USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 375 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 Single : A 20 ASN : amide:sc= -15.8! C(o=-16!,f=-15!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 39:sc= 1.29 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -3.34! C(o=-3.3!,f=-6.7!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc= -0.13 K(o=-0.13,f=-2!) USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.0151 X(o=-0.015,f=0) USER MOD ----------------------------------------------------------------- ATOM 203 N VAL A 17 1.899 8.376 -0.488 1.00 0.00 N ATOM 204 CA VAL A 17 2.486 7.857 0.741 1.00 0.00 C ATOM 205 C VAL A 17 3.999 7.720 0.611 1.00 0.00 C ATOM 206 O VAL A 17 4.751 8.222 1.446 1.00 0.00 O ATOM 207 CB VAL A 17 1.888 6.488 1.115 1.00 0.00 C ATOM 208 CG1 VAL A 17 0.395 6.612 1.379 1.00 0.00 C ATOM 209 CG2 VAL A 17 2.161 5.470 0.018 1.00 0.00 C ATOM 0 HA VAL A 17 2.255 8.573 1.529 1.00 0.00 H new ATOM 0 HB VAL A 17 2.367 6.139 2.030 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.010 5.635 1.642 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.227 7.308 2.201 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.103 6.983 0.483 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.731 4.508 0.299 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.710 5.810 -0.914 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.237 5.361 -0.118 1.00 0.00 H new ATOM 219 N GLU A 18 4.438 7.036 -0.441 1.00 0.00 N ATOM 220 CA GLU A 18 5.862 6.833 -0.679 1.00 0.00 C ATOM 221 C GLU A 18 6.123 6.465 -2.137 1.00 0.00 C ATOM 222 O GLU A 18 5.223 6.055 -2.871 1.00 0.00 O ATOM 223 CB GLU A 18 6.404 5.736 0.239 1.00 0.00 C ATOM 224 CG GLU A 18 6.943 6.260 1.560 1.00 0.00 C ATOM 225 CD GLU A 18 5.888 6.293 2.649 1.00 0.00 C ATOM 226 OE1 GLU A 18 5.068 5.353 2.708 1.00 0.00 O ATOM 227 OE2 GLU A 18 5.882 7.258 3.441 1.00 0.00 O ATOM 0 H GLU A 18 3.828 6.614 -1.141 1.00 0.00 H new ATOM 0 HA GLU A 18 6.377 7.768 -0.460 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.610 5.017 0.440 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.198 5.198 -0.280 1.00 0.00 H new ATOM 0 HG2 GLU A 18 7.774 5.633 1.883 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.340 7.265 1.413 1.00 0.00 H new ATOM 234 N PRO A 19 7.384 6.616 -2.569 1.00 0.00 N ATOM 235 CA PRO A 19 7.793 6.305 -3.942 1.00 0.00 C ATOM 236 C PRO A 19 7.770 4.808 -4.229 1.00 0.00 C ATOM 237 O PRO A 19 8.161 4.367 -5.309 1.00 0.00 O ATOM 238 CB PRO A 19 9.225 6.841 -4.015 1.00 0.00 C ATOM 239 CG PRO A 19 9.710 6.819 -2.606 1.00 0.00 C ATOM 240 CD PRO A 19 8.507 7.100 -1.749 1.00 0.00 C ATOM 0 HA PRO A 19 7.120 6.746 -4.677 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.848 6.219 -4.658 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.250 7.850 -4.426 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.148 5.852 -2.359 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.485 7.569 -2.448 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.562 6.577 -0.794 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.412 8.163 -1.525 1.00 0.00 H new ATOM 248 N ASN A 20 7.307 4.030 -3.255 1.00 0.00 N ATOM 249 CA ASN A 20 7.233 2.581 -3.404 1.00 0.00 C ATOM 250 C ASN A 20 5.953 2.174 -4.127 1.00 0.00 C ATOM 251 O ASN A 20 5.438 1.073 -3.927 1.00 0.00 O ATOM 252 CB ASN A 20 7.297 1.903 -2.034 1.00 0.00 C ATOM 253 CG ASN A 20 8.712 1.818 -1.496 1.00 0.00 C ATOM 254 OD1 ASN A 20 9.145 0.769 -1.019 1.00 0.00 O ATOM 255 ND2 ASN A 20 9.440 2.926 -1.571 1.00 0.00 N ATOM 0 H ASN A 20 6.978 4.379 -2.355 1.00 0.00 H new ATOM 0 HA ASN A 20 8.085 2.257 -4.002 1.00 0.00 H new ATOM 0 HB2 ASN A 20 6.676 2.455 -1.329 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.879 0.899 -2.109 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.400 2.930 -1.225 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.040 3.773 -1.975 1.00 0.00 H new ATOM 262 N ASP A 21 5.444 3.068 -4.968 1.00 0.00 N ATOM 263 CA ASP A 21 4.225 2.801 -5.722 1.00 0.00 C ATOM 264 C ASP A 21 4.266 1.411 -6.348 1.00 0.00 C ATOM 265 O ASP A 21 3.265 0.693 -6.361 1.00 0.00 O ATOM 266 CB ASP A 21 4.032 3.858 -6.811 1.00 0.00 C ATOM 267 CG ASP A 21 2.974 3.462 -7.822 1.00 0.00 C ATOM 268 OD1 ASP A 21 1.827 3.193 -7.406 1.00 0.00 O ATOM 269 OD2 ASP A 21 3.293 3.421 -9.028 1.00 0.00 O ATOM 0 H ASP A 21 5.857 3.984 -5.145 1.00 0.00 H new ATOM 0 HA ASP A 21 3.383 2.844 -5.031 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.752 4.805 -6.349 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.979 4.022 -7.326 1.00 0.00 H new ATOM 274 N THR A 22 5.431 1.035 -6.867 1.00 0.00 N ATOM 275 CA THR A 22 5.603 -0.268 -7.497 1.00 0.00 C ATOM 276 C THR A 22 4.802 -1.341 -6.767 1.00 0.00 C ATOM 277 O THR A 22 4.282 -2.271 -7.386 1.00 0.00 O ATOM 278 CB THR A 22 7.085 -0.685 -7.531 1.00 0.00 C ATOM 279 OG1 THR A 22 7.776 0.046 -8.550 1.00 0.00 O ATOM 280 CG2 THR A 22 7.222 -2.178 -7.789 1.00 0.00 C ATOM 0 H THR A 22 6.270 1.615 -6.863 1.00 0.00 H new ATOM 0 HA THR A 22 5.236 -0.176 -8.519 1.00 0.00 H new ATOM 0 HB THR A 22 7.525 -0.459 -6.560 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.718 -0.224 -8.564 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.278 -2.448 -7.809 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.720 -2.732 -6.996 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.766 -2.425 -8.748 1.00 0.00 H new ATOM 288 N LEU A 23 4.705 -1.206 -5.449 1.00 0.00 N ATOM 289 CA LEU A 23 3.966 -2.164 -4.634 1.00 0.00 C ATOM 290 C LEU A 23 2.474 -2.111 -4.950 1.00 0.00 C ATOM 291 O LEU A 23 1.837 -3.143 -5.156 1.00 0.00 O ATOM 292 CB LEU A 23 4.194 -1.883 -3.148 1.00 0.00 C ATOM 293 CG LEU A 23 5.492 -2.432 -2.554 1.00 0.00 C ATOM 294 CD1 LEU A 23 6.678 -2.069 -3.434 1.00 0.00 C ATOM 295 CD2 LEU A 23 5.694 -1.907 -1.140 1.00 0.00 C ATOM 0 H LEU A 23 5.129 -0.443 -4.922 1.00 0.00 H new ATOM 0 HA LEU A 23 4.334 -3.163 -4.869 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.176 -0.804 -2.996 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.357 -2.298 -2.587 1.00 0.00 H new ATOM 0 HG LEU A 23 5.418 -3.519 -2.510 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.592 -2.468 -2.995 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.537 -2.494 -4.428 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.756 -0.984 -3.511 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.622 -2.307 -0.732 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.746 -0.818 -1.160 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.858 -2.219 -0.513 1.00 0.00 H new ATOM 307 N GLU A 24 1.925 -0.900 -4.987 1.00 0.00 N ATOM 308 CA GLU A 24 0.509 -0.713 -5.279 1.00 0.00 C ATOM 309 C GLU A 24 0.017 -1.757 -6.278 1.00 0.00 C ATOM 310 O GLU A 24 -1.099 -2.265 -6.164 1.00 0.00 O ATOM 311 CB GLU A 24 0.260 0.693 -5.830 1.00 0.00 C ATOM 312 CG GLU A 24 -1.177 1.162 -5.674 1.00 0.00 C ATOM 313 CD GLU A 24 -1.313 2.668 -5.777 1.00 0.00 C ATOM 314 OE1 GLU A 24 -0.794 3.374 -4.888 1.00 0.00 O ATOM 315 OE2 GLU A 24 -1.939 3.141 -6.749 1.00 0.00 O ATOM 0 H GLU A 24 2.439 -0.035 -4.819 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.046 -0.835 -4.349 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.920 1.396 -5.321 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.527 0.713 -6.887 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.794 0.692 -6.440 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.560 0.831 -4.709 1.00 0.00 H new ATOM 322 N LYS A 25 0.857 -2.072 -7.257 1.00 0.00 N ATOM 323 CA LYS A 25 0.511 -3.055 -8.277 1.00 0.00 C ATOM 324 C LYS A 25 0.435 -4.456 -7.679 1.00 0.00 C ATOM 325 O LYS A 25 -0.642 -5.045 -7.585 1.00 0.00 O ATOM 326 CB LYS A 25 1.538 -3.028 -9.411 1.00 0.00 C ATOM 327 CG LYS A 25 1.323 -1.895 -10.399 1.00 0.00 C ATOM 328 CD LYS A 25 2.591 -1.587 -11.179 1.00 0.00 C ATOM 329 CE LYS A 25 2.655 -0.122 -11.582 1.00 0.00 C ATOM 330 NZ LYS A 25 1.597 0.228 -12.569 1.00 0.00 N ATOM 0 H LYS A 25 1.784 -1.660 -7.366 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.469 -2.796 -8.677 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.537 -2.941 -8.983 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.501 -3.977 -9.946 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.524 -2.161 -11.091 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.997 -1.002 -9.865 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.462 -1.837 -10.573 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.632 -2.213 -12.070 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.546 0.504 -10.696 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.635 0.095 -12.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.674 1.235 -12.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.716 -0.351 -13.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.661 0.045 -12.154 1.00 0.00 H new ATOM 344 N VAL A 26 1.586 -4.985 -7.273 1.00 0.00 N ATOM 345 CA VAL A 26 1.649 -6.316 -6.681 1.00 0.00 C ATOM 346 C VAL A 26 0.529 -6.521 -5.668 1.00 0.00 C ATOM 347 O VAL A 26 -0.027 -7.613 -5.553 1.00 0.00 O ATOM 348 CB VAL A 26 3.003 -6.558 -5.988 1.00 0.00 C ATOM 349 CG1 VAL A 26 2.920 -6.199 -4.513 1.00 0.00 C ATOM 350 CG2 VAL A 26 3.444 -8.002 -6.170 1.00 0.00 C ATOM 0 H VAL A 26 2.487 -4.512 -7.344 1.00 0.00 H new ATOM 0 HA VAL A 26 1.533 -7.030 -7.496 1.00 0.00 H new ATOM 0 HB VAL A 26 3.749 -5.913 -6.452 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.886 -6.377 -4.040 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.653 -5.147 -4.409 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.161 -6.815 -4.031 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.402 -8.155 -5.674 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.699 -8.668 -5.734 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.547 -8.220 -7.233 1.00 0.00 H new ATOM 360 N PHE A 27 0.200 -5.462 -4.936 1.00 0.00 N ATOM 361 CA PHE A 27 -0.855 -5.525 -3.931 1.00 0.00 C ATOM 362 C PHE A 27 -2.143 -6.083 -4.530 1.00 0.00 C ATOM 363 O PHE A 27 -2.776 -6.969 -3.954 1.00 0.00 O ATOM 364 CB PHE A 27 -1.113 -4.136 -3.343 1.00 0.00 C ATOM 365 CG PHE A 27 -2.241 -4.104 -2.352 1.00 0.00 C ATOM 366 CD1 PHE A 27 -3.546 -4.328 -2.761 1.00 0.00 C ATOM 367 CD2 PHE A 27 -1.998 -3.851 -1.012 1.00 0.00 C ATOM 368 CE1 PHE A 27 -4.586 -4.299 -1.852 1.00 0.00 C ATOM 369 CE2 PHE A 27 -3.034 -3.821 -0.098 1.00 0.00 C ATOM 370 CZ PHE A 27 -4.330 -4.046 -0.519 1.00 0.00 C ATOM 0 H PHE A 27 0.649 -4.550 -5.020 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.525 -6.193 -3.135 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.204 -3.781 -2.858 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.333 -3.442 -4.154 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.752 -4.528 -3.802 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.986 -3.675 -0.677 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.599 -4.474 -2.184 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.831 -3.622 0.944 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.142 -4.024 0.193 1.00 0.00 H new ATOM 380 N VAL A 28 -2.527 -5.557 -5.689 1.00 0.00 N ATOM 381 CA VAL A 28 -3.738 -6.002 -6.367 1.00 0.00 C ATOM 382 C VAL A 28 -3.405 -6.851 -7.589 1.00 0.00 C ATOM 383 O VAL A 28 -4.288 -7.212 -8.366 1.00 0.00 O ATOM 384 CB VAL A 28 -4.606 -4.808 -6.806 1.00 0.00 C ATOM 385 CG1 VAL A 28 -3.796 -3.844 -7.659 1.00 0.00 C ATOM 386 CG2 VAL A 28 -5.837 -5.292 -7.558 1.00 0.00 C ATOM 0 H VAL A 28 -2.016 -4.822 -6.178 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.297 -6.605 -5.652 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.938 -4.276 -5.915 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.426 -3.007 -7.960 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.949 -3.472 -7.083 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.432 -4.361 -8.547 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.439 -4.435 -7.861 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.527 -5.849 -8.443 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.428 -5.940 -6.910 1.00 0.00 H new ATOM 396 N SER A 29 -2.124 -7.165 -7.752 1.00 0.00 N ATOM 397 CA SER A 29 -1.672 -7.969 -8.882 1.00 0.00 C ATOM 398 C SER A 29 -1.411 -9.410 -8.453 1.00 0.00 C ATOM 399 O SER A 29 -1.862 -10.354 -9.101 1.00 0.00 O ATOM 400 CB SER A 29 -0.403 -7.367 -9.488 1.00 0.00 C ATOM 401 OG SER A 29 -0.300 -7.677 -10.867 1.00 0.00 O ATOM 0 H SER A 29 -1.381 -6.875 -7.116 1.00 0.00 H new ATOM 0 HA SER A 29 -2.460 -7.969 -9.635 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.410 -6.285 -9.355 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.472 -7.747 -8.960 1.00 0.00 H new ATOM 0 HG SER A 29 0.518 -7.280 -11.231 1.00 0.00 H new ATOM 407 N VAL A 30 -0.678 -9.571 -7.356 1.00 0.00 N ATOM 408 CA VAL A 30 -0.356 -10.896 -6.839 1.00 0.00 C ATOM 409 C VAL A 30 -1.096 -11.171 -5.535 1.00 0.00 C ATOM 410 O VAL A 30 -1.682 -12.239 -5.354 1.00 0.00 O ATOM 411 CB VAL A 30 1.158 -11.053 -6.600 1.00 0.00 C ATOM 412 CG1 VAL A 30 1.945 -10.466 -7.762 1.00 0.00 C ATOM 413 CG2 VAL A 30 1.560 -10.398 -5.287 1.00 0.00 C ATOM 0 H VAL A 30 -0.296 -8.800 -6.808 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.674 -11.616 -7.593 1.00 0.00 H new ATOM 0 HB VAL A 30 1.391 -12.116 -6.535 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.012 -10.586 -7.576 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.677 -10.985 -8.682 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.711 -9.406 -7.862 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.632 -10.518 -5.134 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.315 -9.336 -5.320 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.021 -10.869 -4.465 1.00 0.00 H new ATOM 423 N THR A 31 -1.067 -10.200 -4.628 1.00 0.00 N ATOM 424 CA THR A 31 -1.735 -10.338 -3.339 1.00 0.00 C ATOM 425 C THR A 31 -1.651 -9.045 -2.536 1.00 0.00 C ATOM 426 O THR A 31 -0.669 -8.308 -2.627 1.00 0.00 O ATOM 427 CB THR A 31 -1.126 -11.485 -2.511 1.00 0.00 C ATOM 428 OG1 THR A 31 -1.951 -11.759 -1.373 1.00 0.00 O ATOM 429 CG2 THR A 31 0.280 -11.132 -2.050 1.00 0.00 C ATOM 0 H THR A 31 -0.588 -9.309 -4.762 1.00 0.00 H new ATOM 0 HA THR A 31 -2.780 -10.566 -3.547 1.00 0.00 H new ATOM 0 HB THR A 31 -1.073 -12.371 -3.143 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.558 -12.491 -0.853 1.00 0.00 H new ATOM 0 HG21 THR A 31 0.690 -11.957 -1.467 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.913 -10.952 -2.919 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.246 -10.234 -1.433 1.00 0.00 H new ATOM 437 N LYS A 32 -2.686 -8.776 -1.747 1.00 0.00 N ATOM 438 CA LYS A 32 -2.729 -7.572 -0.925 1.00 0.00 C ATOM 439 C LYS A 32 -1.854 -7.729 0.314 1.00 0.00 C ATOM 440 O LYS A 32 -1.202 -6.779 0.749 1.00 0.00 O ATOM 441 CB LYS A 32 -4.169 -7.265 -0.510 1.00 0.00 C ATOM 442 CG LYS A 32 -5.133 -7.170 -1.680 1.00 0.00 C ATOM 443 CD LYS A 32 -6.449 -6.531 -1.269 1.00 0.00 C ATOM 444 CE LYS A 32 -7.288 -6.153 -2.480 1.00 0.00 C ATOM 445 NZ LYS A 32 -8.162 -7.275 -2.921 1.00 0.00 N ATOM 0 H LYS A 32 -3.506 -9.376 -1.659 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.344 -6.742 -1.518 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.515 -8.041 0.172 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.187 -6.325 0.041 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.678 -6.586 -2.480 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.321 -8.167 -2.080 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.009 -7.222 -0.639 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.251 -5.642 -0.670 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -7.903 -5.286 -2.239 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.632 -5.860 -3.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.718 -6.978 -3.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.574 -8.094 -3.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.806 -7.538 -2.148 1.00 0.00 H new ATOM 459 N TYR A 33 -1.843 -8.932 0.877 1.00 0.00 N ATOM 460 CA TYR A 33 -1.048 -9.212 2.067 1.00 0.00 C ATOM 461 C TYR A 33 0.117 -10.140 1.738 1.00 0.00 C ATOM 462 O TYR A 33 0.042 -11.357 1.908 1.00 0.00 O ATOM 463 CB TYR A 33 -1.923 -9.839 3.154 1.00 0.00 C ATOM 464 CG TYR A 33 -3.071 -8.957 3.591 1.00 0.00 C ATOM 465 CD1 TYR A 33 -4.171 -8.756 2.767 1.00 0.00 C ATOM 466 CD2 TYR A 33 -3.056 -8.326 4.829 1.00 0.00 C ATOM 467 CE1 TYR A 33 -5.222 -7.951 3.161 1.00 0.00 C ATOM 468 CE2 TYR A 33 -4.103 -7.521 5.233 1.00 0.00 C ATOM 469 CZ TYR A 33 -5.183 -7.335 4.395 1.00 0.00 C ATOM 470 OH TYR A 33 -6.229 -6.534 4.793 1.00 0.00 O ATOM 0 H TYR A 33 -2.376 -9.729 0.529 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.644 -8.268 2.434 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.322 -10.785 2.787 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.303 -10.069 4.020 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.205 -9.238 1.801 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.211 -8.468 5.487 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -6.069 -7.805 2.507 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.076 -7.040 6.200 1.00 0.00 H new ATOM 0 HH TYR A 33 -6.046 -6.177 5.687 1.00 0.00 H new ATOM 480 N PRO A 34 1.222 -9.552 1.256 1.00 0.00 N ATOM 481 CA PRO A 34 2.426 -10.306 0.893 1.00 0.00 C ATOM 482 C PRO A 34 3.142 -10.875 2.113 1.00 0.00 C ATOM 483 O PRO A 34 2.787 -10.571 3.252 1.00 0.00 O ATOM 484 CB PRO A 34 3.302 -9.262 0.197 1.00 0.00 C ATOM 485 CG PRO A 34 2.853 -7.957 0.757 1.00 0.00 C ATOM 486 CD PRO A 34 1.381 -8.106 1.027 1.00 0.00 C ATOM 0 HA PRO A 34 2.194 -11.170 0.271 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.359 -9.436 0.397 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.172 -9.294 -0.885 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.395 -7.718 1.672 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.041 -7.145 0.054 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.071 -7.525 1.895 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.781 -7.764 0.184 1.00 0.00 H new ATOM 494 N ASP A 35 4.153 -11.702 1.867 1.00 0.00 N ATOM 495 CA ASP A 35 4.921 -12.313 2.946 1.00 0.00 C ATOM 496 C ASP A 35 6.417 -12.118 2.726 1.00 0.00 C ATOM 497 O ASP A 35 6.849 -11.735 1.639 1.00 0.00 O ATOM 498 CB ASP A 35 4.598 -13.804 3.050 1.00 0.00 C ATOM 499 CG ASP A 35 4.790 -14.342 4.454 1.00 0.00 C ATOM 500 OD1 ASP A 35 4.189 -13.779 5.393 1.00 0.00 O ATOM 501 OD2 ASP A 35 5.542 -15.326 4.615 1.00 0.00 O ATOM 0 H ASP A 35 4.459 -11.964 0.930 1.00 0.00 H new ATOM 0 HA ASP A 35 4.643 -11.823 3.879 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.567 -13.972 2.738 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.234 -14.359 2.361 1.00 0.00 H new ATOM 506 N GLU A 36 7.203 -12.382 3.765 1.00 0.00 N ATOM 507 CA GLU A 36 8.651 -12.234 3.684 1.00 0.00 C ATOM 508 C GLU A 36 9.167 -12.665 2.314 1.00 0.00 C ATOM 509 O GLU A 36 9.999 -11.988 1.709 1.00 0.00 O ATOM 510 CB GLU A 36 9.333 -13.056 4.780 1.00 0.00 C ATOM 511 CG GLU A 36 10.850 -13.046 4.694 1.00 0.00 C ATOM 512 CD GLU A 36 11.482 -14.226 5.405 1.00 0.00 C ATOM 513 OE1 GLU A 36 10.803 -15.263 5.555 1.00 0.00 O ATOM 514 OE2 GLU A 36 12.658 -14.113 5.812 1.00 0.00 O ATOM 0 H GLU A 36 6.861 -12.699 4.672 1.00 0.00 H new ATOM 0 HA GLU A 36 8.891 -11.180 3.828 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.030 -12.670 5.753 1.00 0.00 H new ATOM 0 HB3 GLU A 36 8.981 -14.086 4.722 1.00 0.00 H new ATOM 0 HG2 GLU A 36 11.151 -13.054 3.646 1.00 0.00 H new ATOM 0 HG3 GLU A 36 11.229 -12.120 5.127 1.00 0.00 H new ATOM 521 N LYS A 37 8.668 -13.797 1.830 1.00 0.00 N ATOM 522 CA LYS A 37 9.075 -14.321 0.532 1.00 0.00 C ATOM 523 C LYS A 37 9.159 -13.204 -0.503 1.00 0.00 C ATOM 524 O LYS A 37 10.191 -13.019 -1.148 1.00 0.00 O ATOM 525 CB LYS A 37 8.093 -15.395 0.061 1.00 0.00 C ATOM 526 CG LYS A 37 8.404 -16.782 0.597 1.00 0.00 C ATOM 527 CD LYS A 37 9.667 -17.350 -0.027 1.00 0.00 C ATOM 528 CE LYS A 37 9.739 -18.861 0.139 1.00 0.00 C ATOM 529 NZ LYS A 37 10.168 -19.248 1.511 1.00 0.00 N ATOM 0 H LYS A 37 7.980 -14.370 2.318 1.00 0.00 H new ATOM 0 HA LYS A 37 10.064 -14.766 0.642 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.086 -15.114 0.368 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.097 -15.426 -1.029 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.520 -16.737 1.680 1.00 0.00 H new ATOM 0 HG3 LYS A 37 7.565 -17.448 0.394 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.696 -17.097 -1.087 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.541 -16.890 0.434 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.762 -19.297 -0.073 1.00 0.00 H new ATOM 0 HE3 LYS A 37 10.437 -19.274 -0.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.205 -20.285 1.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.111 -18.854 1.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.489 -18.876 2.205 1.00 0.00 H new ATOM 543 N ARG A 38 8.067 -12.462 -0.656 1.00 0.00 N ATOM 544 CA ARG A 38 8.018 -11.363 -1.613 1.00 0.00 C ATOM 545 C ARG A 38 8.906 -10.207 -1.160 1.00 0.00 C ATOM 546 O ARG A 38 9.702 -9.680 -1.938 1.00 0.00 O ATOM 547 CB ARG A 38 6.578 -10.875 -1.788 1.00 0.00 C ATOM 548 CG ARG A 38 6.319 -10.213 -3.131 1.00 0.00 C ATOM 549 CD ARG A 38 4.835 -10.191 -3.464 1.00 0.00 C ATOM 550 NE ARG A 38 4.409 -11.411 -4.145 1.00 0.00 N ATOM 551 CZ ARG A 38 4.807 -11.749 -5.366 1.00 0.00 C ATOM 552 NH1 ARG A 38 5.638 -10.964 -6.037 1.00 0.00 N ATOM 553 NH2 ARG A 38 4.375 -12.876 -5.918 1.00 0.00 N ATOM 0 H ARG A 38 7.205 -12.602 -0.130 1.00 0.00 H new ATOM 0 HA ARG A 38 8.389 -11.731 -2.570 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.900 -11.721 -1.672 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.344 -10.168 -0.992 1.00 0.00 H new ATOM 0 HG2 ARG A 38 6.705 -9.194 -3.116 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.860 -10.747 -3.912 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.259 -10.068 -2.547 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.618 -9.329 -4.095 1.00 0.00 H new ATOM 0 HE ARG A 38 3.770 -12.038 -3.656 1.00 0.00 H new ATOM 0 HH11 ARG A 38 5.973 -10.098 -5.616 1.00 0.00 H new ATOM 0 HH12 ARG A 38 5.942 -11.226 -6.975 1.00 0.00 H new ATOM 0 HH21 ARG A 38 3.737 -13.483 -5.404 1.00 0.00 H new ATOM 0 HH22 ARG A 38 4.681 -13.135 -6.856 1.00 0.00 H new ATOM 567 N LEU A 39 8.764 -9.819 0.102 1.00 0.00 N ATOM 568 CA LEU A 39 9.553 -8.725 0.660 1.00 0.00 C ATOM 569 C LEU A 39 11.013 -8.836 0.235 1.00 0.00 C ATOM 570 O LEU A 39 11.661 -7.833 -0.067 1.00 0.00 O ATOM 571 CB LEU A 39 9.452 -8.724 2.186 1.00 0.00 C ATOM 572 CG LEU A 39 8.192 -8.089 2.775 1.00 0.00 C ATOM 573 CD1 LEU A 39 8.167 -6.595 2.496 1.00 0.00 C ATOM 574 CD2 LEU A 39 6.946 -8.760 2.216 1.00 0.00 C ATOM 0 H LEU A 39 8.110 -10.245 0.759 1.00 0.00 H new ATOM 0 HA LEU A 39 9.152 -7.787 0.276 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.512 -9.755 2.535 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.320 -8.201 2.587 1.00 0.00 H new ATOM 0 HG LEU A 39 8.205 -8.235 3.855 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.263 -6.160 2.923 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.042 -6.126 2.946 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.178 -6.426 1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.059 -8.296 2.646 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.926 -8.646 1.132 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.959 -9.820 2.469 1.00 0.00 H new ATOM 586 N LYS A 40 11.526 -10.061 0.211 1.00 0.00 N ATOM 587 CA LYS A 40 12.909 -10.305 -0.180 1.00 0.00 C ATOM 588 C LYS A 40 13.237 -9.596 -1.490 1.00 0.00 C ATOM 589 O LYS A 40 14.260 -8.920 -1.602 1.00 0.00 O ATOM 590 CB LYS A 40 13.163 -11.807 -0.324 1.00 0.00 C ATOM 591 CG LYS A 40 13.447 -12.506 0.994 1.00 0.00 C ATOM 592 CD LYS A 40 13.306 -14.013 0.869 1.00 0.00 C ATOM 593 CE LYS A 40 13.573 -14.710 2.195 1.00 0.00 C ATOM 594 NZ LYS A 40 12.867 -16.018 2.285 1.00 0.00 N ATOM 0 H LYS A 40 11.004 -10.902 0.458 1.00 0.00 H new ATOM 0 HA LYS A 40 13.556 -9.906 0.601 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.294 -12.270 -0.791 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.007 -11.961 -0.996 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.456 -12.261 1.327 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.761 -12.138 1.757 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.302 -14.258 0.524 1.00 0.00 H new ATOM 0 HD3 LYS A 40 14.001 -14.383 0.116 1.00 0.00 H new ATOM 0 HE2 LYS A 40 14.645 -14.867 2.314 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.252 -14.067 3.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 13.074 -16.462 3.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.842 -15.866 2.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 13.191 -16.641 1.518 1.00 0.00 H new ATOM 608 N GLY A 41 12.362 -9.752 -2.478 1.00 0.00 N ATOM 609 CA GLY A 41 12.576 -9.119 -3.766 1.00 0.00 C ATOM 610 C GLY A 41 12.593 -7.606 -3.674 1.00 0.00 C ATOM 611 O GLY A 41 13.627 -6.975 -3.894 1.00 0.00 O ATOM 0 H GLY A 41 11.508 -10.306 -2.410 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.521 -9.465 -4.185 1.00 0.00 H new ATOM 0 HA3 GLY A 41 11.790 -9.429 -4.455 1.00 0.00 H new ATOM 615 N LEU A 42 11.445 -7.022 -3.348 1.00 0.00 N ATOM 616 CA LEU A 42 11.331 -5.573 -3.228 1.00 0.00 C ATOM 617 C LEU A 42 12.496 -5.000 -2.427 1.00 0.00 C ATOM 618 O LEU A 42 13.079 -3.983 -2.802 1.00 0.00 O ATOM 619 CB LEU A 42 10.006 -5.199 -2.561 1.00 0.00 C ATOM 620 CG LEU A 42 8.742 -5.489 -3.371 1.00 0.00 C ATOM 621 CD1 LEU A 42 7.539 -5.629 -2.451 1.00 0.00 C ATOM 622 CD2 LEU A 42 8.505 -4.392 -4.399 1.00 0.00 C ATOM 0 H LEU A 42 10.580 -7.530 -3.162 1.00 0.00 H new ATOM 0 HA LEU A 42 11.359 -5.147 -4.231 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.936 -5.732 -1.613 1.00 0.00 H new ATOM 0 HB3 LEU A 42 10.028 -4.135 -2.327 1.00 0.00 H new ATOM 0 HG LEU A 42 8.880 -6.432 -3.900 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.649 -5.835 -3.045 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.708 -6.449 -1.754 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.397 -4.703 -1.894 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.601 -4.614 -4.967 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.387 -3.435 -3.890 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.356 -4.339 -5.078 1.00 0.00 H new ATOM 634 N SER A 43 12.831 -5.661 -1.323 1.00 0.00 N ATOM 635 CA SER A 43 13.926 -5.216 -0.469 1.00 0.00 C ATOM 636 C SER A 43 15.096 -4.708 -1.305 1.00 0.00 C ATOM 637 O SER A 43 15.733 -3.711 -0.964 1.00 0.00 O ATOM 638 CB SER A 43 14.389 -6.358 0.438 1.00 0.00 C ATOM 639 OG SER A 43 15.342 -5.904 1.383 1.00 0.00 O ATOM 0 H SER A 43 12.360 -6.506 -0.999 1.00 0.00 H new ATOM 0 HA SER A 43 13.562 -4.395 0.149 1.00 0.00 H new ATOM 0 HB2 SER A 43 13.531 -6.784 0.958 1.00 0.00 H new ATOM 0 HB3 SER A 43 14.823 -7.154 -0.167 1.00 0.00 H new ATOM 0 HG SER A 43 15.084 -5.016 1.707 1.00 0.00 H new ATOM 645 N LYS A 44 15.375 -5.402 -2.404 1.00 0.00 N ATOM 646 CA LYS A 44 16.468 -5.023 -3.292 1.00 0.00 C ATOM 647 C LYS A 44 15.994 -4.022 -4.341 1.00 0.00 C ATOM 648 O LYS A 44 16.706 -3.076 -4.674 1.00 0.00 O ATOM 649 CB LYS A 44 17.048 -6.262 -3.978 1.00 0.00 C ATOM 650 CG LYS A 44 18.225 -5.958 -4.888 1.00 0.00 C ATOM 651 CD LYS A 44 19.486 -5.671 -4.091 1.00 0.00 C ATOM 652 CE LYS A 44 20.419 -4.733 -4.843 1.00 0.00 C ATOM 653 NZ LYS A 44 21.302 -5.470 -5.789 1.00 0.00 N ATOM 0 H LYS A 44 14.859 -6.230 -2.701 1.00 0.00 H new ATOM 0 HA LYS A 44 17.245 -4.551 -2.691 1.00 0.00 H new ATOM 0 HB2 LYS A 44 17.363 -6.975 -3.216 1.00 0.00 H new ATOM 0 HB3 LYS A 44 16.264 -6.745 -4.561 1.00 0.00 H new ATOM 0 HG2 LYS A 44 18.399 -6.803 -5.554 1.00 0.00 H new ATOM 0 HG3 LYS A 44 17.988 -5.100 -5.517 1.00 0.00 H new ATOM 0 HD2 LYS A 44 19.219 -5.228 -3.132 1.00 0.00 H new ATOM 0 HD3 LYS A 44 20.003 -6.606 -3.877 1.00 0.00 H new ATOM 0 HE2 LYS A 44 19.830 -3.999 -5.393 1.00 0.00 H new ATOM 0 HE3 LYS A 44 21.031 -4.181 -4.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 21.922 -4.796 -6.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 21.882 -6.153 -5.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 20.719 -5.976 -6.485 1.00 0.00 H new ATOM 667 N GLN A 45 14.788 -4.238 -4.856 1.00 0.00 N ATOM 668 CA GLN A 45 14.220 -3.354 -5.867 1.00 0.00 C ATOM 669 C GLN A 45 14.240 -1.904 -5.395 1.00 0.00 C ATOM 670 O GLN A 45 14.849 -1.042 -6.030 1.00 0.00 O ATOM 671 CB GLN A 45 12.787 -3.776 -6.196 1.00 0.00 C ATOM 672 CG GLN A 45 12.200 -3.051 -7.397 1.00 0.00 C ATOM 673 CD GLN A 45 10.824 -3.564 -7.773 1.00 0.00 C ATOM 674 OE1 GLN A 45 9.903 -3.561 -6.957 1.00 0.00 O ATOM 675 NE2 GLN A 45 10.678 -4.009 -9.016 1.00 0.00 N ATOM 0 H GLN A 45 14.186 -5.017 -4.590 1.00 0.00 H new ATOM 0 HA GLN A 45 14.830 -3.432 -6.767 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.767 -4.849 -6.385 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.155 -3.593 -5.327 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.139 -1.985 -7.179 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.871 -3.164 -8.249 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.469 -3.993 -9.660 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.775 -4.367 -9.327 1.00 0.00 H new ATOM 684 N LEU A 46 13.570 -1.641 -4.278 1.00 0.00 N ATOM 685 CA LEU A 46 13.511 -0.294 -3.721 1.00 0.00 C ATOM 686 C LEU A 46 14.525 -0.126 -2.594 1.00 0.00 C ATOM 687 O LEU A 46 14.323 0.671 -1.678 1.00 0.00 O ATOM 688 CB LEU A 46 12.103 0.004 -3.204 1.00 0.00 C ATOM 689 CG LEU A 46 10.984 -0.033 -4.246 1.00 0.00 C ATOM 690 CD1 LEU A 46 9.669 -0.444 -3.602 1.00 0.00 C ATOM 691 CD2 LEU A 46 10.846 1.321 -4.928 1.00 0.00 C ATOM 0 H LEU A 46 13.060 -2.342 -3.741 1.00 0.00 H new ATOM 0 HA LEU A 46 13.757 0.412 -4.514 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.866 -0.715 -2.420 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.109 0.991 -2.741 1.00 0.00 H new ATOM 0 HG LEU A 46 11.242 -0.774 -5.003 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.884 -0.465 -4.358 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.774 -1.435 -3.161 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.405 0.273 -2.825 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.045 1.277 -5.666 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.611 2.081 -4.183 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.783 1.576 -5.424 1.00 0.00 H new ATOM 703 N ASP A 47 15.615 -0.881 -2.669 1.00 0.00 N ATOM 704 CA ASP A 47 16.663 -0.813 -1.656 1.00 0.00 C ATOM 705 C ASP A 47 16.068 -0.560 -0.275 1.00 0.00 C ATOM 706 O ASP A 47 16.607 0.220 0.510 1.00 0.00 O ATOM 707 CB ASP A 47 17.667 0.288 -2.003 1.00 0.00 C ATOM 708 CG ASP A 47 18.802 -0.217 -2.871 1.00 0.00 C ATOM 709 OD1 ASP A 47 19.303 -1.329 -2.605 1.00 0.00 O ATOM 710 OD2 ASP A 47 19.191 0.502 -3.816 1.00 0.00 O ATOM 0 H ASP A 47 15.797 -1.547 -3.420 1.00 0.00 H new ATOM 0 HA ASP A 47 17.180 -1.772 -1.638 1.00 0.00 H new ATOM 0 HB2 ASP A 47 17.151 1.097 -2.520 1.00 0.00 H new ATOM 0 HB3 ASP A 47 18.075 0.707 -1.083 1.00 0.00 H new ATOM 715 N TRP A 48 14.954 -1.223 0.015 1.00 0.00 N ATOM 716 CA TRP A 48 14.286 -1.069 1.301 1.00 0.00 C ATOM 717 C TRP A 48 14.494 -2.302 2.174 1.00 0.00 C ATOM 718 O TRP A 48 15.135 -3.267 1.759 1.00 0.00 O ATOM 719 CB TRP A 48 12.790 -0.821 1.096 1.00 0.00 C ATOM 720 CG TRP A 48 12.446 0.629 0.933 1.00 0.00 C ATOM 721 CD1 TRP A 48 13.293 1.637 0.573 1.00 0.00 C ATOM 722 CD2 TRP A 48 11.161 1.231 1.125 1.00 0.00 C ATOM 723 NE1 TRP A 48 12.613 2.830 0.530 1.00 0.00 N ATOM 724 CE2 TRP A 48 11.303 2.608 0.864 1.00 0.00 C ATOM 725 CE3 TRP A 48 9.904 0.741 1.491 1.00 0.00 C ATOM 726 CZ2 TRP A 48 10.236 3.497 0.959 1.00 0.00 C ATOM 727 CZ3 TRP A 48 8.847 1.625 1.585 1.00 0.00 C ATOM 728 CH2 TRP A 48 9.017 2.990 1.319 1.00 0.00 C ATOM 0 H TRP A 48 14.495 -1.872 -0.624 1.00 0.00 H new ATOM 0 HA TRP A 48 14.724 -0.209 1.808 1.00 0.00 H new ATOM 0 HB2 TRP A 48 12.456 -1.368 0.214 1.00 0.00 H new ATOM 0 HB3 TRP A 48 12.242 -1.224 1.948 1.00 0.00 H new ATOM 0 HD1 TRP A 48 14.343 1.515 0.354 1.00 0.00 H new ATOM 0 HE1 TRP A 48 13.018 3.735 0.289 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.762 -0.310 1.697 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.366 4.550 0.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 7.872 1.257 1.869 1.00 0.00 H new ATOM 0 HH2 TRP A 48 8.170 3.655 1.400 1.00 0.00 H new ATOM 739 N SER A 49 13.948 -2.263 3.386 1.00 0.00 N ATOM 740 CA SER A 49 14.077 -3.376 4.319 1.00 0.00 C ATOM 741 C SER A 49 12.780 -4.177 4.392 1.00 0.00 C ATOM 742 O SER A 49 11.690 -3.610 4.457 1.00 0.00 O ATOM 743 CB SER A 49 14.451 -2.862 5.710 1.00 0.00 C ATOM 744 OG SER A 49 15.750 -2.295 5.712 1.00 0.00 O ATOM 0 H SER A 49 13.412 -1.472 3.744 1.00 0.00 H new ATOM 0 HA SER A 49 14.869 -4.032 3.957 1.00 0.00 H new ATOM 0 HB2 SER A 49 13.725 -2.116 6.033 1.00 0.00 H new ATOM 0 HB3 SER A 49 14.407 -3.681 6.428 1.00 0.00 H new ATOM 0 HG SER A 49 15.965 -1.972 6.612 1.00 0.00 H new ATOM 750 N VAL A 50 12.908 -5.500 4.380 1.00 0.00 N ATOM 751 CA VAL A 50 11.748 -6.380 4.446 1.00 0.00 C ATOM 752 C VAL A 50 10.730 -5.873 5.462 1.00 0.00 C ATOM 753 O VAL A 50 9.524 -6.045 5.286 1.00 0.00 O ATOM 754 CB VAL A 50 12.155 -7.819 4.819 1.00 0.00 C ATOM 755 CG1 VAL A 50 13.019 -7.822 6.070 1.00 0.00 C ATOM 756 CG2 VAL A 50 10.922 -8.689 5.010 1.00 0.00 C ATOM 0 H VAL A 50 13.803 -5.986 4.325 1.00 0.00 H new ATOM 0 HA VAL A 50 11.297 -6.383 3.454 1.00 0.00 H new ATOM 0 HB VAL A 50 12.742 -8.236 4.000 1.00 0.00 H new ATOM 0 HG11 VAL A 50 13.297 -8.846 6.318 1.00 0.00 H new ATOM 0 HG12 VAL A 50 13.920 -7.235 5.891 1.00 0.00 H new ATOM 0 HG13 VAL A 50 12.461 -7.387 6.899 1.00 0.00 H new ATOM 0 HG21 VAL A 50 11.228 -9.702 5.273 1.00 0.00 H new ATOM 0 HG22 VAL A 50 10.306 -8.277 5.810 1.00 0.00 H new ATOM 0 HG23 VAL A 50 10.347 -8.713 4.085 1.00 0.00 H new ATOM 766 N ARG A 51 11.224 -5.247 6.524 1.00 0.00 N ATOM 767 CA ARG A 51 10.358 -4.715 7.569 1.00 0.00 C ATOM 768 C ARG A 51 9.851 -3.324 7.199 1.00 0.00 C ATOM 769 O ARG A 51 8.669 -3.019 7.360 1.00 0.00 O ATOM 770 CB ARG A 51 11.106 -4.658 8.902 1.00 0.00 C ATOM 771 CG ARG A 51 10.969 -5.925 9.731 1.00 0.00 C ATOM 772 CD ARG A 51 9.664 -5.943 10.511 1.00 0.00 C ATOM 773 NE ARG A 51 9.711 -5.066 11.678 1.00 0.00 N ATOM 774 CZ ARG A 51 10.391 -5.350 12.783 1.00 0.00 C ATOM 775 NH1 ARG A 51 11.077 -6.481 12.872 1.00 0.00 N ATOM 776 NH2 ARG A 51 10.386 -4.501 13.803 1.00 0.00 N ATOM 0 H ARG A 51 12.220 -5.095 6.684 1.00 0.00 H new ATOM 0 HA ARG A 51 9.501 -5.381 7.669 1.00 0.00 H new ATOM 0 HB2 ARG A 51 12.163 -4.473 8.709 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.735 -3.813 9.481 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.015 -6.796 9.077 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.808 -6.001 10.422 1.00 0.00 H new ATOM 0 HD2 ARG A 51 8.847 -5.634 9.858 1.00 0.00 H new ATOM 0 HD3 ARG A 51 9.448 -6.962 10.832 1.00 0.00 H new ATOM 0 HE ARG A 51 9.194 -4.188 11.642 1.00 0.00 H new ATOM 0 HH11 ARG A 51 11.084 -7.136 12.090 1.00 0.00 H new ATOM 0 HH12 ARG A 51 11.598 -6.696 13.722 1.00 0.00 H new ATOM 0 HH21 ARG A 51 9.860 -3.630 13.739 1.00 0.00 H new ATOM 0 HH22 ARG A 51 10.908 -4.720 14.651 1.00 0.00 H new ATOM 790 N LYS A 52 10.753 -2.484 6.703 1.00 0.00 N ATOM 791 CA LYS A 52 10.399 -1.126 6.309 1.00 0.00 C ATOM 792 C LYS A 52 9.300 -1.135 5.251 1.00 0.00 C ATOM 793 O LYS A 52 8.403 -0.291 5.266 1.00 0.00 O ATOM 794 CB LYS A 52 11.630 -0.390 5.774 1.00 0.00 C ATOM 795 CG LYS A 52 11.413 1.101 5.586 1.00 0.00 C ATOM 796 CD LYS A 52 12.605 1.757 4.908 1.00 0.00 C ATOM 797 CE LYS A 52 12.269 3.158 4.423 1.00 0.00 C ATOM 798 NZ LYS A 52 12.222 4.137 5.545 1.00 0.00 N ATOM 0 H LYS A 52 11.736 -2.720 6.564 1.00 0.00 H new ATOM 0 HA LYS A 52 10.026 -0.605 7.191 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.462 -0.544 6.461 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.920 -0.830 4.820 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.517 1.267 4.988 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.241 1.570 6.555 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.441 1.803 5.605 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.927 1.146 4.064 1.00 0.00 H new ATOM 0 HE2 LYS A 52 13.013 3.478 3.693 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.306 3.144 3.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 11.990 5.080 5.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.495 3.846 6.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 13.148 4.169 6.017 1.00 0.00 H new ATOM 812 N ILE A 53 9.375 -2.094 4.334 1.00 0.00 N ATOM 813 CA ILE A 53 8.385 -2.214 3.271 1.00 0.00 C ATOM 814 C ILE A 53 7.016 -2.578 3.834 1.00 0.00 C ATOM 815 O ILE A 53 6.036 -1.866 3.615 1.00 0.00 O ATOM 816 CB ILE A 53 8.799 -3.274 2.234 1.00 0.00 C ATOM 817 CG1 ILE A 53 10.221 -3.005 1.737 1.00 0.00 C ATOM 818 CG2 ILE A 53 7.820 -3.287 1.070 1.00 0.00 C ATOM 819 CD1 ILE A 53 10.827 -4.167 0.981 1.00 0.00 C ATOM 0 H ILE A 53 10.111 -2.799 4.306 1.00 0.00 H new ATOM 0 HA ILE A 53 8.327 -1.242 2.782 1.00 0.00 H new ATOM 0 HB ILE A 53 8.780 -4.254 2.711 1.00 0.00 H new ATOM 0 HG12 ILE A 53 10.211 -2.127 1.091 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.856 -2.766 2.590 1.00 0.00 H new ATOM 0 HG21 ILE A 53 8.126 -4.041 0.345 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.821 -3.521 1.437 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.810 -2.308 0.592 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.835 -3.905 0.659 1.00 0.00 H new ATOM 0 HD12 ILE A 53 10.869 -5.041 1.630 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.214 -4.392 0.108 1.00 0.00 H new ATOM 831 N GLN A 54 6.956 -3.689 4.561 1.00 0.00 N ATOM 832 CA GLN A 54 5.706 -4.146 5.156 1.00 0.00 C ATOM 833 C GLN A 54 4.842 -2.964 5.582 1.00 0.00 C ATOM 834 O GLN A 54 3.658 -2.897 5.250 1.00 0.00 O ATOM 835 CB GLN A 54 5.990 -5.046 6.360 1.00 0.00 C ATOM 836 CG GLN A 54 6.201 -6.506 5.992 1.00 0.00 C ATOM 837 CD GLN A 54 5.929 -7.445 7.151 1.00 0.00 C ATOM 838 OE1 GLN A 54 5.277 -7.073 8.127 1.00 0.00 O ATOM 839 NE2 GLN A 54 6.429 -8.671 7.049 1.00 0.00 N ATOM 0 H GLN A 54 7.758 -4.289 4.752 1.00 0.00 H new ATOM 0 HA GLN A 54 5.162 -4.717 4.404 1.00 0.00 H new ATOM 0 HB2 GLN A 54 6.877 -4.678 6.877 1.00 0.00 H new ATOM 0 HB3 GLN A 54 5.159 -4.973 7.062 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.548 -6.765 5.159 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.226 -6.646 5.649 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.963 -8.937 6.222 1.00 0.00 H new ATOM 0 HE22 GLN A 54 6.279 -9.347 7.798 1.00 0.00 H new ATOM 848 N CYS A 55 5.441 -2.035 6.319 1.00 0.00 N ATOM 849 CA CYS A 55 4.725 -0.855 6.791 1.00 0.00 C ATOM 850 C CYS A 55 3.917 -0.221 5.663 1.00 0.00 C ATOM 851 O CYS A 55 2.734 0.077 5.826 1.00 0.00 O ATOM 852 CB CYS A 55 5.707 0.166 7.368 1.00 0.00 C ATOM 853 SG CYS A 55 4.940 1.404 8.440 1.00 0.00 S ATOM 0 H CYS A 55 6.420 -2.076 6.602 1.00 0.00 H new ATOM 0 HA CYS A 55 4.036 -1.168 7.575 1.00 0.00 H new ATOM 0 HB2 CYS A 55 6.474 -0.363 7.933 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.210 0.675 6.546 1.00 0.00 H new ATOM 0 HG CYS A 55 5.851 2.221 8.880 1.00 0.00 H new ATOM 859 N TRP A 56 4.565 -0.017 4.522 1.00 0.00 N ATOM 860 CA TRP A 56 3.907 0.584 3.367 1.00 0.00 C ATOM 861 C TRP A 56 2.589 -0.121 3.063 1.00 0.00 C ATOM 862 O TRP A 56 1.535 0.511 3.003 1.00 0.00 O ATOM 863 CB TRP A 56 4.824 0.527 2.145 1.00 0.00 C ATOM 864 CG TRP A 56 4.280 1.264 0.959 1.00 0.00 C ATOM 865 CD1 TRP A 56 4.542 2.557 0.607 1.00 0.00 C ATOM 866 CD2 TRP A 56 3.380 0.751 -0.030 1.00 0.00 C ATOM 867 NE1 TRP A 56 3.858 2.880 -0.541 1.00 0.00 N ATOM 868 CE2 TRP A 56 3.139 1.789 -0.952 1.00 0.00 C ATOM 869 CE3 TRP A 56 2.755 -0.483 -0.227 1.00 0.00 C ATOM 870 CZ2 TRP A 56 2.300 1.627 -2.051 1.00 0.00 C ATOM 871 CZ3 TRP A 56 1.923 -0.642 -1.318 1.00 0.00 C ATOM 872 CH2 TRP A 56 1.702 0.408 -2.220 1.00 0.00 C ATOM 0 H TRP A 56 5.544 -0.259 4.371 1.00 0.00 H new ATOM 0 HA TRP A 56 3.693 1.626 3.604 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.796 0.945 2.409 1.00 0.00 H new ATOM 0 HB3 TRP A 56 4.989 -0.515 1.872 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.191 3.227 1.151 1.00 0.00 H new ATOM 0 HE1 TRP A 56 3.882 3.785 -1.010 1.00 0.00 H new ATOM 0 HE3 TRP A 56 2.920 -1.298 0.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.127 2.435 -2.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 1.434 -1.592 -1.479 1.00 0.00 H new ATOM 0 HH2 TRP A 56 1.047 0.252 -3.065 1.00 0.00 H new ATOM 883 N PHE A 57 2.657 -1.435 2.874 1.00 0.00 N ATOM 884 CA PHE A 57 1.468 -2.226 2.575 1.00 0.00 C ATOM 885 C PHE A 57 0.380 -1.987 3.618 1.00 0.00 C ATOM 886 O PHE A 57 -0.793 -1.824 3.280 1.00 0.00 O ATOM 887 CB PHE A 57 1.821 -3.714 2.522 1.00 0.00 C ATOM 888 CG PHE A 57 2.282 -4.172 1.168 1.00 0.00 C ATOM 889 CD1 PHE A 57 3.622 -4.114 0.821 1.00 0.00 C ATOM 890 CD2 PHE A 57 1.375 -4.661 0.241 1.00 0.00 C ATOM 891 CE1 PHE A 57 4.050 -4.535 -0.424 1.00 0.00 C ATOM 892 CE2 PHE A 57 1.797 -5.084 -1.005 1.00 0.00 C ATOM 893 CZ PHE A 57 3.136 -5.020 -1.339 1.00 0.00 C ATOM 0 H PHE A 57 3.522 -1.974 2.922 1.00 0.00 H new ATOM 0 HA PHE A 57 1.089 -1.914 1.602 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.603 -3.920 3.252 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.948 -4.297 2.817 1.00 0.00 H new ATOM 0 HD1 PHE A 57 4.341 -3.735 1.532 1.00 0.00 H new ATOM 0 HD2 PHE A 57 0.327 -4.712 0.495 1.00 0.00 H new ATOM 0 HE1 PHE A 57 5.098 -4.485 -0.681 1.00 0.00 H new ATOM 0 HE2 PHE A 57 1.080 -5.465 -1.718 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.467 -5.348 -2.313 1.00 0.00 H new ATOM 903 N ARG A 58 0.777 -1.968 4.886 1.00 0.00 N ATOM 904 CA ARG A 58 -0.163 -1.751 5.978 1.00 0.00 C ATOM 905 C ARG A 58 -0.872 -0.408 5.827 1.00 0.00 C ATOM 906 O ARG A 58 -2.072 -0.296 6.077 1.00 0.00 O ATOM 907 CB ARG A 58 0.562 -1.808 7.324 1.00 0.00 C ATOM 908 CG ARG A 58 0.813 -3.222 7.821 1.00 0.00 C ATOM 909 CD ARG A 58 0.835 -3.283 9.340 1.00 0.00 C ATOM 910 NE ARG A 58 0.566 -4.630 9.838 1.00 0.00 N ATOM 911 CZ ARG A 58 0.712 -4.986 11.109 1.00 0.00 C ATOM 912 NH1 ARG A 58 1.123 -4.101 12.006 1.00 0.00 N ATOM 913 NH2 ARG A 58 0.447 -6.231 11.485 1.00 0.00 N ATOM 0 H ARG A 58 1.744 -2.100 5.182 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.911 -2.543 5.942 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.516 -1.288 7.235 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.026 -1.270 8.067 1.00 0.00 H new ATOM 0 HG2 ARG A 58 0.037 -3.886 7.440 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.763 -3.584 7.427 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.808 -2.950 9.702 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.093 -2.593 9.741 1.00 0.00 H new ATOM 0 HE ARG A 58 0.249 -5.335 9.173 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.328 -3.143 11.721 1.00 0.00 H new ATOM 0 HH12 ARG A 58 1.234 -4.378 12.981 1.00 0.00 H new ATOM 0 HH21 ARG A 58 0.131 -6.915 10.798 1.00 0.00 H new ATOM 0 HH22 ARG A 58 0.559 -6.504 12.461 1.00 0.00 H new ATOM 927 N HIS A 59 -0.120 0.609 5.417 1.00 0.00 N ATOM 928 CA HIS A 59 -0.676 1.945 5.232 1.00 0.00 C ATOM 929 C HIS A 59 -1.673 1.964 4.078 1.00 0.00 C ATOM 930 O HIS A 59 -2.639 2.726 4.092 1.00 0.00 O ATOM 931 CB HIS A 59 0.443 2.954 4.972 1.00 0.00 C ATOM 932 CG HIS A 59 0.059 4.368 5.284 1.00 0.00 C ATOM 933 ND1 HIS A 59 0.666 5.111 6.274 1.00 0.00 N ATOM 934 CD2 HIS A 59 -0.876 5.174 4.730 1.00 0.00 C ATOM 935 CE1 HIS A 59 0.120 6.314 6.316 1.00 0.00 C ATOM 936 NE2 HIS A 59 -0.818 6.378 5.388 1.00 0.00 N ATOM 0 H HIS A 59 0.875 0.533 5.207 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.201 2.223 6.146 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.313 2.682 5.570 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.743 2.890 3.926 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.544 4.918 3.921 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.394 7.109 6.994 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -1.404 7.190 5.192 1.00 0.00 H new