USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=18 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 -36:sc= -0.675 USER MOD Set 1.2: A 50 CYS SG : rot 140:sc= 0.0824 USER MOD Set 1.3: A 53 CYS SG : rot -117:sc= -1.41! USER MOD Set 1.4: A 72 HIS : no HE2:sc= -5.72! C(o=-10!,f=-11!) USER MOD Set 1.5: A 75 CYS SG : rot -164:sc= -2.47! USER MOD Set 2.1: A 35 HIS : no HD1:sc= -1.83! C(o=-5.5!,f=-15!) USER MOD Set 2.2: A 38 HIS : no HE2:sc= -2.5 K(o=-5.5,f=-7.1) USER MOD Set 2.3: A 64 CYS SG : rot 180:sc= -1.1 USER MOD Set 2.4: A 67 CYS SG : rot 153:sc= -0.0873 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -176:sc= -0.0856 (180deg=-0.102) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 158:sc= -0.292 (180deg=-0.941) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HE2:sc= -13.4! C(o=-13!,f=-14!) USER MOD Single : A 43 THR OG1 : rot 54:sc= 0.546 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 14:sc= -2.25 USER MOD Single : A 62 TYR OH : rot 7:sc= 1.21 USER MOD Single : A 63 HIS :FLIP no HE2:sc= -1.48 F(o=-2.8!,f=-1.5) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 256 N TYR A 19 -9.889 -2.740 9.781 1.00 0.00 N ATOM 257 CA TYR A 19 -9.859 -1.518 8.987 1.00 0.00 C ATOM 258 C TYR A 19 -11.228 -1.230 8.379 1.00 0.00 C ATOM 259 O TYR A 19 -11.703 -0.094 8.399 1.00 0.00 O ATOM 260 CB TYR A 19 -8.811 -1.631 7.879 1.00 0.00 C ATOM 261 CG TYR A 19 -7.401 -1.814 8.395 1.00 0.00 C ATOM 262 CD1 TYR A 19 -6.934 -1.076 9.475 1.00 0.00 C ATOM 263 CD2 TYR A 19 -6.537 -2.727 7.803 1.00 0.00 C ATOM 264 CE1 TYR A 19 -5.647 -1.240 9.949 1.00 0.00 C ATOM 265 CE2 TYR A 19 -5.249 -2.899 8.271 1.00 0.00 C ATOM 266 CZ TYR A 19 -4.809 -2.153 9.344 1.00 0.00 C ATOM 267 OH TYR A 19 -3.526 -2.321 9.815 1.00 0.00 O ATOM 0 HA TYR A 19 -9.593 -0.692 9.647 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -9.065 -2.473 7.235 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -8.849 -0.734 7.261 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.588 -0.362 9.952 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.879 -3.312 6.962 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.299 -0.657 10.789 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.590 -3.613 7.799 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.068 -3.002 9.280 1.00 0.00 H new ATOM 277 N ASP A 20 -11.859 -2.267 7.839 1.00 0.00 N ATOM 278 CA ASP A 20 -13.175 -2.128 7.227 1.00 0.00 C ATOM 279 C ASP A 20 -14.092 -1.276 8.098 1.00 0.00 C ATOM 280 O ASP A 20 -14.811 -0.411 7.598 1.00 0.00 O ATOM 281 CB ASP A 20 -13.802 -3.504 6.997 1.00 0.00 C ATOM 282 CG ASP A 20 -13.144 -4.257 5.858 1.00 0.00 C ATOM 283 OD1 ASP A 20 -13.248 -3.795 4.702 1.00 0.00 O ATOM 284 OD2 ASP A 20 -12.525 -5.309 6.122 1.00 0.00 O ATOM 0 H ASP A 20 -11.480 -3.214 7.813 1.00 0.00 H new ATOM 0 HA ASP A 20 -13.051 -1.629 6.266 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -13.724 -4.093 7.911 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -14.864 -3.385 6.784 1.00 0.00 H new ATOM 289 N GLU A 21 -14.062 -1.527 9.403 1.00 0.00 N ATOM 290 CA GLU A 21 -14.893 -0.783 10.343 1.00 0.00 C ATOM 291 C GLU A 21 -14.644 0.717 10.220 1.00 0.00 C ATOM 292 O GLU A 21 -15.571 1.521 10.327 1.00 0.00 O ATOM 293 CB GLU A 21 -14.616 -1.242 11.776 1.00 0.00 C ATOM 294 CG GLU A 21 -15.674 -0.799 12.772 1.00 0.00 C ATOM 295 CD GLU A 21 -15.447 -1.371 14.158 1.00 0.00 C ATOM 296 OE1 GLU A 21 -14.861 -2.469 14.258 1.00 0.00 O ATOM 297 OE2 GLU A 21 -15.855 -0.720 15.142 1.00 0.00 O ATOM 0 H GLU A 21 -13.472 -2.239 9.833 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.937 -0.981 10.101 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -14.546 -2.330 11.793 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.647 -0.855 12.092 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -15.681 0.289 12.829 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -16.656 -1.106 12.413 1.00 0.00 H new ATOM 304 N ILE A 22 -13.388 1.086 9.995 1.00 0.00 N ATOM 305 CA ILE A 22 -13.017 2.489 9.857 1.00 0.00 C ATOM 306 C ILE A 22 -13.521 3.064 8.538 1.00 0.00 C ATOM 307 O ILE A 22 -13.853 4.245 8.451 1.00 0.00 O ATOM 308 CB ILE A 22 -11.490 2.678 9.937 1.00 0.00 C ATOM 309 CG1 ILE A 22 -10.949 2.089 11.241 1.00 0.00 C ATOM 310 CG2 ILE A 22 -11.133 4.153 9.827 1.00 0.00 C ATOM 311 CD1 ILE A 22 -9.441 1.970 11.269 1.00 0.00 C ATOM 0 H ILE A 22 -12.610 0.433 9.904 1.00 0.00 H new ATOM 0 HA ILE A 22 -13.485 3.022 10.685 1.00 0.00 H new ATOM 0 HB ILE A 22 -11.029 2.149 9.103 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -11.272 2.713 12.074 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -11.386 1.102 11.394 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.051 4.271 9.885 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.490 4.544 8.874 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.602 4.703 10.643 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -9.127 1.545 12.222 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -9.112 1.322 10.457 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.996 2.958 11.148 1.00 0.00 H new ATOM 323 N ALA A 23 -13.578 2.218 7.514 1.00 0.00 N ATOM 324 CA ALA A 23 -14.046 2.641 6.200 1.00 0.00 C ATOM 325 C ALA A 23 -15.376 1.981 5.852 1.00 0.00 C ATOM 326 O ALA A 23 -15.702 1.798 4.679 1.00 0.00 O ATOM 327 CB ALA A 23 -13.002 2.321 5.140 1.00 0.00 C ATOM 0 H ALA A 23 -13.306 1.236 7.569 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.202 3.719 6.227 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.365 2.642 4.164 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.075 2.844 5.373 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.818 1.247 5.123 1.00 0.00 H new ATOM 333 N LYS A 24 -16.140 1.623 6.879 1.00 0.00 N ATOM 334 CA LYS A 24 -17.435 0.983 6.683 1.00 0.00 C ATOM 335 C LYS A 24 -18.406 1.926 5.979 1.00 0.00 C ATOM 336 O LYS A 24 -19.241 1.492 5.185 1.00 0.00 O ATOM 337 CB LYS A 24 -18.018 0.543 8.027 1.00 0.00 C ATOM 338 CG LYS A 24 -18.455 1.700 8.909 1.00 0.00 C ATOM 339 CD LYS A 24 -19.097 1.209 10.196 1.00 0.00 C ATOM 340 CE LYS A 24 -18.069 1.055 11.307 1.00 0.00 C ATOM 341 NZ LYS A 24 -18.686 0.554 12.567 1.00 0.00 N ATOM 0 H LYS A 24 -15.884 1.766 7.856 1.00 0.00 H new ATOM 0 HA LYS A 24 -17.288 0.105 6.054 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -18.873 -0.108 7.847 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -17.274 -0.048 8.560 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -17.593 2.324 9.146 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -19.162 2.327 8.365 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -19.870 1.910 10.509 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -19.588 0.252 10.017 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -17.288 0.366 10.986 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -17.590 2.016 11.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -17.968 0.527 13.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -19.460 1.188 12.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -19.062 -0.403 12.413 1.00 0.00 H new ATOM 355 N ASP A 25 -18.291 3.215 6.275 1.00 0.00 N ATOM 356 CA ASP A 25 -19.158 4.220 5.669 1.00 0.00 C ATOM 357 C ASP A 25 -18.488 4.853 4.453 1.00 0.00 C ATOM 358 O ASP A 25 -19.160 5.266 3.508 1.00 0.00 O ATOM 359 CB ASP A 25 -19.514 5.300 6.691 1.00 0.00 C ATOM 360 CG ASP A 25 -20.749 4.949 7.497 1.00 0.00 C ATOM 361 OD1 ASP A 25 -20.792 3.836 8.061 1.00 0.00 O ATOM 362 OD2 ASP A 25 -21.673 5.788 7.564 1.00 0.00 O ATOM 0 H ASP A 25 -17.606 3.590 6.931 1.00 0.00 H new ATOM 0 HA ASP A 25 -20.073 3.726 5.341 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -18.672 5.448 7.367 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -19.678 6.246 6.174 1.00 0.00 H new ATOM 367 N TRP A 26 -17.163 4.925 4.486 1.00 0.00 N ATOM 368 CA TRP A 26 -16.403 5.509 3.386 1.00 0.00 C ATOM 369 C TRP A 26 -16.771 4.853 2.061 1.00 0.00 C ATOM 370 O TRP A 26 -16.723 3.632 1.911 1.00 0.00 O ATOM 371 CB TRP A 26 -14.902 5.363 3.643 1.00 0.00 C ATOM 372 CG TRP A 26 -14.474 5.883 4.982 1.00 0.00 C ATOM 373 CD1 TRP A 26 -15.273 6.447 5.935 1.00 0.00 C ATOM 374 CD2 TRP A 26 -13.145 5.889 5.515 1.00 0.00 C ATOM 375 NE1 TRP A 26 -14.521 6.803 7.029 1.00 0.00 N ATOM 376 CE2 TRP A 26 -13.213 6.470 6.796 1.00 0.00 C ATOM 377 CE3 TRP A 26 -11.906 5.458 5.035 1.00 0.00 C ATOM 378 CZ2 TRP A 26 -12.088 6.631 7.600 1.00 0.00 C ATOM 379 CZ3 TRP A 26 -10.790 5.619 5.834 1.00 0.00 C ATOM 380 CH2 TRP A 26 -10.887 6.201 7.105 1.00 0.00 C ATOM 0 H TRP A 26 -16.592 4.587 5.261 1.00 0.00 H new ATOM 0 HA TRP A 26 -16.653 6.568 3.326 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -14.628 4.311 3.566 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -14.354 5.893 2.864 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -16.339 6.592 5.843 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -14.879 7.244 7.877 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -11.822 5.007 4.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.161 7.079 8.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -9.827 5.291 5.473 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -9.996 6.312 7.706 1.00 0.00 H new ATOM 391 N PRO A 27 -17.148 5.680 1.074 1.00 0.00 N ATOM 392 CA PRO A 27 -17.531 5.200 -0.258 1.00 0.00 C ATOM 393 C PRO A 27 -16.343 4.650 -1.040 1.00 0.00 C ATOM 394 O PRO A 27 -15.215 5.119 -0.887 1.00 0.00 O ATOM 395 CB PRO A 27 -18.085 6.453 -0.940 1.00 0.00 C ATOM 396 CG PRO A 27 -17.421 7.590 -0.242 1.00 0.00 C ATOM 397 CD PRO A 27 -17.228 7.146 1.182 1.00 0.00 C ATOM 0 HA PRO A 27 -18.243 4.376 -0.205 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -17.858 6.456 -2.006 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -19.169 6.509 -0.845 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -16.466 7.830 -0.709 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -18.035 8.490 -0.291 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.321 7.567 1.615 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -18.058 7.458 1.816 1.00 0.00 H new ATOM 405 N LYS A 28 -16.603 3.653 -1.878 1.00 0.00 N ATOM 406 CA LYS A 28 -15.556 3.039 -2.686 1.00 0.00 C ATOM 407 C LYS A 28 -15.069 4.000 -3.766 1.00 0.00 C ATOM 408 O LYS A 28 -13.882 4.032 -4.094 1.00 0.00 O ATOM 409 CB LYS A 28 -16.071 1.750 -3.330 1.00 0.00 C ATOM 410 CG LYS A 28 -16.198 0.592 -2.356 1.00 0.00 C ATOM 411 CD LYS A 28 -14.874 -0.130 -2.172 1.00 0.00 C ATOM 412 CE LYS A 28 -15.082 -1.602 -1.850 1.00 0.00 C ATOM 413 NZ LYS A 28 -13.894 -2.196 -1.176 1.00 0.00 N ATOM 0 H LYS A 28 -17.531 3.252 -2.016 1.00 0.00 H new ATOM 0 HA LYS A 28 -14.718 2.801 -2.031 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -17.044 1.943 -3.781 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.397 1.463 -4.137 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.548 0.963 -1.393 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -16.949 -0.110 -2.720 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.278 -0.036 -3.080 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.309 0.343 -1.369 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -15.957 -1.713 -1.209 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -15.289 -2.149 -2.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.076 -3.200 -0.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.064 -2.113 -1.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.711 -1.691 -0.286 1.00 0.00 H new ATOM 427 N LYS A 29 -15.991 4.783 -4.315 1.00 0.00 N ATOM 428 CA LYS A 29 -15.656 5.747 -5.356 1.00 0.00 C ATOM 429 C LYS A 29 -16.086 7.154 -4.954 1.00 0.00 C ATOM 430 O LYS A 29 -17.268 7.411 -4.727 1.00 0.00 O ATOM 431 CB LYS A 29 -16.323 5.356 -6.677 1.00 0.00 C ATOM 432 CG LYS A 29 -15.561 4.297 -7.454 1.00 0.00 C ATOM 433 CD LYS A 29 -14.500 4.917 -8.348 1.00 0.00 C ATOM 434 CE LYS A 29 -14.214 4.044 -9.560 1.00 0.00 C ATOM 435 NZ LYS A 29 -13.363 2.873 -9.212 1.00 0.00 N ATOM 0 H LYS A 29 -16.977 4.769 -4.056 1.00 0.00 H new ATOM 0 HA LYS A 29 -14.574 5.740 -5.487 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -17.329 4.990 -6.472 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -16.428 6.245 -7.298 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.091 3.602 -6.758 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -16.257 3.719 -8.061 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.830 5.902 -8.677 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.582 5.063 -7.778 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.155 3.695 -9.986 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.717 4.639 -10.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.490 2.127 -9.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.365 3.164 -9.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.639 2.509 -8.278 1.00 0.00 H new ATOM 449 N VAL A 30 -15.119 8.062 -4.868 1.00 0.00 N ATOM 450 CA VAL A 30 -15.398 9.444 -4.496 1.00 0.00 C ATOM 451 C VAL A 30 -15.073 10.398 -5.640 1.00 0.00 C ATOM 452 O VAL A 30 -14.177 10.138 -6.444 1.00 0.00 O ATOM 453 CB VAL A 30 -14.597 9.862 -3.249 1.00 0.00 C ATOM 454 CG1 VAL A 30 -13.104 9.829 -3.538 1.00 0.00 C ATOM 455 CG2 VAL A 30 -15.027 11.243 -2.779 1.00 0.00 C ATOM 0 H VAL A 30 -14.135 7.865 -5.051 1.00 0.00 H new ATOM 0 HA VAL A 30 -16.463 9.502 -4.271 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.804 9.150 -2.450 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.554 10.127 -2.645 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.811 8.819 -3.824 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.876 10.517 -4.352 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.451 11.523 -1.897 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.851 11.969 -3.573 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -16.088 11.229 -2.530 1.00 0.00 H new ATOM 465 N LYS A 31 -15.806 11.504 -5.707 1.00 0.00 N ATOM 466 CA LYS A 31 -15.595 12.500 -6.751 1.00 0.00 C ATOM 467 C LYS A 31 -14.871 13.723 -6.198 1.00 0.00 C ATOM 468 O LYS A 31 -15.497 14.735 -5.878 1.00 0.00 O ATOM 469 CB LYS A 31 -16.934 12.919 -7.362 1.00 0.00 C ATOM 470 CG LYS A 31 -16.792 13.784 -8.602 1.00 0.00 C ATOM 471 CD LYS A 31 -16.627 12.941 -9.855 1.00 0.00 C ATOM 472 CE LYS A 31 -16.841 13.766 -11.115 1.00 0.00 C ATOM 473 NZ LYS A 31 -18.282 13.858 -11.479 1.00 0.00 N ATOM 0 H LYS A 31 -16.552 11.733 -5.050 1.00 0.00 H new ATOM 0 HA LYS A 31 -14.973 12.052 -7.526 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.504 12.025 -7.616 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -17.511 13.463 -6.614 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.670 14.421 -8.704 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -15.931 14.443 -8.490 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -15.629 12.503 -9.871 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -17.338 12.115 -9.835 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -16.439 14.768 -10.966 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -16.286 13.320 -11.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -18.386 14.428 -12.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -18.659 12.903 -11.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -18.808 14.307 -10.702 1.00 0.00 H new ATOM 487 N HIS A 32 -13.550 13.625 -6.090 1.00 0.00 N ATOM 488 CA HIS A 32 -12.741 14.725 -5.577 1.00 0.00 C ATOM 489 C HIS A 32 -12.847 15.946 -6.486 1.00 0.00 C ATOM 490 O HIS A 32 -13.073 15.819 -7.689 1.00 0.00 O ATOM 491 CB HIS A 32 -11.280 14.295 -5.449 1.00 0.00 C ATOM 492 CG HIS A 32 -10.473 15.176 -4.546 1.00 0.00 C ATOM 493 ND1 HIS A 32 -9.729 16.243 -5.004 1.00 0.00 N ATOM 494 CD2 HIS A 32 -10.297 15.144 -3.204 1.00 0.00 C ATOM 495 CE1 HIS A 32 -9.129 16.829 -3.983 1.00 0.00 C ATOM 496 NE2 HIS A 32 -9.458 16.182 -2.879 1.00 0.00 N ATOM 0 H HIS A 32 -13.017 12.795 -6.351 1.00 0.00 H new ATOM 0 HA HIS A 32 -13.120 14.994 -4.591 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -11.242 13.272 -5.074 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.824 14.288 -6.439 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -9.654 16.534 -5.979 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.735 14.435 -2.517 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.480 17.690 -4.041 1.00 0.00 H new ATOM 504 N VAL A 33 -12.682 17.129 -5.902 1.00 0.00 N ATOM 505 CA VAL A 33 -12.758 18.372 -6.658 1.00 0.00 C ATOM 506 C VAL A 33 -11.520 18.564 -7.527 1.00 0.00 C ATOM 507 O VAL A 33 -11.623 18.857 -8.719 1.00 0.00 O ATOM 508 CB VAL A 33 -12.911 19.589 -5.725 1.00 0.00 C ATOM 509 CG1 VAL A 33 -11.742 19.668 -4.755 1.00 0.00 C ATOM 510 CG2 VAL A 33 -13.029 20.870 -6.537 1.00 0.00 C ATOM 0 H VAL A 33 -12.495 17.252 -4.907 1.00 0.00 H new ATOM 0 HA VAL A 33 -13.639 18.300 -7.296 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.826 19.468 -5.145 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -11.867 20.533 -4.104 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -11.709 18.761 -4.151 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -10.811 19.766 -5.314 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -13.136 21.720 -5.863 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -12.133 21.000 -7.144 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -13.902 20.810 -7.187 1.00 0.00 H new ATOM 520 N LEU A 34 -10.349 18.397 -6.923 1.00 0.00 N ATOM 521 CA LEU A 34 -9.088 18.550 -7.641 1.00 0.00 C ATOM 522 C LEU A 34 -8.976 17.529 -8.768 1.00 0.00 C ATOM 523 O LEU A 34 -8.287 17.760 -9.763 1.00 0.00 O ATOM 524 CB LEU A 34 -7.909 18.397 -6.679 1.00 0.00 C ATOM 525 CG LEU A 34 -7.547 19.636 -5.859 1.00 0.00 C ATOM 526 CD1 LEU A 34 -6.639 19.261 -4.698 1.00 0.00 C ATOM 527 CD2 LEU A 34 -6.883 20.684 -6.740 1.00 0.00 C ATOM 0 H LEU A 34 -10.246 18.156 -5.937 1.00 0.00 H new ATOM 0 HA LEU A 34 -9.065 19.549 -8.077 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.131 17.582 -5.990 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.033 18.098 -7.254 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.465 20.060 -5.453 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.392 20.155 -4.126 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -7.150 18.547 -4.052 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.723 18.812 -5.083 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -6.633 21.558 -6.139 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -5.973 20.270 -7.175 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.567 20.975 -7.537 1.00 0.00 H new ATOM 539 N HIS A 35 -9.658 16.400 -8.607 1.00 0.00 N ATOM 540 CA HIS A 35 -9.637 15.344 -9.613 1.00 0.00 C ATOM 541 C HIS A 35 -11.039 15.080 -10.153 1.00 0.00 C ATOM 542 O HIS A 35 -11.346 13.973 -10.594 1.00 0.00 O ATOM 543 CB HIS A 35 -9.056 14.059 -9.022 1.00 0.00 C ATOM 544 CG HIS A 35 -8.299 13.232 -10.015 1.00 0.00 C ATOM 545 ND1 HIS A 35 -7.075 13.606 -10.529 1.00 0.00 N ATOM 546 CD2 HIS A 35 -8.598 12.042 -10.587 1.00 0.00 C ATOM 547 CE1 HIS A 35 -6.655 12.683 -11.376 1.00 0.00 C ATOM 548 NE2 HIS A 35 -7.561 11.723 -11.429 1.00 0.00 N ATOM 0 H HIS A 35 -10.232 16.193 -7.790 1.00 0.00 H new ATOM 0 HA HIS A 35 -9.005 15.674 -10.437 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.394 14.316 -8.195 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.867 13.461 -8.606 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.487 11.453 -10.413 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.729 12.709 -11.931 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.500 10.881 -12.002 1.00 0.00 H new ATOM 556 N GLU A 36 -11.886 16.104 -10.115 1.00 0.00 N ATOM 557 CA GLU A 36 -13.256 15.981 -10.599 1.00 0.00 C ATOM 558 C GLU A 36 -13.315 15.103 -11.845 1.00 0.00 C ATOM 559 O GLU A 36 -14.244 14.314 -12.017 1.00 0.00 O ATOM 560 CB GLU A 36 -13.837 17.363 -10.907 1.00 0.00 C ATOM 561 CG GLU A 36 -13.027 18.152 -11.922 1.00 0.00 C ATOM 562 CD GLU A 36 -13.386 19.625 -11.936 1.00 0.00 C ATOM 563 OE1 GLU A 36 -13.433 20.236 -10.848 1.00 0.00 O ATOM 564 OE2 GLU A 36 -13.619 20.167 -13.037 1.00 0.00 O ATOM 0 H GLU A 36 -11.647 17.028 -9.754 1.00 0.00 H new ATOM 0 HA GLU A 36 -13.851 15.511 -9.816 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -14.855 17.245 -11.280 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -13.901 17.935 -9.982 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -11.966 18.043 -11.699 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -13.189 17.733 -12.915 1.00 0.00 H new ATOM 571 N GLU A 37 -12.317 15.247 -12.712 1.00 0.00 N ATOM 572 CA GLU A 37 -12.257 14.468 -13.943 1.00 0.00 C ATOM 573 C GLU A 37 -12.813 13.063 -13.725 1.00 0.00 C ATOM 574 O GLU A 37 -13.672 12.600 -14.476 1.00 0.00 O ATOM 575 CB GLU A 37 -10.816 14.385 -14.451 1.00 0.00 C ATOM 576 CG GLU A 37 -10.305 15.687 -15.044 1.00 0.00 C ATOM 577 CD GLU A 37 -9.856 16.675 -13.984 1.00 0.00 C ATOM 578 OE1 GLU A 37 -9.558 16.237 -12.853 1.00 0.00 O ATOM 579 OE2 GLU A 37 -9.804 17.885 -14.286 1.00 0.00 O ATOM 0 H GLU A 37 -11.540 15.895 -12.584 1.00 0.00 H new ATOM 0 HA GLU A 37 -12.870 14.971 -14.691 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.166 14.090 -13.627 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.750 13.601 -15.205 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.471 15.474 -15.713 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -11.091 16.140 -15.648 1.00 0.00 H new ATOM 586 N HIS A 38 -12.314 12.389 -12.693 1.00 0.00 N ATOM 587 CA HIS A 38 -12.760 11.037 -12.376 1.00 0.00 C ATOM 588 C HIS A 38 -12.936 10.862 -10.871 1.00 0.00 C ATOM 589 O HIS A 38 -12.610 11.757 -10.091 1.00 0.00 O ATOM 590 CB HIS A 38 -11.759 10.010 -12.907 1.00 0.00 C ATOM 591 CG HIS A 38 -11.120 10.409 -14.201 1.00 0.00 C ATOM 592 ND1 HIS A 38 -9.755 10.429 -14.392 1.00 0.00 N ATOM 593 CD2 HIS A 38 -11.668 10.804 -15.374 1.00 0.00 C ATOM 594 CE1 HIS A 38 -9.490 10.820 -15.626 1.00 0.00 C ATOM 595 NE2 HIS A 38 -10.634 11.054 -16.243 1.00 0.00 N ATOM 0 H HIS A 38 -11.601 12.757 -12.063 1.00 0.00 H new ATOM 0 HA HIS A 38 -13.724 10.876 -12.858 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.981 9.854 -12.160 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -12.268 9.055 -13.042 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -9.058 10.181 -13.690 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -12.722 10.904 -15.587 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -8.506 10.930 -16.057 1.00 0.00 H new ATOM 603 N GLU A 39 -13.455 9.706 -10.471 1.00 0.00 N ATOM 604 CA GLU A 39 -13.676 9.416 -9.059 1.00 0.00 C ATOM 605 C GLU A 39 -12.657 8.402 -8.545 1.00 0.00 C ATOM 606 O GLU A 39 -12.611 7.262 -9.009 1.00 0.00 O ATOM 607 CB GLU A 39 -15.094 8.885 -8.840 1.00 0.00 C ATOM 608 CG GLU A 39 -16.180 9.851 -9.284 1.00 0.00 C ATOM 609 CD GLU A 39 -17.530 9.178 -9.443 1.00 0.00 C ATOM 610 OE1 GLU A 39 -17.616 8.193 -10.206 1.00 0.00 O ATOM 611 OE2 GLU A 39 -18.500 9.636 -8.803 1.00 0.00 O ATOM 0 H GLU A 39 -13.730 8.955 -11.104 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.553 10.344 -8.501 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -15.210 7.947 -9.383 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -15.230 8.660 -7.782 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -16.264 10.657 -8.555 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -15.891 10.306 -10.231 1.00 0.00 H new ATOM 618 N LEU A 40 -11.842 8.826 -7.586 1.00 0.00 N ATOM 619 CA LEU A 40 -10.822 7.956 -7.009 1.00 0.00 C ATOM 620 C LEU A 40 -11.450 6.694 -6.427 1.00 0.00 C ATOM 621 O LEU A 40 -12.667 6.612 -6.265 1.00 0.00 O ATOM 622 CB LEU A 40 -10.044 8.701 -5.923 1.00 0.00 C ATOM 623 CG LEU A 40 -9.414 10.030 -6.340 1.00 0.00 C ATOM 624 CD1 LEU A 40 -8.821 9.925 -7.736 1.00 0.00 C ATOM 625 CD2 LEU A 40 -10.442 11.150 -6.278 1.00 0.00 C ATOM 0 H LEU A 40 -11.867 9.766 -7.191 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.135 7.664 -7.803 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.717 8.888 -5.086 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.253 8.046 -5.557 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.609 10.263 -5.643 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.377 10.880 -8.016 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.054 9.151 -7.748 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.607 9.668 -8.447 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -9.976 12.089 -6.578 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.268 10.923 -6.952 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -10.819 11.242 -5.259 1.00 0.00 H new ATOM 637 N GLU A 41 -10.610 5.713 -6.112 1.00 0.00 N ATOM 638 CA GLU A 41 -11.083 4.455 -5.546 1.00 0.00 C ATOM 639 C GLU A 41 -10.289 4.088 -4.295 1.00 0.00 C ATOM 640 O GLU A 41 -9.118 3.717 -4.376 1.00 0.00 O ATOM 641 CB GLU A 41 -10.975 3.332 -6.579 1.00 0.00 C ATOM 642 CG GLU A 41 -11.873 2.143 -6.283 1.00 0.00 C ATOM 643 CD GLU A 41 -11.653 0.991 -7.244 1.00 0.00 C ATOM 644 OE1 GLU A 41 -11.198 1.245 -8.379 1.00 0.00 O ATOM 645 OE2 GLU A 41 -11.935 -0.163 -6.862 1.00 0.00 O ATOM 0 H GLU A 41 -9.599 5.765 -6.239 1.00 0.00 H new ATOM 0 HA GLU A 41 -12.129 4.583 -5.267 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -11.225 3.729 -7.563 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.940 2.992 -6.627 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.692 1.801 -5.264 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.915 2.459 -6.333 1.00 0.00 H new ATOM 652 N LEU A 42 -10.935 4.196 -3.139 1.00 0.00 N ATOM 653 CA LEU A 42 -10.291 3.877 -1.870 1.00 0.00 C ATOM 654 C LEU A 42 -9.360 2.677 -2.019 1.00 0.00 C ATOM 655 O LEU A 42 -9.809 1.532 -2.081 1.00 0.00 O ATOM 656 CB LEU A 42 -11.344 3.590 -0.799 1.00 0.00 C ATOM 657 CG LEU A 42 -10.880 3.727 0.652 1.00 0.00 C ATOM 658 CD1 LEU A 42 -10.544 5.175 0.971 1.00 0.00 C ATOM 659 CD2 LEU A 42 -11.946 3.203 1.604 1.00 0.00 C ATOM 0 H LEU A 42 -11.904 4.502 -3.055 1.00 0.00 H new ATOM 0 HA LEU A 42 -9.697 4.739 -1.565 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -12.186 4.265 -0.956 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.716 2.576 -0.946 1.00 0.00 H new ATOM 0 HG LEU A 42 -9.978 3.129 0.783 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.216 5.253 2.008 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.747 5.517 0.311 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -11.428 5.795 0.823 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -11.599 3.308 2.632 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -12.865 3.774 1.471 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -12.138 2.151 1.392 1.00 0.00 H new ATOM 671 N THR A 43 -8.059 2.947 -2.073 1.00 0.00 N ATOM 672 CA THR A 43 -7.065 1.891 -2.213 1.00 0.00 C ATOM 673 C THR A 43 -6.235 1.745 -0.942 1.00 0.00 C ATOM 674 O THR A 43 -5.909 2.734 -0.286 1.00 0.00 O ATOM 675 CB THR A 43 -6.122 2.161 -3.400 1.00 0.00 C ATOM 676 OG1 THR A 43 -6.819 1.960 -4.635 1.00 0.00 O ATOM 677 CG2 THR A 43 -4.906 1.248 -3.344 1.00 0.00 C ATOM 0 H THR A 43 -7.670 3.888 -2.022 1.00 0.00 H new ATOM 0 HA THR A 43 -7.611 0.965 -2.396 1.00 0.00 H new ATOM 0 HB THR A 43 -5.783 3.195 -3.338 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.634 2.504 -4.643 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.255 1.457 -4.193 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.361 1.424 -2.416 1.00 0.00 H new ATOM 0 HG23 THR A 43 -5.230 0.208 -3.383 1.00 0.00 H new ATOM 685 N ARG A 44 -5.896 0.506 -0.602 1.00 0.00 N ATOM 686 CA ARG A 44 -5.104 0.232 0.591 1.00 0.00 C ATOM 687 C ARG A 44 -3.633 0.563 0.355 1.00 0.00 C ATOM 688 O ARG A 44 -3.019 0.071 -0.591 1.00 0.00 O ATOM 689 CB ARG A 44 -5.248 -1.236 0.999 1.00 0.00 C ATOM 690 CG ARG A 44 -6.503 -1.523 1.806 1.00 0.00 C ATOM 691 CD ARG A 44 -6.403 -0.953 3.213 1.00 0.00 C ATOM 692 NE ARG A 44 -5.495 -1.727 4.054 1.00 0.00 N ATOM 693 CZ ARG A 44 -4.191 -1.486 4.144 1.00 0.00 C ATOM 694 NH1 ARG A 44 -3.647 -0.497 3.449 1.00 0.00 N ATOM 695 NH2 ARG A 44 -3.430 -2.235 4.932 1.00 0.00 N ATOM 0 H ARG A 44 -6.157 -0.323 -1.135 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.477 0.864 1.397 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.254 -1.855 0.102 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.376 -1.529 1.583 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -7.368 -1.095 1.300 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.665 -2.600 1.859 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.058 0.080 3.162 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.393 -0.936 3.668 1.00 0.00 H new ATOM 0 HE ARG A 44 -5.882 -2.495 4.603 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.229 0.081 2.843 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -2.646 -0.314 3.520 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -3.846 -2.996 5.469 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.429 -2.050 5.001 1.00 0.00 H new ATOM 709 N VAL A 45 -3.074 1.401 1.223 1.00 0.00 N ATOM 710 CA VAL A 45 -1.675 1.798 1.110 1.00 0.00 C ATOM 711 C VAL A 45 -1.050 2.006 2.485 1.00 0.00 C ATOM 712 O VAL A 45 -1.669 2.587 3.376 1.00 0.00 O ATOM 713 CB VAL A 45 -1.524 3.092 0.288 1.00 0.00 C ATOM 714 CG1 VAL A 45 -0.071 3.540 0.260 1.00 0.00 C ATOM 715 CG2 VAL A 45 -2.056 2.891 -1.123 1.00 0.00 C ATOM 0 H VAL A 45 -3.568 1.818 2.012 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.156 0.988 0.597 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.112 3.876 0.765 1.00 0.00 H new ATOM 0 HG11 VAL A 45 0.016 4.455 -0.325 1.00 0.00 H new ATOM 0 HG12 VAL A 45 0.272 3.726 1.278 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.541 2.760 -0.193 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -1.942 3.815 -1.690 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.497 2.093 -1.612 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.111 2.621 -1.079 1.00 0.00 H new ATOM 725 N GLN A 46 0.179 1.530 2.648 1.00 0.00 N ATOM 726 CA GLN A 46 0.888 1.664 3.915 1.00 0.00 C ATOM 727 C GLN A 46 1.194 3.128 4.215 1.00 0.00 C ATOM 728 O GLN A 46 0.891 3.626 5.299 1.00 0.00 O ATOM 729 CB GLN A 46 2.186 0.855 3.886 1.00 0.00 C ATOM 730 CG GLN A 46 3.089 1.110 5.082 1.00 0.00 C ATOM 731 CD GLN A 46 4.546 0.813 4.787 1.00 0.00 C ATOM 732 OE1 GLN A 46 4.931 -0.342 4.602 1.00 0.00 O ATOM 733 NE2 GLN A 46 5.366 1.856 4.741 1.00 0.00 N ATOM 0 H GLN A 46 0.705 1.048 1.919 1.00 0.00 H new ATOM 0 HA GLN A 46 0.245 1.277 4.705 1.00 0.00 H new ATOM 0 HB2 GLN A 46 1.942 -0.207 3.846 1.00 0.00 H new ATOM 0 HB3 GLN A 46 2.731 1.092 2.972 1.00 0.00 H new ATOM 0 HG2 GLN A 46 2.990 2.150 5.392 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.759 0.495 5.919 1.00 0.00 H new ATOM 0 HE21 GLN A 46 5.004 2.796 4.900 1.00 0.00 H new ATOM 0 HE22 GLN A 46 6.358 1.717 4.546 1.00 0.00 H new ATOM 742 N VAL A 47 1.797 3.811 3.248 1.00 0.00 N ATOM 743 CA VAL A 47 2.144 5.219 3.408 1.00 0.00 C ATOM 744 C VAL A 47 2.152 5.939 2.065 1.00 0.00 C ATOM 745 O VAL A 47 2.468 5.347 1.033 1.00 0.00 O ATOM 746 CB VAL A 47 3.522 5.385 4.076 1.00 0.00 C ATOM 747 CG1 VAL A 47 4.082 6.773 3.805 1.00 0.00 C ATOM 748 CG2 VAL A 47 3.425 5.122 5.571 1.00 0.00 C ATOM 0 H VAL A 47 2.056 3.413 2.345 1.00 0.00 H new ATOM 0 HA VAL A 47 1.382 5.662 4.049 1.00 0.00 H new ATOM 0 HB VAL A 47 4.206 4.653 3.646 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.056 6.872 4.284 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.190 6.918 2.730 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.402 7.524 4.206 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.408 5.244 6.026 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.727 5.828 6.020 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.071 4.105 5.739 1.00 0.00 H new ATOM 758 N TYR A 48 1.802 7.221 2.085 1.00 0.00 N ATOM 759 CA TYR A 48 1.767 8.023 0.868 1.00 0.00 C ATOM 760 C TYR A 48 1.772 9.512 1.197 1.00 0.00 C ATOM 761 O TYR A 48 1.892 9.904 2.358 1.00 0.00 O ATOM 762 CB TYR A 48 0.529 7.676 0.040 1.00 0.00 C ATOM 763 CG TYR A 48 -0.775 7.970 0.747 1.00 0.00 C ATOM 764 CD1 TYR A 48 -1.244 7.137 1.756 1.00 0.00 C ATOM 765 CD2 TYR A 48 -1.537 9.080 0.407 1.00 0.00 C ATOM 766 CE1 TYR A 48 -2.434 7.401 2.404 1.00 0.00 C ATOM 767 CE2 TYR A 48 -2.729 9.353 1.051 1.00 0.00 C ATOM 768 CZ TYR A 48 -3.173 8.510 2.048 1.00 0.00 C ATOM 769 OH TYR A 48 -4.359 8.778 2.693 1.00 0.00 O ATOM 0 H TYR A 48 1.539 7.727 2.931 1.00 0.00 H new ATOM 0 HA TYR A 48 2.660 7.795 0.287 1.00 0.00 H new ATOM 0 HB2 TYR A 48 0.559 8.235 -0.895 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.561 6.618 -0.220 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -0.668 6.268 2.038 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.192 9.741 -0.374 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.784 6.743 3.185 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.309 10.221 0.775 1.00 0.00 H new ATOM 0 HH TYR A 48 -4.816 7.936 2.900 1.00 0.00 H new ATOM 779 N THR A 49 1.639 10.340 0.165 1.00 0.00 N ATOM 780 CA THR A 49 1.628 11.787 0.342 1.00 0.00 C ATOM 781 C THR A 49 0.405 12.412 -0.319 1.00 0.00 C ATOM 782 O THR A 49 0.312 12.470 -1.546 1.00 0.00 O ATOM 783 CB THR A 49 2.900 12.433 -0.239 1.00 0.00 C ATOM 784 OG1 THR A 49 4.060 11.727 0.215 1.00 0.00 O ATOM 785 CG2 THR A 49 2.998 13.896 0.169 1.00 0.00 C ATOM 0 H THR A 49 1.537 10.033 -0.802 1.00 0.00 H new ATOM 0 HA THR A 49 1.592 11.975 1.415 1.00 0.00 H new ATOM 0 HB THR A 49 2.845 12.378 -1.326 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.864 12.143 -0.160 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.904 14.331 -0.253 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.128 14.437 -0.204 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.032 13.969 1.256 1.00 0.00 H new ATOM 793 N CYS A 50 -0.530 12.881 0.500 1.00 0.00 N ATOM 794 CA CYS A 50 -1.747 13.504 -0.005 1.00 0.00 C ATOM 795 C CYS A 50 -1.427 14.785 -0.770 1.00 0.00 C ATOM 796 O CYS A 50 -0.534 15.541 -0.387 1.00 0.00 O ATOM 797 CB CYS A 50 -2.704 13.811 1.149 1.00 0.00 C ATOM 798 SG CYS A 50 -4.289 14.543 0.626 1.00 0.00 S ATOM 0 H CYS A 50 -0.468 12.841 1.517 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.226 12.804 -0.690 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.904 12.890 1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.212 14.493 1.843 1.00 0.00 H new ATOM 0 HG CYS A 50 -5.256 14.033 1.330 1.00 0.00 H new ATOM 803 N ASP A 51 -2.161 15.021 -1.851 1.00 0.00 N ATOM 804 CA ASP A 51 -1.956 16.211 -2.669 1.00 0.00 C ATOM 805 C ASP A 51 -3.091 17.211 -2.468 1.00 0.00 C ATOM 806 O ASP A 51 -3.454 17.947 -3.385 1.00 0.00 O ATOM 807 CB ASP A 51 -1.854 15.828 -4.147 1.00 0.00 C ATOM 808 CG ASP A 51 -0.596 15.039 -4.454 1.00 0.00 C ATOM 809 OD1 ASP A 51 0.473 15.395 -3.916 1.00 0.00 O ATOM 810 OD2 ASP A 51 -0.681 14.067 -5.233 1.00 0.00 O ATOM 0 H ASP A 51 -2.903 14.405 -2.182 1.00 0.00 H new ATOM 0 HA ASP A 51 -1.023 16.680 -2.357 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -2.727 15.239 -4.428 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -1.870 16.732 -4.756 1.00 0.00 H new ATOM 815 N LYS A 52 -3.648 17.230 -1.262 1.00 0.00 N ATOM 816 CA LYS A 52 -4.741 18.139 -0.938 1.00 0.00 C ATOM 817 C LYS A 52 -4.418 18.957 0.308 1.00 0.00 C ATOM 818 O LYS A 52 -4.436 20.188 0.277 1.00 0.00 O ATOM 819 CB LYS A 52 -6.037 17.355 -0.724 1.00 0.00 C ATOM 820 CG LYS A 52 -7.278 18.230 -0.682 1.00 0.00 C ATOM 821 CD LYS A 52 -8.386 17.588 0.137 1.00 0.00 C ATOM 822 CE LYS A 52 -9.525 18.563 0.393 1.00 0.00 C ATOM 823 NZ LYS A 52 -9.205 19.514 1.493 1.00 0.00 N ATOM 0 H LYS A 52 -3.360 16.626 -0.492 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.871 18.823 -1.776 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.146 16.623 -1.525 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.964 16.797 0.210 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.025 19.201 -0.256 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.632 18.410 -1.697 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.767 16.712 -0.387 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.982 17.240 1.088 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.737 19.121 -0.519 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -10.429 18.008 0.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -10.006 20.161 1.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -9.027 18.984 2.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.358 20.062 1.242 1.00 0.00 H new ATOM 837 N CYS A 53 -4.121 18.266 1.404 1.00 0.00 N ATOM 838 CA CYS A 53 -3.793 18.928 2.660 1.00 0.00 C ATOM 839 C CYS A 53 -2.296 18.840 2.947 1.00 0.00 C ATOM 840 O CYS A 53 -1.808 19.404 3.925 1.00 0.00 O ATOM 841 CB CYS A 53 -4.581 18.301 3.812 1.00 0.00 C ATOM 842 SG CYS A 53 -4.225 16.535 4.083 1.00 0.00 S ATOM 0 H CYS A 53 -4.101 17.247 1.447 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.067 19.979 2.570 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.362 18.849 4.728 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.647 18.420 3.616 1.00 0.00 H new ATOM 0 HG CYS A 53 -5.305 15.839 3.884 1.00 0.00 H new ATOM 847 N GLU A 54 -1.576 18.128 2.086 1.00 0.00 N ATOM 848 CA GLU A 54 -0.135 17.966 2.247 1.00 0.00 C ATOM 849 C GLU A 54 0.182 17.098 3.461 1.00 0.00 C ATOM 850 O GLU A 54 1.085 17.407 4.238 1.00 0.00 O ATOM 851 CB GLU A 54 0.541 19.331 2.391 1.00 0.00 C ATOM 852 CG GLU A 54 0.235 20.285 1.248 1.00 0.00 C ATOM 853 CD GLU A 54 0.908 21.633 1.418 1.00 0.00 C ATOM 854 OE1 GLU A 54 2.149 21.665 1.552 1.00 0.00 O ATOM 855 OE2 GLU A 54 0.193 22.657 1.418 1.00 0.00 O ATOM 0 H GLU A 54 -1.966 17.655 1.271 1.00 0.00 H new ATOM 0 HA GLU A 54 0.251 17.470 1.357 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.224 19.787 3.329 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.620 19.188 2.455 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.559 19.837 0.309 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.843 20.428 1.177 1.00 0.00 H new ATOM 862 N GLU A 55 -0.568 16.012 3.618 1.00 0.00 N ATOM 863 CA GLU A 55 -0.368 15.101 4.738 1.00 0.00 C ATOM 864 C GLU A 55 -0.157 13.671 4.246 1.00 0.00 C ATOM 865 O GLU A 55 -0.395 13.365 3.078 1.00 0.00 O ATOM 866 CB GLU A 55 -1.566 15.153 5.688 1.00 0.00 C ATOM 867 CG GLU A 55 -1.624 16.421 6.524 1.00 0.00 C ATOM 868 CD GLU A 55 -0.539 16.471 7.583 1.00 0.00 C ATOM 869 OE1 GLU A 55 0.653 16.477 7.212 1.00 0.00 O ATOM 870 OE2 GLU A 55 -0.884 16.506 8.783 1.00 0.00 O ATOM 0 H GLU A 55 -1.320 15.742 2.984 1.00 0.00 H new ATOM 0 HA GLU A 55 0.526 15.418 5.275 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.484 15.069 5.107 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -1.529 14.290 6.353 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -1.529 17.288 5.870 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.600 16.490 7.005 1.00 0.00 H new ATOM 877 N GLU A 56 0.290 12.802 5.146 1.00 0.00 N ATOM 878 CA GLU A 56 0.534 11.405 4.803 1.00 0.00 C ATOM 879 C GLU A 56 -0.504 10.496 5.455 1.00 0.00 C ATOM 880 O GLU A 56 -0.720 10.550 6.665 1.00 0.00 O ATOM 881 CB GLU A 56 1.940 10.988 5.240 1.00 0.00 C ATOM 882 CG GLU A 56 2.128 9.483 5.327 1.00 0.00 C ATOM 883 CD GLU A 56 3.256 9.089 6.260 1.00 0.00 C ATOM 884 OE1 GLU A 56 4.420 9.426 5.958 1.00 0.00 O ATOM 885 OE2 GLU A 56 2.976 8.444 7.292 1.00 0.00 O ATOM 0 H GLU A 56 0.491 13.039 6.117 1.00 0.00 H new ATOM 0 HA GLU A 56 0.453 11.303 3.721 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.666 11.397 4.537 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.155 11.430 6.213 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.201 9.024 5.670 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.330 9.088 4.332 1.00 0.00 H new ATOM 892 N GLY A 57 -1.145 9.661 4.643 1.00 0.00 N ATOM 893 CA GLY A 57 -2.152 8.752 5.157 1.00 0.00 C ATOM 894 C GLY A 57 -1.594 7.374 5.451 1.00 0.00 C ATOM 895 O GLY A 57 -0.398 7.131 5.285 1.00 0.00 O ATOM 0 H GLY A 57 -0.984 9.598 3.638 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.582 9.168 6.068 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -2.962 8.666 4.433 1.00 0.00 H new ATOM 899 N THR A 58 -2.461 6.467 5.891 1.00 0.00 N ATOM 900 CA THR A 58 -2.048 5.107 6.211 1.00 0.00 C ATOM 901 C THR A 58 -3.234 4.150 6.176 1.00 0.00 C ATOM 902 O THR A 58 -4.348 4.512 6.558 1.00 0.00 O ATOM 903 CB THR A 58 -1.385 5.034 7.600 1.00 0.00 C ATOM 904 OG1 THR A 58 -2.221 5.665 8.576 1.00 0.00 O ATOM 905 CG2 THR A 58 -0.020 5.705 7.583 1.00 0.00 C ATOM 0 H THR A 58 -3.454 6.651 6.034 1.00 0.00 H new ATOM 0 HA THR A 58 -1.322 4.810 5.454 1.00 0.00 H new ATOM 0 HB THR A 58 -1.253 3.984 7.861 1.00 0.00 H new ATOM 0 HG1 THR A 58 -1.793 5.613 9.456 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.429 5.641 8.574 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.623 5.203 6.860 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.133 6.752 7.302 1.00 0.00 H new ATOM 913 N ILE A 59 -2.988 2.927 5.717 1.00 0.00 N ATOM 914 CA ILE A 59 -4.036 1.918 5.635 1.00 0.00 C ATOM 915 C ILE A 59 -5.265 2.459 4.913 1.00 0.00 C ATOM 916 O ILE A 59 -6.380 1.980 5.120 1.00 0.00 O ATOM 917 CB ILE A 59 -4.452 1.422 7.032 1.00 0.00 C ATOM 918 CG1 ILE A 59 -3.218 1.021 7.843 1.00 0.00 C ATOM 919 CG2 ILE A 59 -5.418 0.253 6.914 1.00 0.00 C ATOM 920 CD1 ILE A 59 -2.369 -0.034 7.170 1.00 0.00 C ATOM 0 H ILE A 59 -2.072 2.612 5.397 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.624 1.082 5.070 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.958 2.234 7.554 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.608 1.906 8.023 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.538 0.651 8.817 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -5.702 -0.086 7.910 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.308 0.570 6.371 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -4.937 -0.564 6.376 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.512 -0.269 7.802 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -2.963 -0.935 7.015 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -2.019 0.340 6.208 1.00 0.00 H new ATOM 932 N TRP A 60 -5.054 3.458 4.064 1.00 0.00 N ATOM 933 CA TRP A 60 -6.145 4.064 3.309 1.00 0.00 C ATOM 934 C TRP A 60 -5.627 5.172 2.399 1.00 0.00 C ATOM 935 O TRP A 60 -4.783 5.973 2.798 1.00 0.00 O ATOM 936 CB TRP A 60 -7.203 4.623 4.262 1.00 0.00 C ATOM 937 CG TRP A 60 -8.155 3.582 4.769 1.00 0.00 C ATOM 938 CD1 TRP A 60 -8.553 3.395 6.062 1.00 0.00 C ATOM 939 CD2 TRP A 60 -8.826 2.584 3.992 1.00 0.00 C ATOM 940 NE1 TRP A 60 -9.431 2.341 6.136 1.00 0.00 N ATOM 941 CE2 TRP A 60 -9.616 1.827 4.879 1.00 0.00 C ATOM 942 CE3 TRP A 60 -8.839 2.258 2.633 1.00 0.00 C ATOM 943 CZ2 TRP A 60 -10.408 0.765 4.450 1.00 0.00 C ATOM 944 CZ3 TRP A 60 -9.625 1.203 2.209 1.00 0.00 C ATOM 945 CH2 TRP A 60 -10.401 0.467 3.114 1.00 0.00 C ATOM 0 H TRP A 60 -4.137 3.866 3.881 1.00 0.00 H new ATOM 0 HA TRP A 60 -6.598 3.291 2.688 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.706 5.094 5.110 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.767 5.403 3.750 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.226 3.989 6.903 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -9.873 1.997 6.988 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -8.246 2.820 1.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -11.006 0.197 5.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -9.641 0.941 1.161 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -11.005 -0.351 2.751 1.00 0.00 H new ATOM 956 N SER A 61 -6.140 5.212 1.173 1.00 0.00 N ATOM 957 CA SER A 61 -5.726 6.221 0.204 1.00 0.00 C ATOM 958 C SER A 61 -6.507 6.076 -1.098 1.00 0.00 C ATOM 959 O SER A 61 -6.410 5.058 -1.784 1.00 0.00 O ATOM 960 CB SER A 61 -4.225 6.107 -0.073 1.00 0.00 C ATOM 961 OG SER A 61 -3.845 4.757 -0.273 1.00 0.00 O ATOM 0 H SER A 61 -6.842 4.558 0.827 1.00 0.00 H new ATOM 0 HA SER A 61 -5.937 7.203 0.627 1.00 0.00 H new ATOM 0 HB2 SER A 61 -3.969 6.695 -0.955 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.665 6.526 0.763 1.00 0.00 H new ATOM 0 HG SER A 61 -4.646 4.209 -0.411 1.00 0.00 H new ATOM 967 N TYR A 62 -7.282 7.101 -1.433 1.00 0.00 N ATOM 968 CA TYR A 62 -8.083 7.089 -2.651 1.00 0.00 C ATOM 969 C TYR A 62 -7.194 7.177 -3.888 1.00 0.00 C ATOM 970 O TYR A 62 -6.762 8.262 -4.281 1.00 0.00 O ATOM 971 CB TYR A 62 -9.081 8.248 -2.643 1.00 0.00 C ATOM 972 CG TYR A 62 -10.337 7.959 -1.852 1.00 0.00 C ATOM 973 CD1 TYR A 62 -11.307 7.094 -2.343 1.00 0.00 C ATOM 974 CD2 TYR A 62 -10.554 8.551 -0.614 1.00 0.00 C ATOM 975 CE1 TYR A 62 -12.457 6.828 -1.624 1.00 0.00 C ATOM 976 CE2 TYR A 62 -11.699 8.290 0.112 1.00 0.00 C ATOM 977 CZ TYR A 62 -12.648 7.428 -0.397 1.00 0.00 C ATOM 978 OH TYR A 62 -13.791 7.165 0.322 1.00 0.00 O ATOM 0 H TYR A 62 -7.373 7.952 -0.878 1.00 0.00 H new ATOM 0 HA TYR A 62 -8.631 6.147 -2.685 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -8.596 9.132 -2.229 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -9.355 8.487 -3.670 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -11.160 6.621 -3.303 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -9.814 9.227 -0.212 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -13.202 6.154 -2.021 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.851 8.758 1.073 1.00 0.00 H new ATOM 0 HH TYR A 62 -14.299 6.452 -0.120 1.00 0.00 H new ATOM 988 N HIS A 63 -6.925 6.028 -4.499 1.00 0.00 N ATOM 989 CA HIS A 63 -6.089 5.974 -5.693 1.00 0.00 C ATOM 990 C HIS A 63 -6.941 5.792 -6.946 1.00 0.00 C ATOM 991 O HIS A 63 -7.963 5.106 -6.920 1.00 0.00 O ATOM 992 CB HIS A 63 -5.077 4.833 -5.581 1.00 0.00 C ATOM 993 CG HIS A 63 -4.419 4.486 -6.881 1.00 0.00 C ATOM 994 ND1 HIS A 63 -4.729 3.549 -7.808 1.00 0.00 N flip ATOM 995 CD2 HIS A 63 -3.299 5.136 -7.356 1.00 0.00 C flip ATOM 996 CE1 HIS A 63 -3.802 3.650 -8.815 1.00 0.00 C flip ATOM 997 NE2 HIS A 63 -2.950 4.615 -8.518 1.00 0.00 N flip ATOM 0 H HIS A 63 -7.274 5.122 -4.187 1.00 0.00 H new ATOM 0 HA HIS A 63 -5.553 6.920 -5.774 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -4.310 5.108 -4.857 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -5.581 3.949 -5.191 1.00 0.00 H new ATOM 0 HD1 HIS A 63 -5.507 2.891 -7.766 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -2.787 5.945 -6.856 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -3.774 3.040 -9.706 1.00 0.00 H new ATOM 1005 N CYS A 64 -6.514 6.413 -8.040 1.00 0.00 N ATOM 1006 CA CYS A 64 -7.238 6.321 -9.303 1.00 0.00 C ATOM 1007 C CYS A 64 -6.428 5.548 -10.339 1.00 0.00 C ATOM 1008 O CYS A 64 -5.309 5.932 -10.680 1.00 0.00 O ATOM 1009 CB CYS A 64 -7.561 7.720 -9.832 1.00 0.00 C ATOM 1010 SG CYS A 64 -8.063 7.755 -11.583 1.00 0.00 S ATOM 0 H CYS A 64 -5.671 6.985 -8.078 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.169 5.784 -9.122 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.360 8.150 -9.227 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -6.686 8.357 -9.703 1.00 0.00 H new ATOM 0 HG CYS A 64 -8.317 8.980 -11.937 1.00 0.00 H new ATOM 1015 N ASP A 65 -7.001 4.458 -10.836 1.00 0.00 N ATOM 1016 CA ASP A 65 -6.334 3.630 -11.835 1.00 0.00 C ATOM 1017 C ASP A 65 -6.372 4.297 -13.206 1.00 0.00 C ATOM 1018 O ASP A 65 -6.397 3.622 -14.235 1.00 0.00 O ATOM 1019 CB ASP A 65 -6.990 2.251 -11.907 1.00 0.00 C ATOM 1020 CG ASP A 65 -6.195 1.275 -12.751 1.00 0.00 C ATOM 1021 OD1 ASP A 65 -5.318 0.584 -12.192 1.00 0.00 O ATOM 1022 OD2 ASP A 65 -6.451 1.201 -13.971 1.00 0.00 O ATOM 0 H ASP A 65 -7.926 4.126 -10.564 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.292 3.512 -11.536 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -7.099 1.851 -10.899 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -7.994 2.351 -12.320 1.00 0.00 H new ATOM 1027 N GLU A 66 -6.376 5.627 -13.212 1.00 0.00 N ATOM 1028 CA GLU A 66 -6.413 6.384 -14.458 1.00 0.00 C ATOM 1029 C GLU A 66 -5.406 7.531 -14.428 1.00 0.00 C ATOM 1030 O GLU A 66 -4.798 7.865 -15.445 1.00 0.00 O ATOM 1031 CB GLU A 66 -7.820 6.933 -14.706 1.00 0.00 C ATOM 1032 CG GLU A 66 -8.155 7.107 -16.177 1.00 0.00 C ATOM 1033 CD GLU A 66 -9.646 7.061 -16.446 1.00 0.00 C ATOM 1034 OE1 GLU A 66 -10.381 6.480 -15.620 1.00 0.00 O ATOM 1035 OE2 GLU A 66 -10.079 7.608 -17.482 1.00 0.00 O ATOM 0 H GLU A 66 -6.354 6.201 -12.369 1.00 0.00 H new ATOM 0 HA GLU A 66 -6.145 5.709 -15.271 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -8.548 6.260 -14.253 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -7.919 7.895 -14.203 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.756 8.059 -16.526 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.662 6.324 -16.753 1.00 0.00 H new ATOM 1042 N CYS A 67 -5.237 8.130 -13.254 1.00 0.00 N ATOM 1043 CA CYS A 67 -4.306 9.240 -13.089 1.00 0.00 C ATOM 1044 C CYS A 67 -3.468 9.064 -11.826 1.00 0.00 C ATOM 1045 O CYS A 67 -2.893 10.023 -11.311 1.00 0.00 O ATOM 1046 CB CYS A 67 -5.066 10.566 -13.029 1.00 0.00 C ATOM 1047 SG CYS A 67 -6.598 10.590 -14.014 1.00 0.00 S ATOM 0 H CYS A 67 -5.733 7.865 -12.403 1.00 0.00 H new ATOM 0 HA CYS A 67 -3.637 9.251 -13.949 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -5.311 10.785 -11.990 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.410 11.364 -13.377 1.00 0.00 H new ATOM 0 HG CYS A 67 -7.430 11.448 -13.502 1.00 0.00 H new ATOM 1052 N ASP A 68 -3.404 7.832 -11.332 1.00 0.00 N ATOM 1053 CA ASP A 68 -2.636 7.529 -10.130 1.00 0.00 C ATOM 1054 C ASP A 68 -2.734 8.669 -9.120 1.00 0.00 C ATOM 1055 O ASP A 68 -1.723 9.142 -8.602 1.00 0.00 O ATOM 1056 CB ASP A 68 -1.171 7.272 -10.486 1.00 0.00 C ATOM 1057 CG ASP A 68 -0.299 7.099 -9.258 1.00 0.00 C ATOM 1058 OD1 ASP A 68 -0.844 6.772 -8.184 1.00 0.00 O ATOM 1059 OD2 ASP A 68 0.930 7.292 -9.372 1.00 0.00 O ATOM 0 H ASP A 68 -3.875 7.027 -11.746 1.00 0.00 H new ATOM 0 HA ASP A 68 -3.055 6.630 -9.678 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -1.102 6.378 -11.106 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -0.794 8.103 -11.082 1.00 0.00 H new ATOM 1064 N PHE A 69 -3.959 9.107 -8.847 1.00 0.00 N ATOM 1065 CA PHE A 69 -4.189 10.192 -7.901 1.00 0.00 C ATOM 1066 C PHE A 69 -4.535 9.646 -6.519 1.00 0.00 C ATOM 1067 O PHE A 69 -5.536 8.951 -6.347 1.00 0.00 O ATOM 1068 CB PHE A 69 -5.316 11.100 -8.399 1.00 0.00 C ATOM 1069 CG PHE A 69 -5.289 12.475 -7.795 1.00 0.00 C ATOM 1070 CD1 PHE A 69 -4.187 13.298 -7.961 1.00 0.00 C ATOM 1071 CD2 PHE A 69 -6.367 12.945 -7.062 1.00 0.00 C ATOM 1072 CE1 PHE A 69 -4.159 14.563 -7.405 1.00 0.00 C ATOM 1073 CE2 PHE A 69 -6.346 14.210 -6.505 1.00 0.00 C ATOM 1074 CZ PHE A 69 -5.241 15.020 -6.677 1.00 0.00 C ATOM 0 H PHE A 69 -4.807 8.727 -9.268 1.00 0.00 H new ATOM 0 HA PHE A 69 -3.270 10.773 -7.823 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -5.249 11.187 -9.483 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -6.275 10.632 -8.175 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -3.340 12.947 -8.532 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -7.234 12.316 -6.924 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -3.293 15.194 -7.539 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -7.193 14.564 -5.936 1.00 0.00 H new ATOM 0 HZ PHE A 69 -5.222 16.009 -6.243 1.00 0.00 H new ATOM 1084 N ASP A 70 -3.698 9.964 -5.538 1.00 0.00 N ATOM 1085 CA ASP A 70 -3.913 9.506 -4.170 1.00 0.00 C ATOM 1086 C ASP A 70 -4.465 10.632 -3.301 1.00 0.00 C ATOM 1087 O ASP A 70 -4.170 11.807 -3.527 1.00 0.00 O ATOM 1088 CB ASP A 70 -2.607 8.978 -3.575 1.00 0.00 C ATOM 1089 CG ASP A 70 -2.030 7.827 -4.375 1.00 0.00 C ATOM 1090 OD1 ASP A 70 -2.763 6.845 -4.616 1.00 0.00 O ATOM 1091 OD2 ASP A 70 -0.845 7.909 -4.761 1.00 0.00 O ATOM 0 H ASP A 70 -2.864 10.537 -5.664 1.00 0.00 H new ATOM 0 HA ASP A 70 -4.644 8.698 -4.194 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -1.878 9.787 -3.531 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.784 8.652 -2.550 1.00 0.00 H new ATOM 1096 N LEU A 71 -5.266 10.266 -2.306 1.00 0.00 N ATOM 1097 CA LEU A 71 -5.860 11.246 -1.402 1.00 0.00 C ATOM 1098 C LEU A 71 -6.154 10.622 -0.042 1.00 0.00 C ATOM 1099 O LEU A 71 -5.919 9.433 0.172 1.00 0.00 O ATOM 1100 CB LEU A 71 -7.146 11.812 -2.006 1.00 0.00 C ATOM 1101 CG LEU A 71 -6.967 12.872 -3.093 1.00 0.00 C ATOM 1102 CD1 LEU A 71 -8.288 13.143 -3.797 1.00 0.00 C ATOM 1103 CD2 LEU A 71 -6.405 14.155 -2.499 1.00 0.00 C ATOM 0 H LEU A 71 -5.519 9.299 -2.105 1.00 0.00 H new ATOM 0 HA LEU A 71 -5.145 12.057 -1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -7.722 10.986 -2.423 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -7.743 12.242 -1.202 1.00 0.00 H new ATOM 0 HG LEU A 71 -6.257 12.494 -3.829 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -8.141 13.900 -4.567 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.651 12.224 -4.256 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -9.020 13.500 -3.072 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -6.284 14.898 -3.287 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -7.091 14.536 -1.742 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -5.437 13.951 -2.041 1.00 0.00 H new ATOM 1115 N HIS A 72 -6.672 11.433 0.875 1.00 0.00 N ATOM 1116 CA HIS A 72 -7.002 10.961 2.215 1.00 0.00 C ATOM 1117 C HIS A 72 -8.467 10.544 2.299 1.00 0.00 C ATOM 1118 O HIS A 72 -9.296 10.992 1.507 1.00 0.00 O ATOM 1119 CB HIS A 72 -6.709 12.049 3.249 1.00 0.00 C ATOM 1120 CG HIS A 72 -5.315 11.996 3.795 1.00 0.00 C ATOM 1121 ND1 HIS A 72 -4.425 13.044 3.687 1.00 0.00 N ATOM 1122 CD2 HIS A 72 -4.660 11.014 4.457 1.00 0.00 C ATOM 1123 CE1 HIS A 72 -3.282 12.708 4.258 1.00 0.00 C ATOM 1124 NE2 HIS A 72 -3.399 11.481 4.734 1.00 0.00 N ATOM 0 H HIS A 72 -6.872 12.420 0.715 1.00 0.00 H new ATOM 0 HA HIS A 72 -6.382 10.090 2.429 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -6.875 13.025 2.794 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -7.417 11.956 4.073 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -4.619 13.938 3.237 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.056 10.044 4.719 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -2.402 13.330 4.324 1.00 0.00 H new ATOM 1132 N ALA A 73 -8.779 9.684 3.263 1.00 0.00 N ATOM 1133 CA ALA A 73 -10.144 9.209 3.450 1.00 0.00 C ATOM 1134 C ALA A 73 -11.085 10.360 3.787 1.00 0.00 C ATOM 1135 O ALA A 73 -12.195 10.444 3.260 1.00 0.00 O ATOM 1136 CB ALA A 73 -10.189 8.151 4.543 1.00 0.00 C ATOM 0 H ALA A 73 -8.105 9.302 3.926 1.00 0.00 H new ATOM 0 HA ALA A 73 -10.479 8.763 2.513 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -11.214 7.805 4.672 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -9.555 7.310 4.262 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -9.830 8.579 5.479 1.00 0.00 H new ATOM 1142 N LYS A 74 -10.636 11.246 4.670 1.00 0.00 N ATOM 1143 CA LYS A 74 -11.437 12.394 5.078 1.00 0.00 C ATOM 1144 C LYS A 74 -11.426 13.476 4.002 1.00 0.00 C ATOM 1145 O LYS A 74 -12.456 14.081 3.705 1.00 0.00 O ATOM 1146 CB LYS A 74 -10.912 12.966 6.396 1.00 0.00 C ATOM 1147 CG LYS A 74 -9.508 13.537 6.296 1.00 0.00 C ATOM 1148 CD LYS A 74 -8.844 13.629 7.659 1.00 0.00 C ATOM 1149 CE LYS A 74 -9.327 14.846 8.433 1.00 0.00 C ATOM 1150 NZ LYS A 74 -8.924 14.787 9.866 1.00 0.00 N ATOM 0 H LYS A 74 -9.721 11.191 5.117 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.464 12.057 5.219 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -11.590 13.748 6.738 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -10.923 12.181 7.153 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -8.906 12.910 5.639 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -9.549 14.527 5.843 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -9.056 12.725 8.230 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -7.762 13.681 7.535 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -8.922 15.750 7.979 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -10.413 14.913 8.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -9.272 15.634 10.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -9.332 13.938 10.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -7.887 14.748 9.934 1.00 0.00 H new ATOM 1164 N CYS A 75 -10.255 13.713 3.420 1.00 0.00 N ATOM 1165 CA CYS A 75 -10.109 14.720 2.377 1.00 0.00 C ATOM 1166 C CYS A 75 -11.099 14.475 1.241 1.00 0.00 C ATOM 1167 O CYS A 75 -11.800 15.388 0.808 1.00 0.00 O ATOM 1168 CB CYS A 75 -8.679 14.716 1.831 1.00 0.00 C ATOM 1169 SG CYS A 75 -7.467 15.535 2.916 1.00 0.00 S ATOM 0 H CYS A 75 -9.393 13.220 3.654 1.00 0.00 H new ATOM 0 HA CYS A 75 -10.321 15.695 2.816 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.366 13.685 1.668 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -8.671 15.208 0.859 1.00 0.00 H new ATOM 0 HG CYS A 75 -6.381 15.782 2.245 1.00 0.00 H new ATOM 1174 N ALA A 76 -11.149 13.235 0.765 1.00 0.00 N ATOM 1175 CA ALA A 76 -12.054 12.869 -0.317 1.00 0.00 C ATOM 1176 C ALA A 76 -13.510 13.011 0.113 1.00 0.00 C ATOM 1177 O ALA A 76 -14.330 13.575 -0.613 1.00 0.00 O ATOM 1178 CB ALA A 76 -11.775 11.447 -0.780 1.00 0.00 C ATOM 0 H ALA A 76 -10.574 12.468 1.112 1.00 0.00 H new ATOM 0 HA ALA A 76 -11.880 13.551 -1.149 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -12.458 11.187 -1.588 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -10.747 11.375 -1.136 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -11.919 10.758 0.053 1.00 0.00 H new ATOM 1184 N LEU A 77 -13.826 12.495 1.296 1.00 0.00 N ATOM 1185 CA LEU A 77 -15.184 12.564 1.822 1.00 0.00 C ATOM 1186 C LEU A 77 -15.641 14.013 1.964 1.00 0.00 C ATOM 1187 O LEU A 77 -16.607 14.434 1.329 1.00 0.00 O ATOM 1188 CB LEU A 77 -15.264 11.858 3.177 1.00 0.00 C ATOM 1189 CG LEU A 77 -15.511 10.350 3.134 1.00 0.00 C ATOM 1190 CD1 LEU A 77 -14.959 9.683 4.385 1.00 0.00 C ATOM 1191 CD2 LEU A 77 -16.996 10.057 2.983 1.00 0.00 C ATOM 0 H LEU A 77 -13.160 12.024 1.909 1.00 0.00 H new ATOM 0 HA LEU A 77 -15.846 12.061 1.117 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -14.333 12.038 3.714 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -16.062 12.320 3.759 1.00 0.00 H new ATOM 0 HG LEU A 77 -14.990 9.940 2.268 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -15.144 8.610 4.337 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -13.886 9.864 4.450 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -15.451 10.097 5.265 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -17.153 8.979 2.954 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -17.538 10.480 3.829 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -17.362 10.502 2.058 1.00 0.00 H new