20 -7.553 2.767 -5.089 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.657 1.569 -2.649 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.969 4.025 -3.456 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.065 3.357 -4.649 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.257 2.225 -2.636 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.337 3.333 -1.637 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -11.905 4.688 -0.896 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.935 5.673 -1.940 1.00 0.00 H new ATOM 265 N CYS A 21 -10.182 -0.120 -3.630 1.00 0.00 N ATOM 266 CA CYS A 21 -10.956 -1.217 -4.197 1.00 0.00 C ATOM 267 C CYS A 21 -12.034 -0.692 -5.142 1.00 0.00 C ATOM 268 O CYS A 21 -12.459 0.459 -5.036 1.00 0.00 O ATOM 269 CB CYS A 21 -11.599 -2.045 -3.082 1.00 0.00 C ATOM 270 SG CYS A 21 -12.190 -3.683 -3.618 1.00 0.00 S ATOM 0 H CYS A 21 -10.122 -0.129 -2.612 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.277 -1.851 -4.766 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.875 -2.177 -2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.438 -1.486 -2.667 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.358 -3.915 -3.096 1.00 0.00 H new ATOM 275 N SER A 22 -12.471 -1.544 -6.064 1.00 0.00 N ATOM 276 CA SER A 22 -13.496 -1.165 -7.029 1.00 0.00 C ATOM 277 C SER A 22 -14.891 -1.336 -6.436 1.00 0.00 C ATOM 278 O SER A 22 -15.832 -0.644 -6.824 1.00 0.00 O ATOM 279 CB SER A 22 -13.363 -2.004 -8.301 1.00 0.00 C ATOM 280 OG SER A 22 -14.575 -2.012 -9.036 1.00 0.00 O ATOM 0 H SER A 22 -12.131 -2.501 -6.163 1.00 0.00 H new ATOM 0 HA SER A 22 -13.354 -0.114 -7.279 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.561 -1.605 -8.921 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.086 -3.025 -8.039 1.00 0.00 H new ATOM 0 HG SER A 22 -14.463 -2.554 -9.845 1.00 0.00 H new ATOM 286 N PHE A 23 -15.016 -2.264 -5.493 1.00 0.00 N ATOM 287 CA PHE A 23 -16.296 -2.529 -4.846 1.00 0.00 C ATOM 288 C PHE A 23 -16.642 -1.423 -3.853 1.00 0.00 C ATOM 289 O PHE A 23 -15.774 -0.859 -3.186 1.00 0.00 O ATOM 290 CB PHE A 23 -16.259 -3.880 -4.129 1.00 0.00 C ATOM 291 CG PHE A 23 -16.045 -5.044 -5.054 1.00 0.00 C ATOM 292 CD1 PHE A 23 -16.983 -5.355 -6.026 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.906 -5.826 -4.953 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.789 -6.425 -6.878 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.707 -6.898 -5.802 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.649 -7.197 -6.767 1.00 0.00 C ATOM 0 H PHE A 23 -14.247 -2.845 -5.160 1.00 0.00 H new ATOM 0 HA PHE A 23 -17.066 -2.556 -5.617 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.462 -3.866 -3.385 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.196 -4.022 -3.590 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.876 -4.754 -6.118 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.165 -5.595 -4.202 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.528 -6.658 -7.630 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.816 -7.501 -5.711 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.494 -8.033 -7.433 1.00 0.00 H new ATOM 306 N PRO A 24 -17.941 -1.105 -3.752 1.00 0.00 N ATOM 307 CA PRO A 24 -18.433 -0.064 -2.844 1.00 0.00 C ATOM 308 C PRO A 24 -18.319 -0.472 -1.379 1.00 0.00 C ATOM 309 O PRO A 24 -17.820 0.288 -0.551 1.00 0.00 O ATOM 310 CB PRO A 24 -19.903 0.089 -3.243 1.00 0.00 C ATOM 311 CG PRO A 24 -20.272 -1.225 -3.841 1.00 0.00 C ATOM 312 CD PRO A 24 -19.030 -1.736 -4.517 1.00 0.00 C ATOM 0 HA PRO A 24 -17.856 0.857 -2.929 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.526 0.319 -2.379 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -20.037 0.901 -3.958 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.613 -1.921 -3.074 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.087 -1.113 -4.556 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.970 -2.824 -4.479 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.999 -1.452 -5.569 1.00 0.00 H new ATOM 320 N ASN A 25 -18.783 -1.678 -1.067 1.00 0.00 N ATOM 321 CA ASN A 25 -18.733 -2.186 0.299 1.00 0.00 C ATOM 322 C ASN A 25 -17.303 -2.177 0.830 1.00 0.00 C ATOM 323 O ASN A 25 -17.079 -2.119 2.040 1.00 0.00 O ATOM 324 CB ASN A 25 -19.301 -3.606 0.358 1.00 0.00 C ATOM 325 CG ASN A 25 -20.727 -3.679 -0.154 1.00 0.00 C ATOM 326 OD1 ASN A 25 -20.993 -4.265 -1.203 1.00 0.00 O ATOM 327 ND2 ASN A 25 -21.653 -3.081 0.587 1.00 0.00 N ATOM 0 H ASN A 25 -19.198 -2.321 -1.741 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.339 -1.532 0.926 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -18.671 -4.271 -0.232 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -19.268 -3.965 1.387 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -22.630 -3.096 0.293 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -21.388 -2.607 1.450 1.00 0.00 H new ATOM 334 N CYS A 26 -16.338 -2.234 -0.082 1.00 0.00 N ATOM 335 CA CYS A 26 -14.929 -2.232 0.293 1.00 0.00 C ATOM 336 C CYS A 26 -14.407 -0.805 0.439 1.00 0.00 C ATOM 337 O CYS A 26 -14.221 -0.312 1.550 1.00 0.00 O ATOM 338 CB CYS A 26 -14.101 -2.986 -0.749 1.00 0.00 C ATOM 339 SG CYS A 26 -13.483 -4.602 -0.180 1.00 0.00 S ATOM 0 H CYS A 26 -16.506 -2.282 -1.087 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.834 -2.735 1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.709 -3.135 -1.642 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.253 -2.367 -1.041 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.199 -5.345 -1.209 1.00 0.00 H new ATOM 344 N GLY A 27 -14.173 -0.148 -0.693 1.00 0.00 N ATOM 345 CA GLY A 27 -13.675 1.215 -0.671 1.00 0.00 C ATOM 346 C GLY A 27 -12.457 1.372 0.217 1.00 0.00 C ATOM 347 O GLY A 27 -12.219 2.443 0.775 1.00 0.00 O ATOM 0 H GLY A 27 -14.319 -0.536 -1.625 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.423 1.523 -1.686 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.464 1.881 -0.322 1.00 0.00 H new ATOM 351 N LYS A 28 -11.681 0.301 0.350 1.00 0.00 N ATOM 352 CA LYS A 28 -10.480 0.323 1.176 1.00 0.00 C ATOM 353 C LYS A 28 -9.247 0.635 0.335 1.00 0.00 C ATOM 354 O LYS A 28 -9.179 0.275 -0.840 1.00 0.00 O ATOM 355 CB LYS A 28 -10.300 -1.021 1.886 1.00 0.00 C ATOM 356 CG LYS A 28 -11.441 -1.371 2.825 1.00 0.00 C ATOM 357 CD LYS A 28 -11.181 -2.677 3.556 1.00 0.00 C ATOM 358 CE LYS A 28 -12.287 -2.988 4.553 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.634 -2.944 3.918 1.00 0.00 N ATOM 0 H LYS A 28 -11.863 -0.594 -0.104 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.597 1.109 1.923 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.202 -1.807 1.138 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.368 -1.002 2.451 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.576 -0.568 3.550 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.369 -1.449 2.258 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.102 -3.490 2.834 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.225 -2.619 4.077 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.121 -3.975 4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.249 -2.271 5.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.334 -3.370 4.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.896 -1.956 3.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.614 -3.476 3.024 1.00 0.00 H new ATOM 373 N TRP A 29 -8.275 1.305 0.944 1.00 0.00 N ATOM 374 CA TRP A 29 -7.043 1.664 0.250 1.00 0.00 C ATOM 375 C TRP A 29 -5.946 0.643 0.527 1.00 0.00 C ATOM 376 O TRP A 29 -5.350 0.635 1.604 1.00 0.00 O ATOM 377 CB TRP A 29 -6.580 3.057 0.679 1.00 0.00 C ATOM 378 CG TRP A 29 -7.360 4.165 0.038 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.370 4.890 0.603 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.194 4.673 -1.291 1.00 0.00 C ATOM 381 NE1 TRP A 29 -8.842 5.818 -0.294 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.137 5.705 -1.463 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.340 4.357 -2.351 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.248 6.421 -2.652 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.451 5.068 -3.531 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.399 6.090 -3.674 1.00 0.00 C ATOM 0 H TRP A 29 -8.316 1.611 1.916 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.246 1.670 -0.821 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.664 3.143 1.762 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.525 3.174 0.431 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.743 4.754 1.607 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.595 6.483 -0.118 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.606 3.571 -2.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -8.978 7.209 -2.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.796 4.832 -4.357 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.461 6.627 -4.609 1.00 0.00 H new ATOM 397 N ARG A 30 -5.683 -0.217 -0.452 1.00 0.00 N ATOM 398 CA ARG A 30 -4.657 -1.243 -0.313 1.00 0.00 C ATOM 399 C ARG A 30 -3.286 -0.697 -0.699 1.00 0.00 C ATOM 400 O ARG A 30 -3.139 -0.028 -1.722 1.00 0.00 O ATOM 401 CB ARG A 30 -4.998 -2.457 -1.180 1.00 0.00 C ATOM 402 CG ARG A 30 -6.384 -3.023 -0.918 1.00 0.00 C ATOM 403 CD ARG A 30 -6.400 -3.905 0.321 1.00 0.00 C ATOM 404 NE ARG A 30 -6.912 -3.197 1.491 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.396 -3.808 2.566 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.433 -5.133 2.619 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.844 -3.095 3.591 1.00 0.00 N ATOM 0 H ARG A 30 -6.167 -0.223 -1.350 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.625 -1.550 0.732 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.922 -2.175 -2.230 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.257 -3.237 -1.005 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.094 -2.206 -0.794 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.711 -3.601 -1.782 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.015 -4.785 0.132 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.390 -4.261 0.526 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.897 -2.177 1.482 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.089 -5.685 1.833 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.805 -5.600 3.446 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.817 -2.076 3.554 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.216 -3.566 4.416 1.00 0.00 H new ATOM 421 N ARG A 31 -2.285 -0.986 0.126 1.00 0.00 N ATOM 422 CA ARG A 31 -0.926 -0.523 -0.128 1.00 0.00 C ATOM 423 C ARG A 31 -0.203 -1.462 -1.089 1.00 0.00 C ATOM 424 O ARG A 31 -0.229 -2.682 -0.920 1.00 0.00 O ATOM 425 CB ARG A 31 -0.146 -0.418 1.183 1.00 0.00 C ATOM 426 CG ARG A 31 -0.006 -1.742 1.916 1.00 0.00 C ATOM 427 CD ARG A 31 0.569 -1.549 3.311 1.00 0.00 C ATOM 428 NE ARG A 31 1.065 -2.801 3.876 1.00 0.00 N ATOM 429 CZ ARG A 31 1.745 -2.874 5.015 1.00 0.00 C ATOM 430 NH1 ARG A 31 2.008 -1.773 5.706 1.00 0.00 N ATOM 431 NH2 ARG A 31 2.163 -4.050 5.465 1.00 0.00 N ATOM 0 H ARG A 31 -2.390 -1.539 0.977 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.985 0.464 -0.587 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.847 -0.021 0.974 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.644 0.298 1.836 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.981 -2.225 1.987 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.639 -2.409 1.344 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.381 -0.822 3.271 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.198 -1.135 3.965 1.00 0.00 H new ATOM 0 HE ARG A 31 0.879 -3.666 3.369 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.688 -0.867 5.363 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.530 -1.832 6.580 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.962 -4.899 4.936 1.00 0.00 H new ATOM 0 HH22 ARG A 31 2.685 -4.105 6.340 1.00 0.00 H new ATOM 445 N LEU A 32 0.442 -0.886 -2.098 1.00 0.00 N ATOM 446 CA LEU A 32 1.173 -1.671 -3.086 1.00 0.00 C ATOM 447 C LEU A 32 2.679 -1.527 -2.891 1.00 0.00 C ATOM 448 O LEU A 32 3.139 -0.651 -2.157 1.00 0.00 O ATOM 449 CB LEU A 32 0.787 -1.233 -4.501 1.00 0.00 C ATOM 450 CG LEU A 32 -0.644 -1.553 -4.935 1.00 0.00 C ATOM 451 CD1 LEU A 32 -0.979 -0.839 -6.235 1.00 0.00 C ATOM 452 CD2 LEU A 32 -0.833 -3.055 -5.084 1.00 0.00 C ATOM 0 H LEU A 32 0.473 0.122 -2.253 1.00 0.00 H new ATOM 0 HA LEU A 32 0.906 -2.719 -2.950 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.937 -0.156 -4.580 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.473 -1.703 -5.205 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.326 -1.197 -4.163 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.001 -1.078 -6.529 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.885 0.238 -6.094 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.292 -1.164 -7.016 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.857 -3.264 -5.393 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.142 -3.436 -5.836 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.636 -3.543 -4.130 1.00 0.00 H new ATOM 464 N CYS A 33 3.441 -2.390 -3.553 1.00 0.00 N ATOM 465 CA CYS A 33 4.896 -2.358 -3.453 1.00 0.00 C ATOM 466 C CYS A 33 5.435 -0.975 -3.805 1.00 0.00 C ATOM 467 O CYS A 33 5.876 -0.229 -2.931 1.00 0.00 O ATOM 468 CB CYS A 33 5.515 -3.410 -4.375 1.00 0.00 C ATOM 469 SG CYS A 33 7.322 -3.444 -4.348 1.00 0.00 S ATOM 0 H CYS A 33 3.076 -3.120 -4.165 1.00 0.00 H new ATOM 0 HA CYS A 33 5.170 -2.583 -2.422 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.140 -4.393 -4.090 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.181 -3.224 -5.396 1.00 0.00 H new ATOM 0 HG CYS A 33 7.775 -3.403 -5.566 1.00 0.00 H new ATOM 475 N GLY A 34 5.399 -0.641 -5.091 1.00 0.00 N ATOM 476 CA GLY A 34 5.888 0.651 -5.536 1.00 0.00 C ATOM 477 C GLY A 34 6.011 0.736 -7.044 1.00 0.00 C ATOM 478 O GLY A 34 5.594 1.720 -7.653 1.00 0.00 O ATOM 0 H GLY A 34 5.040 -1.242 -5.833 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.213 1.432 -5.185 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.861 0.843 -5.084 1.00 0.00 H new ATOM 482 N ASN A 35 6.587 -0.298 -7.649 1.00 0.00 N ATOM 483 CA ASN A 35 6.767 -0.335 -9.096 1.00 0.00 C ATOM 484 C ASN A 35 5.430 -0.174 -9.814 1.00 0.00 C ATOM 485 O ASN A 35 5.381 0.257 -10.966 1.00 0.00 O ATOM 486 CB ASN A 35 7.429 -1.649 -9.515 1.00 0.00 C ATOM 487 CG ASN A 35 6.856 -2.845 -8.780 1.00 0.00 C ATOM 488 OD1 ASN A 35 7.362 -3.244 -7.731 1.00 0.00 O ATOM 489 ND2 ASN A 35 5.795 -3.424 -9.330 1.00 0.00 N ATOM 0 H ASN A 35 6.937 -1.122 -7.160 1.00 0.00 H new ATOM 0 HA ASN A 35 7.414 0.496 -9.379 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.302 -1.791 -10.588 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.501 -1.589 -9.326 1.00 0.00 H new ATOM 0 HD21 ASN A 35 5.366 -4.234 -8.882 1.00 0.00 H new ATOM 0 HD22 ASN A 35 5.409 -3.059 -10.201 1.00 0.00 H new ATOM 496 N ILE A 36 4.349 -0.523 -9.125 1.00 0.00 N ATOM 497 CA ILE A 36 3.012 -0.415 -9.696 1.00 0.00 C ATOM 498 C ILE A 36 2.501 1.020 -9.633 1.00 0.00 C ATOM 499 O ILE A 36 2.688 1.713 -8.633 1.00 0.00 O ATOM 500 CB ILE A 36 2.014 -1.336 -8.969 1.00 0.00 C ATOM 501 CG1 ILE A 36 2.519 -2.780 -8.977 1.00 0.00 C ATOM 502 CG2 ILE A 36 0.641 -1.245 -9.618 1.00 0.00 C ATOM 503 CD1 ILE A 36 1.702 -3.711 -8.109 1.00 0.00 C ATOM 0 H ILE A 36 4.373 -0.883 -8.171 1.00 0.00 H new ATOM 0 HA ILE A 36 3.088 -0.725 -10.738 1.00 0.00 H new ATOM 0 HB ILE A 36 1.927 -1.008 -7.933 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.513 -3.153 -10.001 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.555 -2.796 -8.638 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -0.054 -1.901 -9.094 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.281 -0.218 -9.564 1.00 0.00 H new ATOM 0 HG23 ILE A 36 0.711 -1.551 -10.662 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.117 -4.717 -8.163 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.728 -3.363 -7.077 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.670 -3.725 -8.461 1.00 0.00 H new ATOM 515 N ASP A 37 1.854 1.459 -10.707 1.00 0.00 N ATOM 516 CA ASP A 37 1.313 2.812 -10.774 1.00 0.00 C ATOM 517 C ASP A 37 -0.178 2.785 -11.095 1.00 0.00 C ATOM 518 O ASP A 37 -0.678 1.882 -11.766 1.00 0.00 O ATOM 519 CB ASP A 37 2.059 3.631 -11.829 1.00 0.00 C ATOM 520 CG ASP A 37 2.664 4.897 -11.256 1.00 0.00 C ATOM 521 OD1 ASP A 37 3.217 4.838 -10.138 1.00 0.00 O ATOM 522 OD2 ASP A 37 2.585 5.949 -11.926 1.00 0.00 O ATOM 0 H ASP A 37 1.691 0.898 -11.543 1.00 0.00 H new ATOM 0 HA ASP A 37 1.449 3.280 -9.799 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.848 3.021 -12.268 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.373 3.892 -12.635 1.00 0.00 H new ATOM 527 N PRO A 38 -0.907 3.797 -10.602 1.00 0.00 N ATOM 528 CA PRO A 38 -2.352 3.912 -10.823 1.00 0.00 C ATOM 529 C PRO A 38 -2.693 4.242 -12.272 1.00 0.00 C ATOM 530 O PRO A 38 -3.820 4.030 -12.718 1.00 0.00 O ATOM 531 CB PRO A 38 -2.760 5.065 -9.902 1.00 0.00 C ATOM 532 CG PRO A 38 -1.524 5.880 -9.744 1.00 0.00 C ATOM 533 CD PRO A 38 -0.378 4.908 -9.793 1.00 0.00 C ATOM 0 HA PRO A 38 -2.872 2.977 -10.615 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.568 5.652 -10.338 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -3.116 4.696 -8.940 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -1.441 6.621 -10.539 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.534 6.425 -8.800 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.506 5.352 -10.250 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.089 4.577 -8.796 1.00 0.00 H new ATOM 541 N SER A 39 -1.711 4.761 -13.003 1.00 0.00 N ATOM 542 CA SER A 39 -1.909 5.123 -14.401 1.00 0.00 C ATOM 543 C SER A 39 -1.912 3.882 -15.289 1.00 0.00 C ATOM 544 O SER A 39 -2.503 3.878 -16.369 1.00 0.00 O ATOM 545 CB SER A 39 -0.814 6.088 -14.860 1.00 0.00 C ATOM 546 OG SER A 39 -1.174 7.433 -14.591 1.00 0.00 O ATOM 0 H SER A 39 -0.771 4.940 -12.650 1.00 0.00 H new ATOM 0 HA SER A 39 -2.878 5.614 -14.489 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.121 5.850 -14.353 1.00 0.00 H new ATOM 0 HB3 SER A 39 -0.638 5.962 -15.928 1.00 0.00 H new ATOM 0 HG SER A 39 -0.457 8.030 -14.892 1.00 0.00 H new ATOM 552 N VAL A 40 -1.247 2.829 -14.824 1.00 0.00 N ATOM 553 CA VAL A 40 -1.174 1.580 -15.574 1.00 0.00 C ATOM 554 C VAL A 40 -1.961 0.475 -14.879 1.00 0.00 C ATOM 555 O VAL A 40 -1.662 -0.710 -15.038 1.00 0.00 O ATOM 556 CB VAL A 40 0.285 1.120 -15.756 1.00 0.00 C ATOM 557 CG1 VAL A 40 1.074 2.148 -16.552 1.00 0.00 C ATOM 558 CG2 VAL A 40 0.936 0.866 -14.404 1.00 0.00 C ATOM 0 H VAL A 40 -0.752 2.816 -13.933 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.612 1.772 -16.554 1.00 0.00 H new ATOM 0 HB VAL A 40 0.286 0.185 -16.316 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.102 1.806 -16.670 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.619 2.275 -17.534 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.068 3.101 -16.023 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.966 0.542 -14.551 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.925 1.784 -13.817 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.384 0.090 -13.874 1.00 0.00 H new ATOM 568 N LEU A 41 -2.968 0.869 -14.107 1.00 0.00 N ATOM 569 CA LEU A 41 -3.800 -0.089 -13.387 1.00 0.00 C ATOM 570 C LEU A 41 -5.217 -0.110 -13.951 1.00 0.00 C ATOM 571 O LEU A 41 -5.698 0.866 -14.526 1.00 0.00 O ATOM 572 CB LEU A 41 -3.836 0.256 -11.897 1.00 0.00 C ATOM 573 CG LEU A 41 -2.673 -0.272 -11.057 1.00 0.00 C ATOM 574 CD1 LEU A 41 -2.548 0.517 -9.763 1.00 0.00 C ATOM 575 CD2 LEU A 41 -2.855 -1.754 -10.766 1.00 0.00 C ATOM 0 H LEU A 41 -3.228 1.845 -13.964 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.364 -1.080 -13.513 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.867 1.341 -11.797 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.765 -0.130 -11.478 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.752 -0.145 -11.626 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.715 0.127 -9.178 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.370 1.567 -9.993 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.470 0.423 -9.189 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.018 -2.113 -10.167 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.785 -1.906 -10.218 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.893 -2.307 -11.704 1.00 0.00 H new ATOM 587 N PRO A 42 -5.905 -1.250 -13.781 1.00 0.00 N ATOM 588 CA PRO A 42 -7.278 -1.425 -14.263 1.00 0.00 C ATOM 589 C PRO A 42 -8.280 -0.588 -13.475 1.00 0.00 C ATOM 590 O PRO A 42 -8.024 -0.208 -12.333 1.00 0.00 O ATOM 591 CB PRO A 42 -7.542 -2.917 -14.047 1.00 0.00 C ATOM 592 CG PRO A 42 -6.621 -3.309 -12.943 1.00 0.00 C ATOM 593 CD PRO A 42 -5.394 -2.454 -13.104 1.00 0.00 C ATOM 0 HA PRO A 42 -7.391 -1.103 -15.298 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.582 -3.100 -13.778 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -7.341 -3.490 -14.952 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -7.086 -3.146 -11.971 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.369 -4.368 -13.002 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.943 -2.213 -12.141 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.630 -2.955 -13.698 1.00 0.00 H new ATOM 601 N ASP A 43 -9.422 -0.304 -14.093 1.00 0.00 N ATOM 602 CA ASP A 43 -10.464 0.487 -13.449 1.00 0.00 C ATOM 603 C ASP A 43 -11.273 -0.368 -12.478 1.00 0.00 C ATOM 604 O ASP A 43 -11.850 0.142 -11.519 1.00 0.00 O ATOM 605 CB ASP A 43 -11.389 1.103 -14.499 1.00 0.00 C ATOM 606 CG ASP A 43 -10.878 2.436 -15.010 1.00 0.00 C ATOM 607 OD1 ASP A 43 -9.808 2.879 -14.543 1.00 0.00 O ATOM 608 OD2 ASP A 43 -11.548 3.036 -15.876 1.00 0.00 O ATOM 0 H ASP A 43 -9.649 -0.610 -15.039 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.983 1.287 -12.886 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.495 0.413 -15.336 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.382 1.238 -14.070 1.00 0.00 H new ATOM 613 N ASN A 44 -11.312 -1.671 -12.736 1.00 0.00 N ATOM 614 CA ASN A 44 -12.052 -2.597 -11.886 1.00 0.00 C ATOM 615 C ASN A 44 -11.113 -3.328 -10.931 1.00 0.00 C ATOM 616 O ASN A 44 -11.315 -4.503 -10.625 1.00 0.00 O ATOM 617 CB ASN A 44 -12.816 -3.609 -12.743 1.00 0.00 C ATOM 618 CG ASN A 44 -11.917 -4.321 -13.735 1.00 0.00 C ATOM 619 OD1 ASN A 44 -10.691 -4.245 -13.645 1.00 0.00 O ATOM 620 ND2 ASN A 44 -12.524 -5.019 -14.688 1.00 0.00 N ATOM 0 H ASN A 44 -10.840 -2.110 -13.527 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.764 -2.020 -11.296 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -13.291 -4.345 -12.094 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -13.613 -3.097 -13.282 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -11.971 -5.520 -15.384 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -13.543 -5.054 -14.724 1.00 0.00 H new ATOM 627 N TRP A 45 -10.089 -2.624 -10.463 1.00 0.00 N ATOM 628 CA TRP A 45 -9.119 -3.206 -9.542 1.00 0.00 C ATOM 629 C TRP A 45 -9.753 -3.470 -8.180 1.00 0.00 C ATOM 630 O TRP A 45 -10.611 -2.713 -7.728 1.00 0.00 O ATOM 631 CB TRP A 45 -7.913 -2.279 -9.386 1.00 0.00 C ATOM 632 CG TRP A 45 -6.803 -2.880 -8.578 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.673 -3.479 -9.056 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.718 -2.940 -7.150 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.891 -3.909 -8.011 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.509 -3.589 -6.831 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.545 -2.507 -6.109 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -5.110 -3.816 -5.517 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.147 -2.733 -4.805 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.939 -3.382 -4.518 1.00 0.00 C ATOM 0 H TRP A 45 -9.909 -1.650 -10.706 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.785 -4.157 -9.957 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.534 -2.019 -10.374 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.236 -1.351 -8.914 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.430 -3.597 -10.102 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.995 -4.389 -8.100 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.478 -2.005 -6.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.180 -4.317 -5.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.778 -2.404 -3.993 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.656 -3.543 -3.488 1.00 0.00 H new ATOM 651 N SER A 46 -9.324 -4.548 -7.532 1.00 0.00 N ATOM 652 CA SER A 46 -9.852 -4.913 -6.223 1.00 0.00 C ATOM 653 C SER A 46 -8.735 -5.389 -5.299 1.00 0.00 C ATOM 654 O SER A 46 -7.578 -5.494 -5.708 1.00 0.00 O ATOM 655 CB SER A 46 -10.912 -6.007 -6.364 1.00 0.00 C ATOM 656 OG SER A 46 -10.508 -6.991 -7.301 1.00 0.00 O ATOM 0 H SER A 46 -8.612 -5.184 -7.892 1.00 0.00 H new ATOM 0 HA SER A 46 -10.310 -4.027 -5.784 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.088 -6.474 -5.395 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.856 -5.564 -6.681 1.00 0.00 H new ATOM 0 HG SER A 46 -11.202 -7.680 -7.372 1.00 0.00 H new ATOM 662 N CYS A 47 -9.089 -5.676 -4.051 1.00 0.00 N ATOM 663 CA CYS A 47 -8.118 -6.140 -3.067 1.00 0.00 C ATOM 664 C CYS A 47 -7.445 -7.428 -3.533 1.00 0.00 C ATOM 665 O CYS A 47 -6.284 -7.684 -3.215 1.00 0.00 O ATOM 666 CB CYS A 47 -8.799 -6.367 -1.716 1.00 0.00 C ATOM 667 SG CYS A 47 -9.768 -4.943 -1.123 1.00 0.00 S ATOM 0 H CYS A 47 -10.042 -5.595 -3.697 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.354 -5.371 -2.956 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.456 -7.233 -1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.038 -6.610 -0.974 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.591 -4.560 -2.054 1.00 0.00 H new ATOM 672 N ASP A 48 -8.183 -8.235 -4.288 1.00 0.00 N ATOM 673 CA ASP A 48 -7.658 -9.495 -4.800 1.00 0.00 C ATOM 674 C ASP A 48 -6.483 -9.253 -5.742 1.00 0.00 C ATOM 675 O ASP A 48 -5.696 -10.159 -6.013 1.00 0.00 O ATOM 676 CB ASP A 48 -8.757 -10.273 -5.525 1.00 0.00 C ATOM 677 CG ASP A 48 -8.242 -11.553 -6.154 1.00 0.00 C ATOM 678 OD1 ASP A 48 -7.783 -12.441 -5.404 1.00 0.00 O ATOM 679 OD2 ASP A 48 -8.297 -11.667 -7.396 1.00 0.00 O ATOM 0 H ASP A 48 -9.147 -8.039 -4.559 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.305 -10.083 -3.953 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.553 -10.513 -4.821 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.195 -9.642 -6.299 1.00 0.00 H new ATOM 684 N GLN A 49 -6.373 -8.025 -6.238 1.00 0.00 N ATOM 685 CA GLN A 49 -5.295 -7.664 -7.151 1.00 0.00 C ATOM 686 C GLN A 49 -4.182 -6.925 -6.415 1.00 0.00 C ATOM 687 O GLN A 49 -3.503 -6.075 -6.990 1.00 0.00 O ATOM 688 CB GLN A 49 -5.832 -6.797 -8.291 1.00 0.00 C ATOM 689 CG GLN A 49 -6.746 -7.546 -9.247 1.00 0.00 C ATOM 690 CD GLN A 49 -7.393 -6.635 -10.271 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.707 -5.945 -11.026 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.720 -6.627 -10.303 1.00 0.00 N ATOM 0 H GLN A 49 -7.017 -7.264 -6.023 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.882 -8.583 -7.567 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.376 -5.952 -7.868 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.992 -6.387 -8.851 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.173 -8.316 -9.763 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.523 -8.055 -8.677 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.249 -7.215 -9.659 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.210 -6.033 -10.972 1.00 0.00 H new ATOM 701 N ASN A 50 -4.002 -7.255 -5.140 1.00 0.00 N ATOM 702 CA ASN A 50 -2.972 -6.621 -4.325 1.00 0.00 C ATOM 703 C ASN A 50 -1.721 -7.493 -4.255 1.00 0.00 C ATOM 704 O ASN A 50 -1.796 -8.717 -4.368 1.00 0.00 O ATOM 705 CB ASN A 50 -3.501 -6.354 -2.915 1.00 0.00 C ATOM 706 CG ASN A 50 -2.834 -5.157 -2.264 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.760 -4.078 -2.852 1.00 0.00 O ATOM 708 ND2 ASN A 50 -2.344 -5.344 -1.044 1.00 0.00 N ATOM 0 H ASN A 50 -4.556 -7.957 -4.649 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.707 -5.672 -4.792 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.577 -6.187 -2.959 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.340 -7.237 -2.296 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.884 -4.576 -0.556 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.428 -6.256 -0.595 1.00 0.00 H new ATOM 715 N THR A 51 -0.571 -6.854 -4.066 1.00 0.00 N ATOM 716 CA THR A 51 0.696 -7.570 -3.981 1.00 0.00 C ATOM 717 C THR A 51 1.008 -7.966 -2.542 1.00 0.00 C ATOM 718 O THR A 51 1.775 -8.897 -2.298 1.00 0.00 O ATOM 719 CB THR A 51 1.858 -6.722 -4.531 1.00 0.00 C ATOM 720 OG1 THR A 51 2.112 -5.614 -3.660 1.00 0.00 O ATOM 721 CG2 THR A 51 1.542 -6.211 -5.929 1.00 0.00 C ATOM 0 H THR A 51 -0.491 -5.842 -3.969 1.00 0.00 H new ATOM 0 HA THR A 51 0.593 -8.469 -4.588 1.00 0.00 H new ATOM 0 HB THR A 51 2.745 -7.354 -4.584 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.947 -5.175 -3.925 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.378 -5.615 -6.296 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.378 -7.057 -6.597 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.643 -5.595 -5.897 1.00 0.00 H new ATOM 729 N ASP A 52 0.407 -7.255 -1.595 1.00 0.00 N ATOM 730 CA ASP A 52 0.620 -7.534 -0.179 1.00 0.00 C ATOM 731 C ASP A 52 -0.384 -8.565 0.328 1.00 0.00 C ATOM 732 O ASP A 52 -1.573 -8.277 0.459 1.00 0.00 O ATOM 733 CB ASP A 52 0.505 -6.247 0.640 1.00 0.00 C ATOM 734 CG ASP A 52 1.016 -6.415 2.057 1.00 0.00 C ATOM 735 OD1 ASP A 52 1.678 -7.438 2.332 1.00 0.00 O ATOM 736 OD2 ASP A 52 0.754 -5.524 2.891 1.00 0.00 O ATOM 0 H ASP A 52 -0.231 -6.482 -1.781 1.00 0.00 H new ATOM 0 HA ASP A 52 1.624 -7.941 -0.061 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.067 -5.454 0.146 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.537 -5.930 0.668 1.00 0.00 H new ATOM 741 N VAL A 53 0.104 -9.769 0.611 1.00 0.00 N ATOM 742 CA VAL A 53 -0.750 -10.843 1.104 1.00 0.00 C ATOM 743 C VAL A 53 -1.506 -10.414 2.356 1.00 0.00 C ATOM 744 O VAL A 53 -2.577 -10.940 2.656 1.00 0.00 O ATOM 745 CB VAL A 53 0.068 -12.110 1.420 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.791 -12.603 0.176 1.00 0.00 C ATOM 747 CG2 VAL A 53 1.053 -11.839 2.547 1.00 0.00 C ATOM 0 H VAL A 53 1.086 -10.025 0.507 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.464 -11.068 0.312 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.617 -12.893 1.746 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.363 -13.498 0.419 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.062 -12.837 -0.600 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.467 -11.827 -0.184 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.623 -12.744 2.758 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.735 -11.042 2.251 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.508 -11.537 3.441 1.00 0.00 H new ATOM 757 N GLN A 54 -0.941 -9.455 3.082 1.00 0.00 N ATOM 758 CA GLN A 54 -1.563 -8.955 4.303 1.00 0.00 C ATOM 759 C GLN A 54 -2.859 -8.215 3.990 1.00 0.00 C ATOM 760 O GLN A 54 -3.737 -8.091 4.845 1.00 0.00 O ATOM 761 CB GLN A 54 -0.600 -8.028 5.048 1.00 0.00 C ATOM 762 CG GLN A 54 0.758 -8.654 5.320 1.00 0.00 C ATOM 763 CD GLN A 54 1.374 -8.170 6.618 1.00 0.00 C ATOM 764 OE1 GLN A 54 1.715 -6.994 6.756 1.00 0.00 O ATOM 765 NE2 GLN A 54 1.521 -9.075 7.578 1.00 0.00 N ATOM 0 H GLN A 54 -0.054 -9.009 2.847 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.798 -9.810 4.937 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.461 -7.118 4.465 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.052 -7.734 5.995 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.654 -9.738 5.354 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.432 -8.424 4.495 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.225 -10.038 7.421 1.00 0.00 H new ATOM 0 HE22 GLN A 54 1.930 -8.807 8.473 1.00 0.00 H new ATOM 774 N TYR A 55 -2.973 -7.726 2.760 1.00 0.00 N ATOM 775 CA TYR A 55 -4.161 -6.996 2.335 1.00 0.00 C ATOM 776 C TYR A 55 -4.495 -7.299 0.878 1.00 0.00 C ATOM 777 O TYR A 55 -4.659 -6.391 0.065 1.00 0.00 O ATOM 778 CB TYR A 55 -3.955 -5.491 2.520 1.00 0.00 C ATOM 779 CG TYR A 55 -3.523 -5.107 3.917 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.194 -5.208 4.308 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.445 -4.641 4.846 1.00 0.00 C ATOM 782 CE1 TYR A 55 -1.795 -4.859 5.583 1.00 0.00 C ATOM 783 CE2 TYR A 55 -4.055 -4.287 6.124 1.00 0.00 C ATOM 784 CZ TYR A 55 -2.729 -4.398 6.487 1.00 0.00 C ATOM 785 OH TYR A 55 -2.336 -4.048 7.759 1.00 0.00 O ATOM 0 H TYR A 55 -2.257 -7.822 2.040 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.996 -7.321 2.956 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.205 -5.145 1.809 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.884 -4.973 2.281 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.459 -5.566 3.602 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.484 -4.554 4.565 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.758 -4.947 5.871 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.784 -3.926 6.834 1.00 0.00 H new ATOM 0 HH TYR A 55 -3.115 -3.743 8.270 1.00 0.00 H new ATOM 795 N ASN A 56 -4.595 -8.585 0.556 1.00 0.00 N ATOM 796 CA ASN A 56 -4.910 -9.010 -0.803 1.00 0.00 C ATOM 797 C ASN A 56 -6.307 -9.618 -0.873 1.00 0.00 C ATOM 798 O ASN A 56 -6.618 -10.381 -1.789 1.00 0.00 O ATOM 799 CB ASN A 56 -3.875 -10.024 -1.295 1.00 0.00 C ATOM 800 CG ASN A 56 -4.203 -11.441 -0.863 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.782 -12.215 -1.625 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.833 -11.785 0.365 1.00 0.00 N ATOM 0 H ASN A 56 -4.463 -9.350 1.217 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.883 -8.131 -1.447 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.818 -9.983 -2.383 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.891 -9.749 -0.914 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.027 -12.725 0.712 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.355 -11.110 0.962 1.00 0.00 H new ATOM 809 N ARG A 57 -7.145 -9.275 0.099 1.00 0.00 N ATOM 810 CA ARG A 57 -8.509 -9.788 0.148 1.00 0.00 C ATOM 811 C ARG A 57 -9.499 -8.669 0.461 1.00 0.00 C ATOM 812 O ARG A 57 -9.141 -7.660 1.068 1.00 0.00 O ATOM 813 CB ARG A 57 -8.624 -10.893 1.200 1.00 0.00 C ATOM 814 CG ARG A 57 -7.673 -12.055 0.967 1.00 0.00 C ATOM 815 CD ARG A 57 -8.424 -13.325 0.597 1.00 0.00 C ATOM 816 NE ARG A 57 -7.542 -14.487 0.544 1.00 0.00 N ATOM 817 CZ ARG A 57 -7.904 -15.663 0.042 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.125 -15.830 -0.447 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.044 -16.673 0.029 1.00 0.00 N ATOM 0 H ARG A 57 -6.904 -8.644 0.863 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.750 -10.201 -0.831 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.430 -10.467 2.185 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.647 -11.268 1.211 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.973 -11.800 0.171 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.083 -12.229 1.867 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.215 -13.503 1.325 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.906 -13.192 -0.371 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.596 -14.391 0.913 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.788 -15.055 -0.438 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.401 -16.733 -0.832 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.104 -16.547 0.405 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.323 -17.575 -0.356 1.00 0.00 H new ATOM 833 N CYS A 58 -10.746 -8.855 0.040 1.00 0.00 N ATOM 834 CA CYS A 58 -11.788 -7.863 0.274 1.00 0.00 C ATOM 835 C CYS A 58 -12.364 -7.999 1.680 1.00 0.00 C ATOM 836 O CYS A 58 -13.238 -7.230 2.081 1.00 0.00 O ATOM 837 CB CYS A 58 -12.904 -8.011 -0.763 1.00 0.00 C ATOM 838 SG CYS A 58 -12.493 -7.326 -2.400 1.00 0.00 S ATOM 0 H CYS A 58 -11.059 -9.684 -0.465 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.341 -6.874 0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.145 -9.068 -0.873 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.801 -7.517 -0.389 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.549 -6.441 -2.276 1.00 0.00 H new ATOM 843 N ASP A 59 -11.869 -8.982 2.423 1.00 0.00 N ATOM 844 CA ASP A 59 -12.333 -9.219 3.785 1.00 0.00 C ATOM 845 C ASP A 59 -11.379 -8.597 4.800 1.00 0.00 C ATOM 846 O ASP A 59 -11.770 -8.289 5.927 1.00 0.00 O ATOM 847 CB ASP A 59 -12.468 -10.720 4.047 1.00 0.00 C ATOM 848 CG ASP A 59 -13.437 -11.027 5.172 1.00 0.00 C ATOM 849 OD1 ASP A 59 -14.452 -10.309 5.292 1.00 0.00 O ATOM 850 OD2 ASP A 59 -13.180 -11.983 5.933 1.00 0.00 O ATOM 0 H ASP A 59 -11.146 -9.628 2.105 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.310 -8.749 3.896 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.804 -11.216 3.136 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.489 -11.133 4.292 1.00 0.00 H new ATOM 855 N ILE A 60 -10.127 -8.416 4.394 1.00 0.00 N ATOM 856 CA ILE A 60 -9.118 -7.831 5.268 1.00 0.00 C ATOM 857 C ILE A 60 -9.377 -6.344 5.489 1.00 0.00 C ATOM 858 O ILE A 60 -9.507 -5.564 4.545 1.00 0.00 O ATOM 859 CB ILE A 60 -7.701 -8.013 4.693 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.391 -9.499 4.501 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.671 -7.366 5.606 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.250 -9.760 3.543 1.00 0.00 C ATOM 0 H ILE A 60 -9.787 -8.666 3.465 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.185 -8.355 6.221 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.655 -7.523 3.721 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.150 -9.939 5.469 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.285 -10.004 4.135 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.675 -7.503 5.186 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.883 -6.301 5.696 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.716 -7.830 6.591 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.087 -10.834 3.456 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.496 -9.350 2.564 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.344 -9.284 3.918 1.00 0.00 H new ATOM 874 N PRO A 61 -9.452 -5.940 6.766 1.00 0.00 N ATOM 875 CA PRO A 61 -9.694 -4.544 7.142 1.00 0.00 C ATOM 876 C PRO A 61 -8.505 -3.644 6.825 1.00 0.00 C ATOM 877 O PRO A 61 -7.383 -4.120 6.655 1.00 0.00 O ATOM 878 CB PRO A 61 -9.921 -4.618 8.654 1.00 0.00 C ATOM 879 CG PRO A 61 -9.197 -5.846 9.086 1.00 0.00 C ATOM 880 CD PRO A 61 -9.306 -6.816 7.941 1.00 0.00 C ATOM 0 HA PRO A 61 -10.531 -4.113 6.592 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.533 -3.732 9.156 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.983 -4.680 8.892 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -8.154 -5.625 9.312 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.638 -6.261 9.992 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.421 -7.448 7.864 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.163 -7.480 8.057 1.00 0.00 H new ATOM 888 N GLU A 62 -8.759 -2.342 6.746 1.00 0.00 N ATOM 889 CA GLU A 62 -7.707 -1.376 6.448 1.00 0.00 C ATOM 890 C GLU A 62 -6.707 -1.290 7.597 1.00 0.00 C ATOM 891 O GLU A 62 -7.056 -1.516 8.756 1.00 0.00 O ATOM 892 CB GLU A 62 -8.313 0.004 6.180 1.00 0.00 C ATOM 893 CG GLU A 62 -9.242 0.037 4.979 1.00 0.00 C ATOM 894 CD GLU A 62 -10.166 1.240 4.989 1.00 0.00 C ATOM 895 OE1 GLU A 62 -9.667 2.373 4.825 1.00 0.00 O ATOM 896 OE2 GLU A 62 -11.388 1.048 5.162 1.00 0.00 O ATOM 0 H GLU A 62 -9.683 -1.932 6.884 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.180 -1.713 5.555 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.863 0.328 7.063 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.507 0.722 6.025 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.648 0.047 4.065 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.839 -0.875 4.961 1.00 0.00 H new ATOM 903 N GLU A 63 -5.462 -0.962 7.267 1.00 0.00 N ATOM 904 CA GLU A 63 -4.410 -0.848 8.271 1.00 0.00 C ATOM 905 C GLU A 63 -4.667 0.339 9.195 1.00 0.00 C ATOM 906 O GLU A 63 -5.009 0.168 10.365 1.00 0.00 O ATOM 907 CB GLU A 63 -3.045 -0.697 7.597 1.00 0.00 C ATOM 908 CG GLU A 63 -1.883 -0.666 8.575 1.00 0.00 C ATOM 909 CD GLU A 63 -0.730 0.189 8.085 1.00 0.00 C ATOM 910 OE1 GLU A 63 -0.730 0.555 6.891 1.00 0.00 O ATOM 911 OE2 GLU A 63 0.171 0.491 8.895 1.00 0.00 O ATOM 0 H GLU A 63 -5.157 -0.771 6.313 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.413 -1.760 8.869 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -2.900 -1.522 6.900 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -3.039 0.221 7.010 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -2.231 -0.284 9.535 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -1.529 -1.683 8.746 1.00 0.00 H new