USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 452 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 48 TYR OH : rot -35:sc= -0.116 USER MOD Set 1.2: A 50 CYS SG : rot -144:sc= -1.03 USER MOD Set 1.3: A 53 CYS SG : rot -117:sc= -1.66! USER MOD Set 1.4: A 72 HIS : no HE2:sc= -6.06! C(o=-12!,f=-20!) USER MOD Set 1.5: A 75 CYS SG : rot 80:sc= -2.78! USER MOD Set 2.1: A 35 HIS : no HD1:sc= -1.79! C(o=-7!,f=-14!) USER MOD Set 2.2: A 38 HIS : no HE2:sc= -2.84 X(o=-7,f=-7.4) USER MOD Set 2.3: A 64 CYS SG : rot 180:sc= -1.38! USER MOD Set 2.4: A 67 CYS SG : rot 160:sc= -0.962 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.563) USER MOD Single : A 28 LYS NZ :NH3+ -162:sc= -0.0382 (180deg=-0.274) USER MOD Single : A 29 LYS NZ :NH3+ 154:sc= -0.12 (180deg=-0.596) USER MOD Single : A 31 LYS NZ :NH3+ -145:sc= -2.58 (180deg=-3.13) USER MOD Single : A 32 HIS : no HE2:sc= -13.2! C(o=-13!,f=-15!) USER MOD Single : A 43 THR OG1 : rot 58:sc= 0.737 USER MOD Single : A 46 GLN : amide:sc= -1.05 K(o=-1.1,f=-2.9!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -145:sc= 0.186 (180deg=-0.892) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 117:sc= 1.2 USER MOD Single : A 62 TYR OH : rot 38:sc= 0.241 USER MOD Single : A 63 HIS : no HE2:sc= -1.01! C(o=-1!,f=-4.6!) USER MOD Single : A 74 LYS NZ :NH3+ -130:sc= 0 (180deg=-0.0566) USER MOD ----------------------------------------------------------------- ATOM 256 N TYR A 19 -9.394 -2.424 10.031 1.00 0.00 N ATOM 257 CA TYR A 19 -9.442 -1.250 9.167 1.00 0.00 C ATOM 258 C TYR A 19 -10.841 -1.053 8.593 1.00 0.00 C ATOM 259 O TYR A 19 -11.400 0.042 8.651 1.00 0.00 O ATOM 260 CB TYR A 19 -8.427 -1.385 8.031 1.00 0.00 C ATOM 261 CG TYR A 19 -7.020 -1.672 8.507 1.00 0.00 C ATOM 262 CD1 TYR A 19 -6.489 -1.011 9.608 1.00 0.00 C ATOM 263 CD2 TYR A 19 -6.223 -2.605 7.856 1.00 0.00 C ATOM 264 CE1 TYR A 19 -5.205 -1.269 10.045 1.00 0.00 C ATOM 265 CE2 TYR A 19 -4.937 -2.871 8.287 1.00 0.00 C ATOM 266 CZ TYR A 19 -4.433 -2.200 9.381 1.00 0.00 C ATOM 267 OH TYR A 19 -3.153 -2.461 9.815 1.00 0.00 O ATOM 0 HA TYR A 19 -9.190 -0.377 9.769 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -8.746 -2.185 7.363 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -8.423 -0.465 7.447 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.091 -0.283 10.131 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.615 -3.132 6.998 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.807 -0.745 10.902 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.331 -3.600 7.770 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.745 -3.142 9.240 1.00 0.00 H new ATOM 277 N ASP A 20 -11.402 -2.123 8.040 1.00 0.00 N ATOM 278 CA ASP A 20 -12.738 -2.070 7.456 1.00 0.00 C ATOM 279 C ASP A 20 -13.711 -1.357 8.389 1.00 0.00 C ATOM 280 O ASP A 20 -14.574 -0.602 7.942 1.00 0.00 O ATOM 281 CB ASP A 20 -13.242 -3.482 7.155 1.00 0.00 C ATOM 282 CG ASP A 20 -12.676 -4.035 5.861 1.00 0.00 C ATOM 283 OD1 ASP A 20 -11.606 -3.558 5.431 1.00 0.00 O ATOM 284 OD2 ASP A 20 -13.304 -4.945 5.280 1.00 0.00 O ATOM 0 H ASP A 20 -10.953 -3.037 7.984 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.679 -1.507 6.524 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -12.973 -4.144 7.978 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -14.330 -3.472 7.097 1.00 0.00 H new ATOM 289 N GLU A 21 -13.567 -1.604 9.688 1.00 0.00 N ATOM 290 CA GLU A 21 -14.435 -0.987 10.683 1.00 0.00 C ATOM 291 C GLU A 21 -14.354 0.535 10.608 1.00 0.00 C ATOM 292 O GLU A 21 -15.333 1.233 10.871 1.00 0.00 O ATOM 293 CB GLU A 21 -14.055 -1.460 12.088 1.00 0.00 C ATOM 294 CG GLU A 21 -14.802 -0.738 13.196 1.00 0.00 C ATOM 295 CD GLU A 21 -14.283 -1.093 14.577 1.00 0.00 C ATOM 296 OE1 GLU A 21 -13.057 -1.284 14.718 1.00 0.00 O ATOM 297 OE2 GLU A 21 -15.103 -1.181 15.514 1.00 0.00 O ATOM 0 H GLU A 21 -12.858 -2.227 10.075 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.460 -1.290 10.470 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -14.250 -2.530 12.167 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -12.984 -1.320 12.232 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -14.717 0.338 13.045 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.862 -0.985 13.136 1.00 0.00 H new ATOM 304 N ILE A 22 -13.180 1.041 10.247 1.00 0.00 N ATOM 305 CA ILE A 22 -12.970 2.479 10.136 1.00 0.00 C ATOM 306 C ILE A 22 -13.580 3.026 8.850 1.00 0.00 C ATOM 307 O ILE A 22 -14.071 4.154 8.814 1.00 0.00 O ATOM 308 CB ILE A 22 -11.472 2.835 10.172 1.00 0.00 C ATOM 309 CG1 ILE A 22 -10.825 2.282 11.444 1.00 0.00 C ATOM 310 CG2 ILE A 22 -11.283 4.342 10.088 1.00 0.00 C ATOM 311 CD1 ILE A 22 -9.314 2.242 11.385 1.00 0.00 C ATOM 0 H ILE A 22 -12.360 0.477 10.026 1.00 0.00 H new ATOM 0 HA ILE A 22 -13.464 2.936 10.993 1.00 0.00 H new ATOM 0 HB ILE A 22 -10.985 2.379 9.310 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -11.131 2.893 12.293 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -11.200 1.275 11.624 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.219 4.577 10.115 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.713 4.711 9.157 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.781 4.819 10.932 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.924 1.839 12.320 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -8.999 1.607 10.557 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.929 3.251 11.236 1.00 0.00 H new ATOM 323 N ALA A 23 -13.546 2.218 7.795 1.00 0.00 N ATOM 324 CA ALA A 23 -14.098 2.619 6.507 1.00 0.00 C ATOM 325 C ALA A 23 -15.433 1.930 6.244 1.00 0.00 C ATOM 326 O ALA A 23 -15.744 1.570 5.108 1.00 0.00 O ATOM 327 CB ALA A 23 -13.112 2.310 5.391 1.00 0.00 C ATOM 0 H ALA A 23 -13.142 1.282 7.807 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.273 3.694 6.533 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.537 2.615 4.435 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.184 2.854 5.565 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.907 1.240 5.372 1.00 0.00 H new ATOM 333 N LYS A 24 -16.218 1.748 7.300 1.00 0.00 N ATOM 334 CA LYS A 24 -17.520 1.102 7.183 1.00 0.00 C ATOM 335 C LYS A 24 -18.466 1.934 6.324 1.00 0.00 C ATOM 336 O LYS A 24 -19.173 1.402 5.468 1.00 0.00 O ATOM 337 CB LYS A 24 -18.131 0.886 8.570 1.00 0.00 C ATOM 338 CG LYS A 24 -17.610 -0.353 9.278 1.00 0.00 C ATOM 339 CD LYS A 24 -18.517 -0.762 10.426 1.00 0.00 C ATOM 340 CE LYS A 24 -18.224 0.043 11.682 1.00 0.00 C ATOM 341 NZ LYS A 24 -19.002 1.312 11.721 1.00 0.00 N ATOM 0 H LYS A 24 -15.975 2.039 8.247 1.00 0.00 H new ATOM 0 HA LYS A 24 -17.376 0.135 6.701 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -17.927 1.760 9.188 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -19.214 0.810 8.473 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -17.531 -1.174 8.565 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -16.606 -0.162 9.657 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -19.558 -0.620 10.137 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -18.386 -1.824 10.634 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -18.462 -0.556 12.561 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -17.159 0.269 11.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -18.353 2.113 11.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -19.514 1.433 10.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -19.683 1.278 12.506 1.00 0.00 H new ATOM 355 N ASP A 25 -18.472 3.242 6.556 1.00 0.00 N ATOM 356 CA ASP A 25 -19.329 4.149 5.801 1.00 0.00 C ATOM 357 C ASP A 25 -18.607 4.675 4.564 1.00 0.00 C ATOM 358 O ASP A 25 -19.236 4.984 3.551 1.00 0.00 O ATOM 359 CB ASP A 25 -19.774 5.317 6.682 1.00 0.00 C ATOM 360 CG ASP A 25 -20.956 6.066 6.098 1.00 0.00 C ATOM 361 OD1 ASP A 25 -20.957 6.309 4.873 1.00 0.00 O ATOM 362 OD2 ASP A 25 -21.879 6.408 6.865 1.00 0.00 O ATOM 0 H ASP A 25 -17.893 3.698 7.261 1.00 0.00 H new ATOM 0 HA ASP A 25 -20.209 3.593 5.477 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -20.038 4.942 7.671 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -18.940 6.007 6.814 1.00 0.00 H new ATOM 367 N TRP A 26 -17.286 4.776 4.655 1.00 0.00 N ATOM 368 CA TRP A 26 -16.479 5.266 3.543 1.00 0.00 C ATOM 369 C TRP A 26 -16.828 4.533 2.252 1.00 0.00 C ATOM 370 O TRP A 26 -16.771 3.306 2.172 1.00 0.00 O ATOM 371 CB TRP A 26 -14.991 5.098 3.853 1.00 0.00 C ATOM 372 CG TRP A 26 -14.576 5.743 5.141 1.00 0.00 C ATOM 373 CD1 TRP A 26 -15.392 6.338 6.059 1.00 0.00 C ATOM 374 CD2 TRP A 26 -13.243 5.858 5.651 1.00 0.00 C ATOM 375 NE1 TRP A 26 -14.647 6.817 7.110 1.00 0.00 N ATOM 376 CE2 TRP A 26 -13.326 6.534 6.883 1.00 0.00 C ATOM 377 CE3 TRP A 26 -11.988 5.454 5.187 1.00 0.00 C ATOM 378 CZ2 TRP A 26 -12.201 6.815 7.655 1.00 0.00 C ATOM 379 CZ3 TRP A 26 -10.873 5.734 5.954 1.00 0.00 C ATOM 380 CH2 TRP A 26 -10.986 6.409 7.177 1.00 0.00 C ATOM 0 H TRP A 26 -16.751 4.525 5.486 1.00 0.00 H new ATOM 0 HA TRP A 26 -16.697 6.325 3.408 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -14.754 4.035 3.894 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -14.407 5.524 3.037 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -16.465 6.420 5.972 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.017 7.304 7.926 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -11.891 4.933 4.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.286 7.335 8.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -9.898 5.427 5.605 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -10.096 6.613 7.753 1.00 0.00 H new ATOM 391 N PRO A 27 -17.199 5.300 1.216 1.00 0.00 N ATOM 392 CA PRO A 27 -17.564 4.744 -0.090 1.00 0.00 C ATOM 393 C PRO A 27 -16.364 4.159 -0.826 1.00 0.00 C ATOM 394 O PRO A 27 -15.232 4.233 -0.348 1.00 0.00 O ATOM 395 CB PRO A 27 -18.119 5.953 -0.847 1.00 0.00 C ATOM 396 CG PRO A 27 -17.470 7.132 -0.208 1.00 0.00 C ATOM 397 CD PRO A 27 -17.290 6.770 1.241 1.00 0.00 C ATOM 0 HA PRO A 27 -18.271 3.919 0.001 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -17.881 5.898 -1.909 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -19.205 6.007 -0.766 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -16.511 7.352 -0.677 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -18.089 8.023 -0.314 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.390 7.221 1.659 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -18.129 7.111 1.848 1.00 0.00 H new ATOM 405 N LYS A 28 -16.618 3.578 -1.994 1.00 0.00 N ATOM 406 CA LYS A 28 -15.559 2.981 -2.799 1.00 0.00 C ATOM 407 C LYS A 28 -15.048 3.968 -3.843 1.00 0.00 C ATOM 408 O LYS A 28 -13.856 3.998 -4.153 1.00 0.00 O ATOM 409 CB LYS A 28 -16.066 1.711 -3.486 1.00 0.00 C ATOM 410 CG LYS A 28 -16.156 0.512 -2.559 1.00 0.00 C ATOM 411 CD LYS A 28 -14.783 -0.070 -2.265 1.00 0.00 C ATOM 412 CE LYS A 28 -14.838 -1.085 -1.133 1.00 0.00 C ATOM 413 NZ LYS A 28 -15.151 -0.442 0.173 1.00 0.00 N ATOM 0 H LYS A 28 -17.549 3.508 -2.404 1.00 0.00 H new ATOM 0 HA LYS A 28 -14.734 2.722 -2.135 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -17.051 1.906 -3.910 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.403 1.468 -4.317 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.634 0.808 -1.625 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -16.787 -0.253 -3.012 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.389 -0.546 -3.163 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.095 0.733 -2.002 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -15.593 -1.839 -1.357 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.882 -1.603 -1.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.886 -1.083 0.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.616 0.446 0.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.170 -0.239 0.225 1.00 0.00 H new ATOM 427 N LYS A 29 -15.955 4.775 -4.382 1.00 0.00 N ATOM 428 CA LYS A 29 -15.597 5.765 -5.390 1.00 0.00 C ATOM 429 C LYS A 29 -15.987 7.168 -4.937 1.00 0.00 C ATOM 430 O LYS A 29 -17.132 7.413 -4.557 1.00 0.00 O ATOM 431 CB LYS A 29 -16.279 5.439 -6.721 1.00 0.00 C ATOM 432 CG LYS A 29 -15.547 4.387 -7.537 1.00 0.00 C ATOM 433 CD LYS A 29 -14.487 5.012 -8.429 1.00 0.00 C ATOM 434 CE LYS A 29 -14.181 4.132 -9.631 1.00 0.00 C ATOM 435 NZ LYS A 29 -15.352 4.014 -10.544 1.00 0.00 N ATOM 0 H LYS A 29 -16.945 4.763 -4.137 1.00 0.00 H new ATOM 0 HA LYS A 29 -14.516 5.733 -5.526 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -17.294 5.093 -6.525 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -16.362 6.352 -7.311 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.080 3.665 -6.867 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -16.262 3.838 -8.150 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.827 5.990 -8.770 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.575 5.174 -7.854 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.334 4.546 -10.178 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.885 3.140 -9.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.021 3.810 -11.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -15.969 3.242 -10.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.885 4.907 -10.543 1.00 0.00 H new ATOM 449 N VAL A 30 -15.028 8.088 -4.981 1.00 0.00 N ATOM 450 CA VAL A 30 -15.273 9.467 -4.578 1.00 0.00 C ATOM 451 C VAL A 30 -14.939 10.437 -5.706 1.00 0.00 C ATOM 452 O VAL A 30 -13.987 10.228 -6.458 1.00 0.00 O ATOM 453 CB VAL A 30 -14.449 9.843 -3.332 1.00 0.00 C ATOM 454 CG1 VAL A 30 -12.960 9.747 -3.628 1.00 0.00 C ATOM 455 CG2 VAL A 30 -14.816 11.238 -2.851 1.00 0.00 C ATOM 0 H VAL A 30 -14.074 7.903 -5.292 1.00 0.00 H new ATOM 0 HA VAL A 30 -16.334 9.543 -4.339 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.684 9.136 -2.536 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.394 10.016 -2.736 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.712 8.727 -3.921 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.706 10.429 -4.439 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.224 11.487 -1.970 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.612 11.961 -3.641 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -15.875 11.268 -2.596 1.00 0.00 H new ATOM 465 N LYS A 31 -15.728 11.500 -5.818 1.00 0.00 N ATOM 466 CA LYS A 31 -15.517 12.505 -6.853 1.00 0.00 C ATOM 467 C LYS A 31 -14.817 13.735 -6.282 1.00 0.00 C ATOM 468 O LYS A 31 -15.465 14.719 -5.924 1.00 0.00 O ATOM 469 CB LYS A 31 -16.853 12.910 -7.480 1.00 0.00 C ATOM 470 CG LYS A 31 -16.742 14.075 -8.448 1.00 0.00 C ATOM 471 CD LYS A 31 -16.290 13.616 -9.824 1.00 0.00 C ATOM 472 CE LYS A 31 -17.475 13.311 -10.727 1.00 0.00 C ATOM 473 NZ LYS A 31 -18.246 12.129 -10.251 1.00 0.00 N ATOM 0 H LYS A 31 -16.520 11.688 -5.204 1.00 0.00 H new ATOM 0 HA LYS A 31 -14.879 12.070 -7.622 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.274 12.052 -8.004 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -17.552 13.173 -6.686 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.707 14.575 -8.529 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -16.035 14.807 -8.058 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -15.672 14.389 -10.282 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -15.668 12.727 -9.726 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -18.132 14.180 -10.770 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -17.121 13.129 -11.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -18.609 11.599 -11.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -17.625 11.514 -9.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -19.043 12.448 -9.664 1.00 0.00 H new ATOM 487 N HIS A 32 -13.492 13.672 -6.202 1.00 0.00 N ATOM 488 CA HIS A 32 -12.705 14.782 -5.676 1.00 0.00 C ATOM 489 C HIS A 32 -12.779 15.989 -6.607 1.00 0.00 C ATOM 490 O HIS A 32 -12.913 15.842 -7.822 1.00 0.00 O ATOM 491 CB HIS A 32 -11.248 14.357 -5.488 1.00 0.00 C ATOM 492 CG HIS A 32 -10.498 15.208 -4.509 1.00 0.00 C ATOM 493 ND1 HIS A 32 -9.715 16.278 -4.886 1.00 0.00 N ATOM 494 CD2 HIS A 32 -10.417 15.141 -3.159 1.00 0.00 C ATOM 495 CE1 HIS A 32 -9.183 16.832 -3.812 1.00 0.00 C ATOM 496 NE2 HIS A 32 -9.593 16.161 -2.751 1.00 0.00 N ATOM 0 H HIS A 32 -12.941 12.865 -6.494 1.00 0.00 H new ATOM 0 HA HIS A 32 -13.121 15.065 -4.709 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -11.221 13.321 -5.152 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.740 14.393 -6.452 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -9.569 16.593 -5.845 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.908 14.420 -2.522 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.525 17.688 -3.803 1.00 0.00 H new ATOM 504 N VAL A 33 -12.692 17.183 -6.028 1.00 0.00 N ATOM 505 CA VAL A 33 -12.749 18.415 -6.805 1.00 0.00 C ATOM 506 C VAL A 33 -11.498 18.584 -7.660 1.00 0.00 C ATOM 507 O VAL A 33 -11.582 18.883 -8.852 1.00 0.00 O ATOM 508 CB VAL A 33 -12.906 19.647 -5.894 1.00 0.00 C ATOM 509 CG1 VAL A 33 -11.874 19.618 -4.776 1.00 0.00 C ATOM 510 CG2 VAL A 33 -12.789 20.928 -6.705 1.00 0.00 C ATOM 0 H VAL A 33 -12.582 17.323 -5.024 1.00 0.00 H new ATOM 0 HA VAL A 33 -13.621 18.340 -7.454 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.898 19.620 -5.443 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -12.000 20.496 -4.142 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -12.010 18.717 -4.179 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -10.872 19.621 -5.205 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -12.902 21.788 -6.045 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -11.812 20.966 -7.186 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -13.569 20.949 -7.466 1.00 0.00 H new ATOM 520 N LEU A 34 -10.337 18.391 -7.043 1.00 0.00 N ATOM 521 CA LEU A 34 -9.066 18.522 -7.747 1.00 0.00 C ATOM 522 C LEU A 34 -8.944 17.475 -8.850 1.00 0.00 C ATOM 523 O LEU A 34 -8.241 17.680 -9.840 1.00 0.00 O ATOM 524 CB LEU A 34 -7.901 18.384 -6.766 1.00 0.00 C ATOM 525 CG LEU A 34 -7.677 19.563 -5.818 1.00 0.00 C ATOM 526 CD1 LEU A 34 -6.672 19.197 -4.738 1.00 0.00 C ATOM 527 CD2 LEU A 34 -7.210 20.787 -6.592 1.00 0.00 C ATOM 0 H LEU A 34 -10.250 18.143 -6.057 1.00 0.00 H new ATOM 0 HA LEU A 34 -9.032 19.511 -8.205 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.061 17.488 -6.167 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.987 18.226 -7.339 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.625 19.802 -5.336 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.526 20.048 -4.073 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -7.047 18.349 -4.165 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.722 18.931 -5.201 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -7.055 21.617 -5.902 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.274 20.560 -7.102 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.966 21.063 -7.327 1.00 0.00 H new ATOM 539 N HIS A 35 -9.635 16.353 -8.673 1.00 0.00 N ATOM 540 CA HIS A 35 -9.607 15.275 -9.655 1.00 0.00 C ATOM 541 C HIS A 35 -11.001 15.015 -10.216 1.00 0.00 C ATOM 542 O HIS A 35 -11.301 13.911 -10.669 1.00 0.00 O ATOM 543 CB HIS A 35 -9.051 13.998 -9.024 1.00 0.00 C ATOM 544 CG HIS A 35 -8.294 13.135 -9.986 1.00 0.00 C ATOM 545 ND1 HIS A 35 -7.067 13.486 -10.507 1.00 0.00 N ATOM 546 CD2 HIS A 35 -8.597 11.929 -10.521 1.00 0.00 C ATOM 547 CE1 HIS A 35 -6.648 12.535 -11.321 1.00 0.00 C ATOM 548 NE2 HIS A 35 -7.558 11.578 -11.347 1.00 0.00 N ATOM 0 H HIS A 35 -10.221 16.167 -7.859 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.957 15.579 -10.475 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.395 14.267 -8.196 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.875 13.422 -8.603 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.490 11.351 -10.333 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.719 12.539 -11.872 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.499 10.718 -11.892 1.00 0.00 H new ATOM 556 N GLU A 36 -11.849 16.038 -10.182 1.00 0.00 N ATOM 557 CA GLU A 36 -13.212 15.918 -10.686 1.00 0.00 C ATOM 558 C GLU A 36 -13.258 15.022 -11.921 1.00 0.00 C ATOM 559 O GLU A 36 -14.193 14.242 -12.098 1.00 0.00 O ATOM 560 CB GLU A 36 -13.778 17.299 -11.023 1.00 0.00 C ATOM 561 CG GLU A 36 -12.938 18.073 -12.026 1.00 0.00 C ATOM 562 CD GLU A 36 -13.410 19.504 -12.200 1.00 0.00 C ATOM 563 OE1 GLU A 36 -13.134 20.333 -11.308 1.00 0.00 O ATOM 564 OE2 GLU A 36 -14.055 19.794 -13.230 1.00 0.00 O ATOM 0 H GLU A 36 -11.616 16.959 -9.811 1.00 0.00 H new ATOM 0 HA GLU A 36 -13.822 15.464 -9.906 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -14.786 17.182 -11.420 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -13.862 17.882 -10.106 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -11.898 18.074 -11.699 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -12.969 17.564 -12.990 1.00 0.00 H new ATOM 571 N GLU A 37 -12.242 15.142 -12.770 1.00 0.00 N ATOM 572 CA GLU A 37 -12.168 14.344 -13.988 1.00 0.00 C ATOM 573 C GLU A 37 -12.763 12.956 -13.767 1.00 0.00 C ATOM 574 O GLU A 37 -13.666 12.533 -14.489 1.00 0.00 O ATOM 575 CB GLU A 37 -10.717 14.220 -14.456 1.00 0.00 C ATOM 576 CG GLU A 37 -10.139 15.517 -14.998 1.00 0.00 C ATOM 577 CD GLU A 37 -11.098 16.240 -15.924 1.00 0.00 C ATOM 578 OE1 GLU A 37 -12.060 16.856 -15.420 1.00 0.00 O ATOM 579 OE2 GLU A 37 -10.885 16.190 -17.154 1.00 0.00 O ATOM 0 H GLU A 37 -11.460 15.783 -12.637 1.00 0.00 H new ATOM 0 HA GLU A 37 -12.749 14.851 -14.759 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.103 13.879 -13.622 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.658 13.454 -15.230 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.881 16.171 -14.165 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.214 15.303 -15.534 1.00 0.00 H new ATOM 586 N HIS A 38 -12.250 12.253 -12.763 1.00 0.00 N ATOM 587 CA HIS A 38 -12.730 10.912 -12.445 1.00 0.00 C ATOM 588 C HIS A 38 -12.941 10.753 -10.942 1.00 0.00 C ATOM 589 O HIS A 38 -12.707 11.683 -10.172 1.00 0.00 O ATOM 590 CB HIS A 38 -11.739 9.861 -12.947 1.00 0.00 C ATOM 591 CG HIS A 38 -11.008 10.271 -14.188 1.00 0.00 C ATOM 592 ND1 HIS A 38 -9.635 10.230 -14.301 1.00 0.00 N ATOM 593 CD2 HIS A 38 -11.468 10.730 -15.375 1.00 0.00 C ATOM 594 CE1 HIS A 38 -9.281 10.648 -15.503 1.00 0.00 C ATOM 595 NE2 HIS A 38 -10.375 10.957 -16.175 1.00 0.00 N ATOM 0 H HIS A 38 -11.502 12.589 -12.156 1.00 0.00 H new ATOM 0 HA HIS A 38 -13.687 10.767 -12.946 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -11.014 9.652 -12.160 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -12.275 8.932 -13.141 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -8.992 9.924 -13.570 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -12.502 10.888 -15.643 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -8.269 10.724 -15.873 1.00 0.00 H new ATOM 603 N GLU A 39 -13.387 9.568 -10.535 1.00 0.00 N ATOM 604 CA GLU A 39 -13.631 9.289 -9.125 1.00 0.00 C ATOM 605 C GLU A 39 -12.615 8.287 -8.584 1.00 0.00 C ATOM 606 O GLU A 39 -12.579 7.132 -9.011 1.00 0.00 O ATOM 607 CB GLU A 39 -15.050 8.751 -8.927 1.00 0.00 C ATOM 608 CG GLU A 39 -16.135 9.715 -9.377 1.00 0.00 C ATOM 609 CD GLU A 39 -17.434 9.013 -9.718 1.00 0.00 C ATOM 610 OE1 GLU A 39 -17.576 8.553 -10.871 1.00 0.00 O ATOM 611 OE2 GLU A 39 -18.310 8.923 -8.832 1.00 0.00 O ATOM 0 H GLU A 39 -13.586 8.788 -11.161 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.523 10.223 -8.573 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -15.155 7.816 -9.478 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -15.197 8.518 -7.872 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -16.317 10.445 -8.588 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -15.786 10.268 -10.249 1.00 0.00 H new ATOM 618 N LEU A 40 -11.792 8.736 -7.644 1.00 0.00 N ATOM 619 CA LEU A 40 -10.774 7.880 -7.045 1.00 0.00 C ATOM 620 C LEU A 40 -11.397 6.605 -6.485 1.00 0.00 C ATOM 621 O LEU A 40 -12.619 6.481 -6.409 1.00 0.00 O ATOM 622 CB LEU A 40 -10.037 8.631 -5.935 1.00 0.00 C ATOM 623 CG LEU A 40 -9.390 9.957 -6.337 1.00 0.00 C ATOM 624 CD1 LEU A 40 -8.748 9.843 -7.710 1.00 0.00 C ATOM 625 CD2 LEU A 40 -10.419 11.079 -6.319 1.00 0.00 C ATOM 0 H LEU A 40 -11.809 9.689 -7.280 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.062 7.604 -7.823 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.741 8.824 -5.125 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.262 7.978 -5.535 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.610 10.193 -5.613 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.293 10.796 -7.979 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.982 9.068 -7.690 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.508 9.583 -8.447 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -9.941 12.015 -6.608 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.220 10.849 -7.021 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -10.833 11.177 -5.315 1.00 0.00 H new ATOM 637 N GLU A 41 -10.547 5.661 -6.091 1.00 0.00 N ATOM 638 CA GLU A 41 -11.015 4.396 -5.536 1.00 0.00 C ATOM 639 C GLU A 41 -10.252 4.046 -4.262 1.00 0.00 C ATOM 640 O GLU A 41 -9.088 3.648 -4.311 1.00 0.00 O ATOM 641 CB GLU A 41 -10.856 3.273 -6.564 1.00 0.00 C ATOM 642 CG GLU A 41 -11.815 2.114 -6.351 1.00 0.00 C ATOM 643 CD GLU A 41 -11.571 0.971 -7.318 1.00 0.00 C ATOM 644 OE1 GLU A 41 -10.662 0.156 -7.056 1.00 0.00 O ATOM 645 OE2 GLU A 41 -12.290 0.892 -8.336 1.00 0.00 O ATOM 0 H GLU A 41 -9.532 5.748 -6.146 1.00 0.00 H new ATOM 0 HA GLU A 41 -12.071 4.505 -5.288 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -11.009 3.682 -7.563 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.833 2.899 -6.526 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.716 1.748 -5.329 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.839 2.469 -6.465 1.00 0.00 H new ATOM 652 N LEU A 42 -10.917 4.197 -3.122 1.00 0.00 N ATOM 653 CA LEU A 42 -10.303 3.898 -1.833 1.00 0.00 C ATOM 654 C LEU A 42 -9.447 2.638 -1.917 1.00 0.00 C ATOM 655 O LEU A 42 -9.960 1.520 -1.862 1.00 0.00 O ATOM 656 CB LEU A 42 -11.380 3.726 -0.760 1.00 0.00 C ATOM 657 CG LEU A 42 -10.909 3.846 0.689 1.00 0.00 C ATOM 658 CD1 LEU A 42 -10.451 5.266 0.986 1.00 0.00 C ATOM 659 CD2 LEU A 42 -12.016 3.430 1.646 1.00 0.00 C ATOM 0 H LEU A 42 -11.881 4.525 -3.064 1.00 0.00 H new ATOM 0 HA LEU A 42 -9.660 4.735 -1.562 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -12.157 4.471 -0.931 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.842 2.747 -0.891 1.00 0.00 H new ATOM 0 HG LEU A 42 -10.062 3.175 0.832 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.119 5.332 2.022 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.626 5.528 0.324 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -11.279 5.956 0.825 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -11.663 3.522 2.673 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -12.883 4.075 1.502 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -12.297 2.395 1.450 1.00 0.00 H new ATOM 671 N THR A 43 -8.137 2.826 -2.049 1.00 0.00 N ATOM 672 CA THR A 43 -7.209 1.706 -2.140 1.00 0.00 C ATOM 673 C THR A 43 -6.352 1.599 -0.884 1.00 0.00 C ATOM 674 O THR A 43 -5.910 2.608 -0.334 1.00 0.00 O ATOM 675 CB THR A 43 -6.287 1.838 -3.367 1.00 0.00 C ATOM 676 OG1 THR A 43 -7.037 1.623 -4.568 1.00 0.00 O ATOM 677 CG2 THR A 43 -5.142 0.840 -3.292 1.00 0.00 C ATOM 0 H THR A 43 -7.695 3.744 -2.095 1.00 0.00 H new ATOM 0 HA THR A 43 -7.812 0.804 -2.243 1.00 0.00 H new ATOM 0 HB THR A 43 -5.870 2.845 -3.375 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.772 2.269 -4.614 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.504 0.952 -4.169 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.557 1.025 -2.391 1.00 0.00 H new ATOM 0 HG23 THR A 43 -5.544 -0.173 -3.262 1.00 0.00 H new ATOM 685 N ARG A 44 -6.121 0.370 -0.434 1.00 0.00 N ATOM 686 CA ARG A 44 -5.317 0.132 0.759 1.00 0.00 C ATOM 687 C ARG A 44 -3.863 0.529 0.522 1.00 0.00 C ATOM 688 O ARG A 44 -3.183 -0.043 -0.331 1.00 0.00 O ATOM 689 CB ARG A 44 -5.395 -1.341 1.166 1.00 0.00 C ATOM 690 CG ARG A 44 -6.620 -1.678 2.001 1.00 0.00 C ATOM 691 CD ARG A 44 -6.521 -1.088 3.399 1.00 0.00 C ATOM 692 NE ARG A 44 -5.617 -1.854 4.253 1.00 0.00 N ATOM 693 CZ ARG A 44 -4.316 -1.607 4.354 1.00 0.00 C ATOM 694 NH1 ARG A 44 -3.770 -0.619 3.659 1.00 0.00 N ATOM 695 NH2 ARG A 44 -3.559 -2.348 5.153 1.00 0.00 N ATOM 0 H ARG A 44 -6.479 -0.476 -0.877 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.717 0.747 1.566 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.397 -1.958 0.267 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.499 -1.602 1.729 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -7.514 -1.298 1.507 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.729 -2.760 2.069 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.172 -0.057 3.334 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.512 -1.061 3.852 1.00 0.00 H new ATOM 0 HE ARG A 44 -6.006 -2.621 4.802 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.349 -0.047 3.045 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -2.771 -0.431 3.738 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -3.976 -3.108 5.690 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.560 -2.158 5.230 1.00 0.00 H new ATOM 709 N VAL A 45 -3.392 1.512 1.283 1.00 0.00 N ATOM 710 CA VAL A 45 -2.018 1.985 1.157 1.00 0.00 C ATOM 711 C VAL A 45 -1.380 2.190 2.526 1.00 0.00 C ATOM 712 O VAL A 45 -1.975 2.799 3.414 1.00 0.00 O ATOM 713 CB VAL A 45 -1.950 3.306 0.368 1.00 0.00 C ATOM 714 CG1 VAL A 45 -0.511 3.782 0.245 1.00 0.00 C ATOM 715 CG2 VAL A 45 -2.585 3.140 -1.005 1.00 0.00 C ATOM 0 H VAL A 45 -3.941 1.996 1.993 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.467 1.217 0.614 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.512 4.064 0.914 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.484 4.716 -0.316 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.095 3.943 1.239 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.078 3.028 -0.277 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.528 4.083 -1.549 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -2.053 2.368 -1.561 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.629 2.850 -0.890 1.00 0.00 H new ATOM 725 N GLN A 46 -0.165 1.676 2.688 1.00 0.00 N ATOM 726 CA GLN A 46 0.555 1.802 3.950 1.00 0.00 C ATOM 727 C GLN A 46 0.857 3.265 4.260 1.00 0.00 C ATOM 728 O GLN A 46 0.505 3.769 5.327 1.00 0.00 O ATOM 729 CB GLN A 46 1.856 1.000 3.902 1.00 0.00 C ATOM 730 CG GLN A 46 2.778 1.265 5.081 1.00 0.00 C ATOM 731 CD GLN A 46 2.062 1.173 6.414 1.00 0.00 C ATOM 732 OE1 GLN A 46 0.997 0.566 6.519 1.00 0.00 O ATOM 733 NE2 GLN A 46 2.646 1.778 7.443 1.00 0.00 N ATOM 0 H GLN A 46 0.341 1.169 1.962 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.079 1.404 4.742 1.00 0.00 H new ATOM 0 HB2 GLN A 46 1.617 -0.063 3.870 1.00 0.00 H new ATOM 0 HB3 GLN A 46 2.384 1.236 2.978 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.599 0.548 5.064 1.00 0.00 H new ATOM 0 HG3 GLN A 46 3.218 2.257 4.977 1.00 0.00 H new ATOM 0 HE21 GLN A 46 3.530 2.270 7.311 1.00 0.00 H new ATOM 0 HE22 GLN A 46 2.211 1.750 8.365 1.00 0.00 H new ATOM 742 N VAL A 47 1.512 3.941 3.322 1.00 0.00 N ATOM 743 CA VAL A 47 1.861 5.346 3.495 1.00 0.00 C ATOM 744 C VAL A 47 1.897 6.072 2.154 1.00 0.00 C ATOM 745 O VAL A 47 2.255 5.489 1.130 1.00 0.00 O ATOM 746 CB VAL A 47 3.227 5.504 4.189 1.00 0.00 C ATOM 747 CG1 VAL A 47 3.761 6.915 4.001 1.00 0.00 C ATOM 748 CG2 VAL A 47 3.116 5.158 5.666 1.00 0.00 C ATOM 0 H VAL A 47 1.812 3.538 2.434 1.00 0.00 H new ATOM 0 HA VAL A 47 1.089 5.789 4.124 1.00 0.00 H new ATOM 0 HB VAL A 47 3.932 4.811 3.729 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.727 7.008 4.498 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.879 7.121 2.937 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.060 7.630 4.433 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.090 5.275 6.141 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.397 5.824 6.143 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.781 4.126 5.774 1.00 0.00 H new ATOM 758 N TYR A 48 1.525 7.347 2.169 1.00 0.00 N ATOM 759 CA TYR A 48 1.513 8.153 0.954 1.00 0.00 C ATOM 760 C TYR A 48 1.527 9.642 1.288 1.00 0.00 C ATOM 761 O TYR A 48 1.575 10.029 2.456 1.00 0.00 O ATOM 762 CB TYR A 48 0.283 7.820 0.108 1.00 0.00 C ATOM 763 CG TYR A 48 -1.027 8.101 0.808 1.00 0.00 C ATOM 764 CD1 TYR A 48 -1.466 7.296 1.852 1.00 0.00 C ATOM 765 CD2 TYR A 48 -1.826 9.171 0.425 1.00 0.00 C ATOM 766 CE1 TYR A 48 -2.663 7.548 2.493 1.00 0.00 C ATOM 767 CE2 TYR A 48 -3.024 9.432 1.062 1.00 0.00 C ATOM 768 CZ TYR A 48 -3.438 8.617 2.095 1.00 0.00 C ATOM 769 OH TYR A 48 -4.631 8.873 2.733 1.00 0.00 O ATOM 0 H TYR A 48 1.228 7.844 3.008 1.00 0.00 H new ATOM 0 HA TYR A 48 2.412 7.919 0.384 1.00 0.00 H new ATOM 0 HB2 TYR A 48 0.322 8.395 -0.817 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.318 6.767 -0.170 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -0.861 6.459 2.168 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.505 9.810 -0.385 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.990 6.911 3.302 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.633 10.269 0.753 1.00 0.00 H new ATOM 0 HH TYR A 48 -5.056 8.026 2.984 1.00 0.00 H new ATOM 779 N THR A 49 1.482 10.474 0.252 1.00 0.00 N ATOM 780 CA THR A 49 1.490 11.920 0.433 1.00 0.00 C ATOM 781 C THR A 49 0.274 12.563 -0.225 1.00 0.00 C ATOM 782 O THR A 49 0.210 12.684 -1.449 1.00 0.00 O ATOM 783 CB THR A 49 2.769 12.553 -0.147 1.00 0.00 C ATOM 784 OG1 THR A 49 3.912 11.774 0.222 1.00 0.00 O ATOM 785 CG2 THR A 49 2.940 13.981 0.349 1.00 0.00 C ATOM 0 H THR A 49 1.440 10.171 -0.721 1.00 0.00 H new ATOM 0 HA THR A 49 1.459 12.104 1.507 1.00 0.00 H new ATOM 0 HB THR A 49 2.678 12.572 -1.233 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.721 12.182 -0.152 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.850 14.407 -0.074 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.082 14.579 0.040 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.011 13.982 1.437 1.00 0.00 H new ATOM 793 N CYS A 50 -0.688 12.975 0.594 1.00 0.00 N ATOM 794 CA CYS A 50 -1.902 13.606 0.091 1.00 0.00 C ATOM 795 C CYS A 50 -1.574 14.890 -0.666 1.00 0.00 C ATOM 796 O CYS A 50 -1.003 15.825 -0.105 1.00 0.00 O ATOM 797 CB CYS A 50 -2.858 13.912 1.246 1.00 0.00 C ATOM 798 SG CYS A 50 -4.465 14.591 0.720 1.00 0.00 S ATOM 0 H CYS A 50 -0.650 12.883 1.609 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.384 12.912 -0.598 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.030 12.997 1.813 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.380 14.621 1.922 1.00 0.00 H new ATOM 0 HG CYS A 50 -4.868 15.473 1.586 1.00 0.00 H new ATOM 803 N ASP A 51 -1.940 14.927 -1.943 1.00 0.00 N ATOM 804 CA ASP A 51 -1.687 16.096 -2.777 1.00 0.00 C ATOM 805 C ASP A 51 -2.818 17.112 -2.647 1.00 0.00 C ATOM 806 O ASP A 51 -3.130 17.833 -3.594 1.00 0.00 O ATOM 807 CB ASP A 51 -1.524 15.679 -4.240 1.00 0.00 C ATOM 808 CG ASP A 51 -1.344 16.868 -5.164 1.00 0.00 C ATOM 809 OD1 ASP A 51 -0.654 17.830 -4.765 1.00 0.00 O ATOM 810 OD2 ASP A 51 -1.891 16.835 -6.285 1.00 0.00 O ATOM 0 H ASP A 51 -2.413 14.161 -2.423 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.763 16.563 -2.435 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.663 15.017 -4.332 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -2.399 15.109 -4.552 1.00 0.00 H new ATOM 815 N LYS A 52 -3.428 17.162 -1.468 1.00 0.00 N ATOM 816 CA LYS A 52 -4.524 18.089 -1.213 1.00 0.00 C ATOM 817 C LYS A 52 -4.221 18.971 -0.006 1.00 0.00 C ATOM 818 O LYS A 52 -4.237 20.199 -0.102 1.00 0.00 O ATOM 819 CB LYS A 52 -5.827 17.319 -0.981 1.00 0.00 C ATOM 820 CG LYS A 52 -7.034 18.216 -0.772 1.00 0.00 C ATOM 821 CD LYS A 52 -8.119 17.514 0.027 1.00 0.00 C ATOM 822 CE LYS A 52 -9.084 18.510 0.652 1.00 0.00 C ATOM 823 NZ LYS A 52 -10.265 17.834 1.256 1.00 0.00 N ATOM 0 H LYS A 52 -3.182 16.571 -0.674 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.637 18.728 -2.089 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.012 16.668 -1.836 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.708 16.675 -0.110 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.728 19.124 -0.252 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.433 18.522 -1.739 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.668 16.833 -0.623 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.662 16.909 0.810 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -8.565 19.087 1.417 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -9.419 19.217 -0.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -11.108 18.431 1.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -10.418 16.918 0.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -10.096 17.680 2.271 1.00 0.00 H new ATOM 837 N CYS A 53 -3.943 18.338 1.129 1.00 0.00 N ATOM 838 CA CYS A 53 -3.635 19.065 2.354 1.00 0.00 C ATOM 839 C CYS A 53 -2.152 18.950 2.696 1.00 0.00 C ATOM 840 O CYS A 53 -1.699 19.464 3.719 1.00 0.00 O ATOM 841 CB CYS A 53 -4.479 18.532 3.514 1.00 0.00 C ATOM 842 SG CYS A 53 -4.173 16.781 3.914 1.00 0.00 S ATOM 0 H CYS A 53 -3.925 17.323 1.225 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.873 20.116 2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.282 19.136 4.400 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.534 18.659 3.270 1.00 0.00 H new ATOM 0 HG CYS A 53 -5.258 16.094 3.713 1.00 0.00 H new ATOM 847 N GLU A 54 -1.401 18.274 1.832 1.00 0.00 N ATOM 848 CA GLU A 54 0.030 18.092 2.043 1.00 0.00 C ATOM 849 C GLU A 54 0.294 17.264 3.297 1.00 0.00 C ATOM 850 O GLU A 54 1.124 17.627 4.129 1.00 0.00 O ATOM 851 CB GLU A 54 0.727 19.449 2.158 1.00 0.00 C ATOM 852 CG GLU A 54 1.072 20.073 0.816 1.00 0.00 C ATOM 853 CD GLU A 54 2.394 19.575 0.265 1.00 0.00 C ATOM 854 OE1 GLU A 54 3.396 19.604 1.010 1.00 0.00 O ATOM 855 OE2 GLU A 54 2.428 19.158 -0.912 1.00 0.00 O ATOM 0 H GLU A 54 -1.760 17.844 0.980 1.00 0.00 H new ATOM 0 HA GLU A 54 0.433 17.556 1.184 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.084 20.132 2.712 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.641 19.330 2.739 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.279 19.852 0.102 1.00 0.00 H new ATOM 0 HG3 GLU A 54 1.112 21.157 0.923 1.00 0.00 H new ATOM 862 N GLU A 55 -0.419 16.149 3.424 1.00 0.00 N ATOM 863 CA GLU A 55 -0.262 15.270 4.576 1.00 0.00 C ATOM 864 C GLU A 55 0.057 13.845 4.134 1.00 0.00 C ATOM 865 O GLU A 55 0.260 13.583 2.949 1.00 0.00 O ATOM 866 CB GLU A 55 -1.533 15.279 5.429 1.00 0.00 C ATOM 867 CG GLU A 55 -1.660 16.503 6.319 1.00 0.00 C ATOM 868 CD GLU A 55 -0.775 16.426 7.548 1.00 0.00 C ATOM 869 OE1 GLU A 55 -0.747 15.356 8.191 1.00 0.00 O ATOM 870 OE2 GLU A 55 -0.111 17.435 7.866 1.00 0.00 O ATOM 0 H GLU A 55 -1.110 15.834 2.744 1.00 0.00 H new ATOM 0 HA GLU A 55 0.571 15.641 5.173 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.401 15.226 4.772 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -1.549 14.384 6.051 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -1.402 17.393 5.745 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.699 16.615 6.630 1.00 0.00 H new ATOM 877 N GLU A 56 0.100 12.928 5.097 1.00 0.00 N ATOM 878 CA GLU A 56 0.396 11.530 4.807 1.00 0.00 C ATOM 879 C GLU A 56 -0.621 10.609 5.475 1.00 0.00 C ATOM 880 O GLU A 56 -0.750 10.593 6.698 1.00 0.00 O ATOM 881 CB GLU A 56 1.808 11.177 5.277 1.00 0.00 C ATOM 882 CG GLU A 56 2.042 9.683 5.432 1.00 0.00 C ATOM 883 CD GLU A 56 3.314 9.368 6.194 1.00 0.00 C ATOM 884 OE1 GLU A 56 4.410 9.602 5.642 1.00 0.00 O ATOM 885 OE2 GLU A 56 3.215 8.887 7.342 1.00 0.00 O ATOM 0 H GLU A 56 -0.066 13.129 6.083 1.00 0.00 H new ATOM 0 HA GLU A 56 0.335 11.388 3.728 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.530 11.577 4.565 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.997 11.667 6.232 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.193 9.238 5.950 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.090 9.222 4.445 1.00 0.00 H new ATOM 892 N GLY A 57 -1.340 9.842 4.662 1.00 0.00 N ATOM 893 CA GLY A 57 -2.336 8.929 5.191 1.00 0.00 C ATOM 894 C GLY A 57 -1.751 7.578 5.551 1.00 0.00 C ATOM 895 O GLY A 57 -0.536 7.384 5.497 1.00 0.00 O ATOM 0 H GLY A 57 -1.251 9.837 3.646 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.795 9.370 6.076 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.128 8.794 4.455 1.00 0.00 H new ATOM 899 N THR A 58 -2.617 6.640 5.922 1.00 0.00 N ATOM 900 CA THR A 58 -2.179 5.301 6.295 1.00 0.00 C ATOM 901 C THR A 58 -3.337 4.310 6.247 1.00 0.00 C ATOM 902 O THR A 58 -4.474 4.654 6.572 1.00 0.00 O ATOM 903 CB THR A 58 -1.563 5.284 7.707 1.00 0.00 C ATOM 904 OG1 THR A 58 -2.428 5.958 8.627 1.00 0.00 O ATOM 905 CG2 THR A 58 -0.195 5.951 7.708 1.00 0.00 C ATOM 0 H THR A 58 -3.626 6.783 5.972 1.00 0.00 H new ATOM 0 HA THR A 58 -1.420 5.004 5.571 1.00 0.00 H new ATOM 0 HB THR A 58 -1.444 4.245 8.015 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.030 5.941 9.522 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.221 5.927 8.715 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.470 5.418 7.028 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.295 6.986 7.381 1.00 0.00 H new ATOM 913 N ILE A 59 -3.041 3.080 5.842 1.00 0.00 N ATOM 914 CA ILE A 59 -4.058 2.040 5.754 1.00 0.00 C ATOM 915 C ILE A 59 -5.315 2.557 5.064 1.00 0.00 C ATOM 916 O ILE A 59 -6.411 2.039 5.278 1.00 0.00 O ATOM 917 CB ILE A 59 -4.435 1.502 7.147 1.00 0.00 C ATOM 918 CG1 ILE A 59 -3.175 1.158 7.943 1.00 0.00 C ATOM 919 CG2 ILE A 59 -5.336 0.282 7.018 1.00 0.00 C ATOM 920 CD1 ILE A 59 -2.288 0.139 7.261 1.00 0.00 C ATOM 0 H ILE A 59 -2.105 2.779 5.570 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.630 1.230 5.164 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.981 2.278 7.684 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.603 2.070 8.113 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.466 0.777 8.922 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -5.594 -0.087 8.011 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.246 0.557 6.485 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -4.814 -0.499 6.465 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.414 -0.056 7.882 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.844 -0.787 7.115 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -1.967 0.526 6.294 1.00 0.00 H new ATOM 932 N TRP A 60 -5.149 3.581 4.234 1.00 0.00 N ATOM 933 CA TRP A 60 -6.271 4.167 3.510 1.00 0.00 C ATOM 934 C TRP A 60 -5.802 5.302 2.606 1.00 0.00 C ATOM 935 O TRP A 60 -5.062 6.186 3.037 1.00 0.00 O ATOM 936 CB TRP A 60 -7.324 4.684 4.492 1.00 0.00 C ATOM 937 CG TRP A 60 -8.267 3.619 4.966 1.00 0.00 C ATOM 938 CD1 TRP A 60 -8.647 3.376 6.255 1.00 0.00 C ATOM 939 CD2 TRP A 60 -8.946 2.653 4.156 1.00 0.00 C ATOM 940 NE1 TRP A 60 -9.522 2.317 6.295 1.00 0.00 N ATOM 941 CE2 TRP A 60 -9.722 1.857 5.021 1.00 0.00 C ATOM 942 CE3 TRP A 60 -8.976 2.385 2.785 1.00 0.00 C ATOM 943 CZ2 TRP A 60 -10.517 0.812 4.557 1.00 0.00 C ATOM 944 CZ3 TRP A 60 -9.765 1.348 2.326 1.00 0.00 C ATOM 945 CH2 TRP A 60 -10.527 0.572 3.210 1.00 0.00 C ATOM 0 H TRP A 60 -4.249 4.022 4.046 1.00 0.00 H new ATOM 0 HA TRP A 60 -6.715 3.390 2.887 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.822 5.125 5.353 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.896 5.480 4.015 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.310 3.934 7.116 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -9.953 1.936 7.137 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -8.393 2.978 2.096 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -11.105 0.212 5.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -9.795 1.132 1.268 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -11.134 -0.232 2.820 1.00 0.00 H new ATOM 956 N SER A 61 -6.237 5.271 1.350 1.00 0.00 N ATOM 957 CA SER A 61 -5.858 6.295 0.384 1.00 0.00 C ATOM 958 C SER A 61 -6.595 6.096 -0.937 1.00 0.00 C ATOM 959 O SER A 61 -6.477 5.049 -1.575 1.00 0.00 O ATOM 960 CB SER A 61 -4.347 6.268 0.147 1.00 0.00 C ATOM 961 OG SER A 61 -3.916 7.438 -0.527 1.00 0.00 O ATOM 0 H SER A 61 -6.852 4.548 0.978 1.00 0.00 H new ATOM 0 HA SER A 61 -6.137 7.266 0.793 1.00 0.00 H new ATOM 0 HB2 SER A 61 -3.827 6.182 1.101 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.083 5.388 -0.440 1.00 0.00 H new ATOM 0 HG SER A 61 -3.303 7.940 0.049 1.00 0.00 H new ATOM 967 N TYR A 62 -7.356 7.107 -1.340 1.00 0.00 N ATOM 968 CA TYR A 62 -8.116 7.043 -2.583 1.00 0.00 C ATOM 969 C TYR A 62 -7.187 7.101 -3.792 1.00 0.00 C ATOM 970 O TYR A 62 -6.755 8.178 -4.207 1.00 0.00 O ATOM 971 CB TYR A 62 -9.127 8.189 -2.647 1.00 0.00 C ATOM 972 CG TYR A 62 -10.429 7.887 -1.940 1.00 0.00 C ATOM 973 CD1 TYR A 62 -11.418 7.131 -2.557 1.00 0.00 C ATOM 974 CD2 TYR A 62 -10.669 8.357 -0.655 1.00 0.00 C ATOM 975 CE1 TYR A 62 -12.610 6.854 -1.915 1.00 0.00 C ATOM 976 CE2 TYR A 62 -11.857 8.084 -0.005 1.00 0.00 C ATOM 977 CZ TYR A 62 -12.824 7.332 -0.639 1.00 0.00 C ATOM 978 OH TYR A 62 -14.009 7.057 0.005 1.00 0.00 O ATOM 0 H TYR A 62 -7.463 7.981 -0.824 1.00 0.00 H new ATOM 0 HA TYR A 62 -8.652 6.094 -2.604 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -8.682 9.081 -2.205 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -9.335 8.421 -3.691 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -11.252 6.753 -3.555 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -9.914 8.946 -0.156 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -13.370 6.267 -2.409 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -12.028 8.457 0.994 1.00 0.00 H new ATOM 0 HH TYR A 62 -14.290 6.142 -0.204 1.00 0.00 H new ATOM 988 N HIS A 63 -6.884 5.936 -4.355 1.00 0.00 N ATOM 989 CA HIS A 63 -6.007 5.852 -5.518 1.00 0.00 C ATOM 990 C HIS A 63 -6.817 5.653 -6.795 1.00 0.00 C ATOM 991 O HIS A 63 -7.823 4.942 -6.801 1.00 0.00 O ATOM 992 CB HIS A 63 -5.009 4.707 -5.349 1.00 0.00 C ATOM 993 CG HIS A 63 -4.164 4.466 -6.562 1.00 0.00 C ATOM 994 ND1 HIS A 63 -3.084 5.256 -6.896 1.00 0.00 N ATOM 995 CD2 HIS A 63 -4.244 3.514 -7.522 1.00 0.00 C ATOM 996 CE1 HIS A 63 -2.538 4.802 -8.010 1.00 0.00 C ATOM 997 NE2 HIS A 63 -3.222 3.746 -8.410 1.00 0.00 N ATOM 0 H HIS A 63 -7.233 5.036 -4.025 1.00 0.00 H new ATOM 0 HA HIS A 63 -5.460 6.791 -5.598 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -4.359 4.924 -4.501 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -5.553 3.794 -5.108 1.00 0.00 H new ATOM 0 HD1 HIS A 63 -2.758 6.064 -6.366 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -4.975 2.721 -7.579 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -1.678 5.223 -8.509 1.00 0.00 H new ATOM 1005 N CYS A 64 -6.373 6.286 -7.876 1.00 0.00 N ATOM 1006 CA CYS A 64 -7.057 6.180 -9.159 1.00 0.00 C ATOM 1007 C CYS A 64 -6.204 5.416 -10.168 1.00 0.00 C ATOM 1008 O CYS A 64 -5.084 5.820 -10.482 1.00 0.00 O ATOM 1009 CB CYS A 64 -7.385 7.572 -9.703 1.00 0.00 C ATOM 1010 SG CYS A 64 -7.900 7.586 -11.450 1.00 0.00 S ATOM 0 H CYS A 64 -5.542 6.878 -7.889 1.00 0.00 H new ATOM 0 HA CYS A 64 -7.985 5.630 -9.003 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.179 8.009 -9.098 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -6.509 8.211 -9.589 1.00 0.00 H new ATOM 0 HG CYS A 64 -8.157 8.806 -11.817 1.00 0.00 H new ATOM 1015 N ASP A 65 -6.741 4.311 -10.673 1.00 0.00 N ATOM 1016 CA ASP A 65 -6.031 3.491 -11.647 1.00 0.00 C ATOM 1017 C ASP A 65 -6.077 4.130 -13.032 1.00 0.00 C ATOM 1018 O ASP A 65 -6.069 3.435 -14.047 1.00 0.00 O ATOM 1019 CB ASP A 65 -6.634 2.087 -11.700 1.00 0.00 C ATOM 1020 CG ASP A 65 -5.873 1.164 -12.632 1.00 0.00 C ATOM 1021 OD1 ASP A 65 -4.631 1.280 -12.697 1.00 0.00 O ATOM 1022 OD2 ASP A 65 -6.519 0.327 -13.295 1.00 0.00 O ATOM 0 H ASP A 65 -7.667 3.962 -10.424 1.00 0.00 H new ATOM 0 HA ASP A 65 -4.989 3.419 -11.334 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -6.642 1.660 -10.697 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.672 2.153 -12.026 1.00 0.00 H new ATOM 1027 N GLU A 66 -6.126 5.458 -13.064 1.00 0.00 N ATOM 1028 CA GLU A 66 -6.175 6.190 -14.324 1.00 0.00 C ATOM 1029 C GLU A 66 -5.209 7.371 -14.306 1.00 0.00 C ATOM 1030 O GLU A 66 -4.615 7.718 -15.327 1.00 0.00 O ATOM 1031 CB GLU A 66 -7.597 6.685 -14.597 1.00 0.00 C ATOM 1032 CG GLU A 66 -7.854 7.026 -16.055 1.00 0.00 C ATOM 1033 CD GLU A 66 -8.205 5.806 -16.886 1.00 0.00 C ATOM 1034 OE1 GLU A 66 -7.461 4.806 -16.816 1.00 0.00 O ATOM 1035 OE2 GLU A 66 -9.224 5.853 -17.605 1.00 0.00 O ATOM 0 H GLU A 66 -6.133 6.048 -12.232 1.00 0.00 H new ATOM 0 HA GLU A 66 -5.875 5.510 -15.121 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -8.306 5.919 -14.281 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -7.789 7.568 -13.987 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -8.667 7.750 -16.117 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -6.969 7.504 -16.474 1.00 0.00 H new ATOM 1042 N CYS A 67 -5.056 7.985 -13.137 1.00 0.00 N ATOM 1043 CA CYS A 67 -4.163 9.127 -12.984 1.00 0.00 C ATOM 1044 C CYS A 67 -3.316 8.990 -11.722 1.00 0.00 C ATOM 1045 O CYS A 67 -2.808 9.979 -11.192 1.00 0.00 O ATOM 1046 CB CYS A 67 -4.969 10.427 -12.932 1.00 0.00 C ATOM 1047 SG CYS A 67 -6.488 10.401 -13.936 1.00 0.00 S ATOM 0 H CYS A 67 -5.539 7.710 -12.282 1.00 0.00 H new ATOM 0 HA CYS A 67 -3.497 9.154 -13.846 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -5.235 10.636 -11.896 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.337 11.248 -13.270 1.00 0.00 H new ATOM 0 HG CYS A 67 -7.301 11.325 -13.517 1.00 0.00 H new ATOM 1052 N ASP A 68 -3.168 7.759 -11.247 1.00 0.00 N ATOM 1053 CA ASP A 68 -2.382 7.491 -10.048 1.00 0.00 C ATOM 1054 C ASP A 68 -2.531 8.622 -9.036 1.00 0.00 C ATOM 1055 O ASP A 68 -1.546 9.102 -8.475 1.00 0.00 O ATOM 1056 CB ASP A 68 -0.907 7.306 -10.411 1.00 0.00 C ATOM 1057 CG ASP A 68 -0.661 6.037 -11.202 1.00 0.00 C ATOM 1058 OD1 ASP A 68 -0.496 4.969 -10.576 1.00 0.00 O ATOM 1059 OD2 ASP A 68 -0.634 6.111 -12.449 1.00 0.00 O ATOM 0 H ASP A 68 -3.582 6.930 -11.674 1.00 0.00 H new ATOM 0 HA ASP A 68 -2.756 6.572 -9.596 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -0.568 8.164 -10.992 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -0.311 7.283 -9.499 1.00 0.00 H new ATOM 1064 N PHE A 69 -3.770 9.046 -8.809 1.00 0.00 N ATOM 1065 CA PHE A 69 -4.049 10.123 -7.866 1.00 0.00 C ATOM 1066 C PHE A 69 -4.405 9.564 -6.491 1.00 0.00 C ATOM 1067 O PHE A 69 -5.295 8.724 -6.362 1.00 0.00 O ATOM 1068 CB PHE A 69 -5.191 11.000 -8.383 1.00 0.00 C ATOM 1069 CG PHE A 69 -5.210 12.376 -7.783 1.00 0.00 C ATOM 1070 CD1 PHE A 69 -4.107 13.208 -7.891 1.00 0.00 C ATOM 1071 CD2 PHE A 69 -6.330 12.839 -7.111 1.00 0.00 C ATOM 1072 CE1 PHE A 69 -4.121 14.475 -7.339 1.00 0.00 C ATOM 1073 CE2 PHE A 69 -6.350 14.105 -6.557 1.00 0.00 C ATOM 1074 CZ PHE A 69 -5.244 14.925 -6.672 1.00 0.00 C ATOM 0 H PHE A 69 -4.597 8.660 -9.265 1.00 0.00 H new ATOM 0 HA PHE A 69 -3.149 10.730 -7.770 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -5.110 11.086 -9.467 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -6.140 10.508 -8.172 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -3.227 12.862 -8.412 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -7.198 12.203 -7.019 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -3.254 15.113 -7.429 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -7.229 14.453 -6.035 1.00 0.00 H new ATOM 0 HZ PHE A 69 -5.257 15.915 -6.241 1.00 0.00 H new ATOM 1084 N ASP A 70 -3.701 10.036 -5.468 1.00 0.00 N ATOM 1085 CA ASP A 70 -3.942 9.584 -4.102 1.00 0.00 C ATOM 1086 C ASP A 70 -4.512 10.713 -3.249 1.00 0.00 C ATOM 1087 O ASP A 70 -4.224 11.888 -3.483 1.00 0.00 O ATOM 1088 CB ASP A 70 -2.647 9.062 -3.479 1.00 0.00 C ATOM 1089 CG ASP A 70 -1.945 8.051 -4.365 1.00 0.00 C ATOM 1090 OD1 ASP A 70 -2.633 7.385 -5.166 1.00 0.00 O ATOM 1091 OD2 ASP A 70 -0.707 7.928 -4.258 1.00 0.00 O ATOM 0 H ASP A 70 -2.960 10.731 -5.558 1.00 0.00 H new ATOM 0 HA ASP A 70 -4.671 8.775 -4.137 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -1.976 9.899 -3.286 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.870 8.604 -2.515 1.00 0.00 H new ATOM 1096 N LEU A 71 -5.322 10.350 -2.261 1.00 0.00 N ATOM 1097 CA LEU A 71 -5.933 11.333 -1.373 1.00 0.00 C ATOM 1098 C LEU A 71 -6.235 10.721 -0.008 1.00 0.00 C ATOM 1099 O LEU A 71 -6.005 9.532 0.215 1.00 0.00 O ATOM 1100 CB LEU A 71 -7.219 11.880 -1.994 1.00 0.00 C ATOM 1101 CG LEU A 71 -7.040 12.903 -3.116 1.00 0.00 C ATOM 1102 CD1 LEU A 71 -8.382 13.249 -3.743 1.00 0.00 C ATOM 1103 CD2 LEU A 71 -6.355 14.157 -2.591 1.00 0.00 C ATOM 0 H LEU A 71 -5.571 9.383 -2.054 1.00 0.00 H new ATOM 0 HA LEU A 71 -5.226 12.151 -1.236 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -7.796 11.041 -2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -7.814 12.338 -1.204 1.00 0.00 H new ATOM 0 HG LEU A 71 -6.406 12.462 -3.885 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -8.234 13.978 -4.539 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.834 12.347 -4.156 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -9.041 13.670 -2.983 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -6.236 14.874 -3.403 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -6.963 14.600 -1.802 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -5.375 13.896 -2.191 1.00 0.00 H new ATOM 1115 N HIS A 72 -6.753 11.540 0.901 1.00 0.00 N ATOM 1116 CA HIS A 72 -7.089 11.079 2.243 1.00 0.00 C ATOM 1117 C HIS A 72 -8.556 10.666 2.324 1.00 0.00 C ATOM 1118 O HIS A 72 -9.403 11.207 1.615 1.00 0.00 O ATOM 1119 CB HIS A 72 -6.798 12.173 3.270 1.00 0.00 C ATOM 1120 CG HIS A 72 -5.400 12.135 3.805 1.00 0.00 C ATOM 1121 ND1 HIS A 72 -4.474 13.128 3.562 1.00 0.00 N ATOM 1122 CD2 HIS A 72 -4.772 11.218 4.577 1.00 0.00 C ATOM 1123 CE1 HIS A 72 -3.336 12.821 4.160 1.00 0.00 C ATOM 1124 NE2 HIS A 72 -3.491 11.667 4.784 1.00 0.00 N ATOM 0 H HIS A 72 -6.949 12.527 0.733 1.00 0.00 H new ATOM 0 HA HIS A 72 -6.471 10.209 2.466 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -6.977 13.146 2.813 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -7.499 12.077 4.100 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -4.641 13.968 3.008 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.199 10.303 4.959 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -2.433 13.413 4.142 1.00 0.00 H new ATOM 1132 N ALA A 73 -8.847 9.703 3.193 1.00 0.00 N ATOM 1133 CA ALA A 73 -10.211 9.219 3.367 1.00 0.00 C ATOM 1134 C ALA A 73 -11.151 10.354 3.758 1.00 0.00 C ATOM 1135 O ALA A 73 -12.267 10.455 3.247 1.00 0.00 O ATOM 1136 CB ALA A 73 -10.250 8.115 4.414 1.00 0.00 C ATOM 0 H ALA A 73 -8.157 9.243 3.787 1.00 0.00 H new ATOM 0 HA ALA A 73 -10.550 8.813 2.414 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -11.275 7.763 4.534 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -9.617 7.287 4.094 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -9.886 8.503 5.365 1.00 0.00 H new ATOM 1142 N LYS A 74 -10.694 11.208 4.667 1.00 0.00 N ATOM 1143 CA LYS A 74 -11.493 12.338 5.127 1.00 0.00 C ATOM 1144 C LYS A 74 -11.505 13.454 4.088 1.00 0.00 C ATOM 1145 O LYS A 74 -12.533 14.094 3.862 1.00 0.00 O ATOM 1146 CB LYS A 74 -10.947 12.868 6.455 1.00 0.00 C ATOM 1147 CG LYS A 74 -9.518 13.375 6.366 1.00 0.00 C ATOM 1148 CD LYS A 74 -8.801 13.261 7.701 1.00 0.00 C ATOM 1149 CE LYS A 74 -9.065 14.474 8.580 1.00 0.00 C ATOM 1150 NZ LYS A 74 -10.293 14.306 9.405 1.00 0.00 N ATOM 0 H LYS A 74 -9.773 11.139 5.100 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.516 11.992 5.274 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -11.589 13.676 6.806 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -10.996 12.075 7.201 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -8.976 12.806 5.611 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -9.520 14.415 6.041 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -9.130 12.358 8.216 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -7.729 13.159 7.532 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -8.209 14.642 9.234 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -9.167 15.361 7.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -10.899 15.145 9.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -10.812 13.463 9.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -10.027 14.193 10.404 1.00 0.00 H new ATOM 1164 N CYS A 75 -10.358 13.683 3.458 1.00 0.00 N ATOM 1165 CA CYS A 75 -10.237 14.721 2.442 1.00 0.00 C ATOM 1166 C CYS A 75 -11.212 14.476 1.294 1.00 0.00 C ATOM 1167 O CYS A 75 -11.906 15.389 0.849 1.00 0.00 O ATOM 1168 CB CYS A 75 -8.805 14.775 1.906 1.00 0.00 C ATOM 1169 SG CYS A 75 -7.621 15.586 3.028 1.00 0.00 S ATOM 0 H CYS A 75 -9.498 13.163 3.634 1.00 0.00 H new ATOM 0 HA CYS A 75 -10.481 15.677 2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.464 13.759 1.708 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -8.805 15.303 0.952 1.00 0.00 H new ATOM 0 HG CYS A 75 -7.262 14.751 3.957 1.00 0.00 H new ATOM 1174 N ALA A 76 -11.259 13.235 0.820 1.00 0.00 N ATOM 1175 CA ALA A 76 -12.150 12.868 -0.273 1.00 0.00 C ATOM 1176 C ALA A 76 -13.611 12.978 0.149 1.00 0.00 C ATOM 1177 O ALA A 76 -14.438 13.531 -0.578 1.00 0.00 O ATOM 1178 CB ALA A 76 -11.843 11.458 -0.754 1.00 0.00 C ATOM 0 H ALA A 76 -10.690 12.467 1.176 1.00 0.00 H new ATOM 0 HA ALA A 76 -11.983 13.565 -1.094 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -12.516 11.197 -1.571 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -10.812 11.409 -1.104 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -11.980 10.755 0.068 1.00 0.00 H new ATOM 1184 N LEU A 77 -13.924 12.449 1.326 1.00 0.00 N ATOM 1185 CA LEU A 77 -15.287 12.487 1.845 1.00 0.00 C ATOM 1186 C LEU A 77 -15.708 13.918 2.163 1.00 0.00 C ATOM 1187 O LEU A 77 -16.644 14.447 1.564 1.00 0.00 O ATOM 1188 CB LEU A 77 -15.400 11.619 3.100 1.00 0.00 C ATOM 1189 CG LEU A 77 -15.684 10.135 2.866 1.00 0.00 C ATOM 1190 CD1 LEU A 77 -15.385 9.330 4.121 1.00 0.00 C ATOM 1191 CD2 LEU A 77 -17.128 9.931 2.431 1.00 0.00 C ATOM 0 H LEU A 77 -13.252 11.988 1.940 1.00 0.00 H new ATOM 0 HA LEU A 77 -15.953 12.094 1.077 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -14.471 11.706 3.663 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -16.192 12.025 3.728 1.00 0.00 H new ATOM 0 HG LEU A 77 -15.031 9.781 2.068 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -15.593 8.276 3.936 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -14.336 9.451 4.389 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -16.012 9.685 4.939 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -17.313 8.869 2.269 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -17.798 10.301 3.207 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -17.309 10.476 1.505 1.00 0.00 H new