USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=21 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 -34:sc= -1.65 USER MOD Set 1.2: A 50 CYS SG : rot 120:sc= -0.248 USER MOD Set 1.3: A 53 CYS SG : rot -51:sc= -1.84! USER MOD Set 1.4: A 72 HIS : no HE2:sc= -7.36! C(o=-13!,f=-19!) USER MOD Set 1.5: A 75 CYS SG : rot 170:sc= -2.16! USER MOD Set 2.1: A 35 HIS :FLIP no HE2:sc= -2.94 F(o=-7.5,f=-6.9) USER MOD Set 2.2: A 38 HIS : no HE2:sc= -2.46 K(o=-6.9,f=-8.1) USER MOD Set 2.3: A 64 CYS SG : rot -137:sc= -0.151 USER MOD Set 2.4: A 67 CYS SG : rot -170:sc= -1.3 USER MOD Set 3.1: A 32 HIS : no HE2:sc= -6.45 K(o=-6.4,f=-8.7!) USER MOD Set 3.2: A 52 LYS NZ :NH3+ -129:sc= 0.0579 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0269) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 172:sc= -0.389 (180deg=-0.488) USER MOD Single : A 31 LYS NZ :NH3+ -143:sc= -0.446 (180deg=-1.67) USER MOD Single : A 43 THR OG1 : rot 50:sc= 1.09 USER MOD Single : A 46 GLN : amide:sc= -0.205 K(o=-0.21,f=-2.2!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 10:sc= -1.73! USER MOD Single : A 62 TYR OH : rot 23:sc= 0.00769 USER MOD Single : A 63 HIS : no HE2:sc= -13.1! C(o=-13!,f=-13!) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 256 N TYR A 19 -9.679 -2.626 9.863 1.00 0.00 N ATOM 257 CA TYR A 19 -9.658 -1.369 9.123 1.00 0.00 C ATOM 258 C TYR A 19 -11.020 -1.082 8.499 1.00 0.00 C ATOM 259 O TYR A 19 -11.530 0.036 8.582 1.00 0.00 O ATOM 260 CB TYR A 19 -8.584 -1.413 8.035 1.00 0.00 C ATOM 261 CG TYR A 19 -7.196 -1.693 8.565 1.00 0.00 C ATOM 262 CD1 TYR A 19 -6.757 -1.125 9.754 1.00 0.00 C ATOM 263 CD2 TYR A 19 -6.324 -2.527 7.876 1.00 0.00 C ATOM 264 CE1 TYR A 19 -5.489 -1.378 10.241 1.00 0.00 C ATOM 265 CE2 TYR A 19 -5.055 -2.787 8.356 1.00 0.00 C ATOM 266 CZ TYR A 19 -4.642 -2.209 9.539 1.00 0.00 C ATOM 267 OH TYR A 19 -3.379 -2.465 10.022 1.00 0.00 O ATOM 0 HA TYR A 19 -9.424 -0.567 9.823 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -8.847 -2.180 7.307 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -8.576 -0.460 7.505 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.418 -0.474 10.307 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.644 -2.980 6.949 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.163 -0.927 11.167 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.390 -3.439 7.809 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.911 -3.070 9.409 1.00 0.00 H new ATOM 277 N ASP A 20 -11.603 -2.098 7.874 1.00 0.00 N ATOM 278 CA ASP A 20 -12.907 -1.957 7.236 1.00 0.00 C ATOM 279 C ASP A 20 -13.902 -1.286 8.176 1.00 0.00 C ATOM 280 O ASP A 20 -14.760 -0.519 7.742 1.00 0.00 O ATOM 281 CB ASP A 20 -13.437 -3.325 6.803 1.00 0.00 C ATOM 282 CG ASP A 20 -12.734 -3.855 5.570 1.00 0.00 C ATOM 283 OD1 ASP A 20 -13.135 -3.477 4.449 1.00 0.00 O ATOM 284 OD2 ASP A 20 -11.782 -4.648 5.725 1.00 0.00 O ATOM 0 H ASP A 20 -11.194 -3.029 7.795 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.787 -1.327 6.355 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -13.313 -4.035 7.621 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -14.506 -3.251 6.604 1.00 0.00 H new ATOM 289 N GLU A 21 -13.781 -1.581 9.467 1.00 0.00 N ATOM 290 CA GLU A 21 -14.672 -1.007 10.468 1.00 0.00 C ATOM 291 C GLU A 21 -14.604 0.518 10.446 1.00 0.00 C ATOM 292 O GLU A 21 -15.591 1.197 10.730 1.00 0.00 O ATOM 293 CB GLU A 21 -14.310 -1.524 11.862 1.00 0.00 C ATOM 294 CG GLU A 21 -15.316 -1.141 12.934 1.00 0.00 C ATOM 295 CD GLU A 21 -16.566 -1.999 12.894 1.00 0.00 C ATOM 296 OE1 GLU A 21 -16.440 -3.219 12.662 1.00 0.00 O ATOM 297 OE2 GLU A 21 -17.670 -1.450 13.094 1.00 0.00 O ATOM 0 H GLU A 21 -13.075 -2.214 9.844 1.00 0.00 H new ATOM 0 HA GLU A 21 -15.691 -1.312 10.228 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -14.225 -2.610 11.827 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.330 -1.137 12.141 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -14.849 -1.232 13.915 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -15.594 -0.094 12.809 1.00 0.00 H new ATOM 304 N ILE A 22 -13.434 1.047 10.108 1.00 0.00 N ATOM 305 CA ILE A 22 -13.237 2.490 10.048 1.00 0.00 C ATOM 306 C ILE A 22 -13.801 3.069 8.755 1.00 0.00 C ATOM 307 O ILE A 22 -14.265 4.209 8.723 1.00 0.00 O ATOM 308 CB ILE A 22 -11.746 2.861 10.156 1.00 0.00 C ATOM 309 CG1 ILE A 22 -11.131 2.232 11.408 1.00 0.00 C ATOM 310 CG2 ILE A 22 -11.576 4.372 10.178 1.00 0.00 C ATOM 311 CD1 ILE A 22 -9.619 2.232 11.403 1.00 0.00 C ATOM 0 H ILE A 22 -12.607 0.498 9.871 1.00 0.00 H new ATOM 0 HA ILE A 22 -13.771 2.916 10.897 1.00 0.00 H new ATOM 0 HB ILE A 22 -11.225 2.469 9.282 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -11.483 2.772 12.287 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -11.486 1.206 11.501 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.517 4.618 10.255 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.982 4.797 9.260 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -12.107 4.785 11.035 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -9.252 1.771 12.320 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -9.258 1.667 10.544 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -9.255 3.258 11.342 1.00 0.00 H new ATOM 323 N ALA A 23 -13.760 2.275 7.690 1.00 0.00 N ATOM 324 CA ALA A 23 -14.270 2.706 6.395 1.00 0.00 C ATOM 325 C ALA A 23 -15.641 2.100 6.115 1.00 0.00 C ATOM 326 O ALA A 23 -16.002 1.860 4.963 1.00 0.00 O ATOM 327 CB ALA A 23 -13.291 2.334 5.291 1.00 0.00 C ATOM 0 H ALA A 23 -13.378 1.329 7.699 1.00 0.00 H new ATOM 0 HA ALA A 23 -14.379 3.790 6.418 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.685 2.662 4.329 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.333 2.820 5.475 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -13.153 1.253 5.277 1.00 0.00 H new ATOM 333 N LYS A 24 -16.401 1.853 7.177 1.00 0.00 N ATOM 334 CA LYS A 24 -17.733 1.274 7.046 1.00 0.00 C ATOM 335 C LYS A 24 -18.651 2.196 6.249 1.00 0.00 C ATOM 336 O LYS A 24 -19.355 1.753 5.342 1.00 0.00 O ATOM 337 CB LYS A 24 -18.334 1.009 8.428 1.00 0.00 C ATOM 338 CG LYS A 24 -17.848 -0.281 9.066 1.00 0.00 C ATOM 339 CD LYS A 24 -18.813 -0.774 10.131 1.00 0.00 C ATOM 340 CE LYS A 24 -18.773 -2.289 10.261 1.00 0.00 C ATOM 341 NZ LYS A 24 -19.488 -2.961 9.140 1.00 0.00 N ATOM 0 H LYS A 24 -16.117 2.045 8.138 1.00 0.00 H new ATOM 0 HA LYS A 24 -17.641 0.330 6.509 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -18.092 1.844 9.086 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -19.420 0.975 8.342 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -17.730 -1.046 8.298 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -16.865 -0.121 9.510 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -18.563 -0.319 11.089 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -19.825 -0.456 9.882 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -17.736 -2.624 10.283 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -19.224 -2.584 11.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -19.601 -3.972 9.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -20.425 -2.527 9.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -18.938 -2.854 8.264 1.00 0.00 H new ATOM 355 N ASP A 25 -18.637 3.479 6.594 1.00 0.00 N ATOM 356 CA ASP A 25 -19.467 4.463 5.908 1.00 0.00 C ATOM 357 C ASP A 25 -18.759 5.002 4.669 1.00 0.00 C ATOM 358 O ASP A 25 -19.403 5.433 3.713 1.00 0.00 O ATOM 359 CB ASP A 25 -19.814 5.615 6.853 1.00 0.00 C ATOM 360 CG ASP A 25 -21.123 6.288 6.489 1.00 0.00 C ATOM 361 OD1 ASP A 25 -21.999 5.608 5.915 1.00 0.00 O ATOM 362 OD2 ASP A 25 -21.270 7.495 6.776 1.00 0.00 O ATOM 0 H ASP A 25 -18.061 3.862 7.344 1.00 0.00 H new ATOM 0 HA ASP A 25 -20.387 3.970 5.593 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -19.874 5.238 7.874 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -19.012 6.352 6.832 1.00 0.00 H new ATOM 367 N TRP A 26 -17.431 4.974 4.693 1.00 0.00 N ATOM 368 CA TRP A 26 -16.636 5.460 3.571 1.00 0.00 C ATOM 369 C TRP A 26 -17.003 4.727 2.286 1.00 0.00 C ATOM 370 O TRP A 26 -16.982 3.498 2.216 1.00 0.00 O ATOM 371 CB TRP A 26 -15.145 5.288 3.864 1.00 0.00 C ATOM 372 CG TRP A 26 -14.705 5.967 5.125 1.00 0.00 C ATOM 373 CD1 TRP A 26 -15.492 6.655 6.003 1.00 0.00 C ATOM 374 CD2 TRP A 26 -13.373 6.023 5.648 1.00 0.00 C ATOM 375 NE1 TRP A 26 -14.730 7.137 7.041 1.00 0.00 N ATOM 376 CE2 TRP A 26 -13.427 6.762 6.847 1.00 0.00 C ATOM 377 CE3 TRP A 26 -12.141 5.520 5.222 1.00 0.00 C ATOM 378 CZ2 TRP A 26 -12.296 7.009 7.620 1.00 0.00 C ATOM 379 CZ3 TRP A 26 -11.019 5.766 5.991 1.00 0.00 C ATOM 380 CH2 TRP A 26 -11.103 6.505 7.179 1.00 0.00 C ATOM 0 H TRP A 26 -16.882 4.620 5.477 1.00 0.00 H new ATOM 0 HA TRP A 26 -16.852 6.520 3.436 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -14.916 4.225 3.934 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -14.570 5.684 3.027 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -16.557 6.800 5.898 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -15.078 7.685 7.828 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -12.067 4.949 4.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -12.358 7.578 8.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -10.062 5.382 5.671 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -10.208 6.680 7.758 1.00 0.00 H new ATOM 391 N PRO A 27 -17.347 5.497 1.242 1.00 0.00 N ATOM 392 CA PRO A 27 -17.724 4.940 -0.061 1.00 0.00 C ATOM 393 C PRO A 27 -16.540 4.313 -0.788 1.00 0.00 C ATOM 394 O PRO A 27 -15.404 4.377 -0.317 1.00 0.00 O ATOM 395 CB PRO A 27 -18.240 6.159 -0.830 1.00 0.00 C ATOM 396 CG PRO A 27 -17.558 7.323 -0.199 1.00 0.00 C ATOM 397 CD PRO A 27 -17.394 6.968 1.253 1.00 0.00 C ATOM 0 HA PRO A 27 -18.455 4.137 0.034 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -18.001 6.088 -1.891 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -19.324 6.246 -0.753 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -16.591 7.510 -0.667 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -18.149 8.232 -0.315 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -16.483 7.396 1.671 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -18.225 7.339 1.854 1.00 0.00 H new ATOM 405 N LYS A 28 -16.812 3.707 -1.939 1.00 0.00 N ATOM 406 CA LYS A 28 -15.769 3.069 -2.733 1.00 0.00 C ATOM 407 C LYS A 28 -15.199 4.039 -3.763 1.00 0.00 C ATOM 408 O LYS A 28 -14.003 4.020 -4.054 1.00 0.00 O ATOM 409 CB LYS A 28 -16.322 1.828 -3.437 1.00 0.00 C ATOM 410 CG LYS A 28 -16.295 0.577 -2.576 1.00 0.00 C ATOM 411 CD LYS A 28 -14.875 0.080 -2.360 1.00 0.00 C ATOM 412 CE LYS A 28 -14.830 -1.056 -1.349 1.00 0.00 C ATOM 413 NZ LYS A 28 -14.912 -0.556 0.051 1.00 0.00 N ATOM 0 H LYS A 28 -17.747 3.644 -2.343 1.00 0.00 H new ATOM 0 HA LYS A 28 -14.967 2.769 -2.059 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -17.349 2.024 -3.747 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.744 1.647 -4.344 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -16.759 0.787 -1.612 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -16.887 -0.205 -3.051 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.459 -0.259 -3.309 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -14.249 0.902 -2.013 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -15.655 -1.743 -1.538 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.907 -1.622 -1.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.878 -1.360 0.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.111 0.080 0.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -15.804 -0.038 0.183 1.00 0.00 H new ATOM 427 N LYS A 29 -16.063 4.887 -4.311 1.00 0.00 N ATOM 428 CA LYS A 29 -15.646 5.868 -5.306 1.00 0.00 C ATOM 429 C LYS A 29 -15.979 7.284 -4.848 1.00 0.00 C ATOM 430 O LYS A 29 -17.114 7.574 -4.469 1.00 0.00 O ATOM 431 CB LYS A 29 -16.324 5.582 -6.648 1.00 0.00 C ATOM 432 CG LYS A 29 -15.651 4.480 -7.448 1.00 0.00 C ATOM 433 CD LYS A 29 -14.576 5.035 -8.367 1.00 0.00 C ATOM 434 CE LYS A 29 -14.309 4.103 -9.539 1.00 0.00 C ATOM 435 NZ LYS A 29 -13.386 2.994 -9.167 1.00 0.00 N ATOM 0 H LYS A 29 -17.057 4.915 -4.083 1.00 0.00 H new ATOM 0 HA LYS A 29 -14.566 5.789 -5.427 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -17.363 5.306 -6.469 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -16.335 6.496 -7.242 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -15.209 3.753 -6.767 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -16.398 3.950 -8.039 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.884 6.012 -8.740 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.655 5.185 -7.803 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.252 3.687 -9.894 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.880 4.671 -10.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.335 2.308 -9.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.438 3.379 -8.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.740 2.520 -8.312 1.00 0.00 H new ATOM 449 N VAL A 30 -14.983 8.163 -4.887 1.00 0.00 N ATOM 450 CA VAL A 30 -15.171 9.550 -4.478 1.00 0.00 C ATOM 451 C VAL A 30 -14.721 10.511 -5.572 1.00 0.00 C ATOM 452 O VAL A 30 -13.742 10.256 -6.274 1.00 0.00 O ATOM 453 CB VAL A 30 -14.397 9.864 -3.184 1.00 0.00 C ATOM 454 CG1 VAL A 30 -12.914 9.579 -3.366 1.00 0.00 C ATOM 455 CG2 VAL A 30 -14.624 11.308 -2.765 1.00 0.00 C ATOM 0 H VAL A 30 -14.038 7.939 -5.198 1.00 0.00 H new ATOM 0 HA VAL A 30 -16.237 9.684 -4.296 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.772 9.217 -2.391 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -12.384 9.807 -2.441 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.774 8.527 -3.615 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -12.521 10.199 -4.172 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.070 11.512 -1.849 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -14.278 11.975 -3.555 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -15.687 11.473 -2.590 1.00 0.00 H new ATOM 465 N LYS A 31 -15.441 11.619 -5.712 1.00 0.00 N ATOM 466 CA LYS A 31 -15.116 12.622 -6.720 1.00 0.00 C ATOM 467 C LYS A 31 -14.515 13.866 -6.074 1.00 0.00 C ATOM 468 O LYS A 31 -15.228 14.674 -5.477 1.00 0.00 O ATOM 469 CB LYS A 31 -16.368 13.000 -7.515 1.00 0.00 C ATOM 470 CG LYS A 31 -16.065 13.652 -8.852 1.00 0.00 C ATOM 471 CD LYS A 31 -17.127 13.320 -9.888 1.00 0.00 C ATOM 472 CE LYS A 31 -18.481 13.896 -9.502 1.00 0.00 C ATOM 473 NZ LYS A 31 -19.232 12.987 -8.593 1.00 0.00 N ATOM 0 H LYS A 31 -16.254 11.845 -5.140 1.00 0.00 H new ATOM 0 HA LYS A 31 -14.378 12.194 -7.399 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -16.965 12.104 -7.684 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -16.976 13.680 -6.918 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -16.004 14.733 -8.725 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -15.091 13.318 -9.208 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -16.826 13.714 -10.859 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -17.207 12.238 -9.994 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -18.340 14.861 -9.015 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -19.069 14.076 -10.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -20.245 13.022 -8.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -18.884 12.014 -8.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -19.093 13.289 -7.608 1.00 0.00 H new ATOM 487 N HIS A 32 -13.201 14.016 -6.200 1.00 0.00 N ATOM 488 CA HIS A 32 -12.504 15.165 -5.631 1.00 0.00 C ATOM 489 C HIS A 32 -12.427 16.308 -6.639 1.00 0.00 C ATOM 490 O HIS A 32 -12.267 16.081 -7.838 1.00 0.00 O ATOM 491 CB HIS A 32 -11.097 14.765 -5.186 1.00 0.00 C ATOM 492 CG HIS A 32 -10.498 15.701 -4.182 1.00 0.00 C ATOM 493 ND1 HIS A 32 -9.641 16.725 -4.525 1.00 0.00 N ATOM 494 CD2 HIS A 32 -10.638 15.764 -2.837 1.00 0.00 C ATOM 495 CE1 HIS A 32 -9.279 17.377 -3.434 1.00 0.00 C ATOM 496 NE2 HIS A 32 -9.870 16.814 -2.396 1.00 0.00 N ATOM 0 H HIS A 32 -12.597 13.357 -6.691 1.00 0.00 H new ATOM 0 HA HIS A 32 -13.067 15.508 -4.763 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -11.131 13.762 -4.761 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -10.448 14.719 -6.060 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -9.334 16.945 -5.473 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -11.241 15.110 -2.225 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.613 18.226 -3.398 1.00 0.00 H new ATOM 504 N VAL A 33 -12.542 17.536 -6.143 1.00 0.00 N ATOM 505 CA VAL A 33 -12.484 18.714 -7.000 1.00 0.00 C ATOM 506 C VAL A 33 -11.249 18.685 -7.893 1.00 0.00 C ATOM 507 O VAL A 33 -11.342 18.875 -9.106 1.00 0.00 O ATOM 508 CB VAL A 33 -12.474 20.012 -6.170 1.00 0.00 C ATOM 509 CG1 VAL A 33 -11.290 20.025 -5.215 1.00 0.00 C ATOM 510 CG2 VAL A 33 -12.447 21.228 -7.083 1.00 0.00 C ATOM 0 H VAL A 33 -12.676 17.741 -5.153 1.00 0.00 H new ATOM 0 HA VAL A 33 -13.379 18.696 -7.623 1.00 0.00 H new ATOM 0 HB VAL A 33 -13.388 20.052 -5.578 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -11.299 20.949 -4.637 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -11.359 19.173 -4.538 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -10.363 19.962 -5.784 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -12.440 22.136 -6.480 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -11.551 21.198 -7.703 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -13.330 21.223 -7.722 1.00 0.00 H new ATOM 520 N LEU A 34 -10.092 18.446 -7.285 1.00 0.00 N ATOM 521 CA LEU A 34 -8.836 18.391 -8.025 1.00 0.00 C ATOM 522 C LEU A 34 -8.854 17.256 -9.044 1.00 0.00 C ATOM 523 O LEU A 34 -8.121 17.284 -10.033 1.00 0.00 O ATOM 524 CB LEU A 34 -7.662 18.209 -7.062 1.00 0.00 C ATOM 525 CG LEU A 34 -7.418 19.353 -6.077 1.00 0.00 C ATOM 526 CD1 LEU A 34 -6.497 18.903 -4.953 1.00 0.00 C ATOM 527 CD2 LEU A 34 -6.835 20.560 -6.796 1.00 0.00 C ATOM 0 H LEU A 34 -9.998 18.287 -6.282 1.00 0.00 H new ATOM 0 HA LEU A 34 -8.716 19.333 -8.560 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.824 17.294 -6.492 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.756 18.062 -7.649 1.00 0.00 H new ATOM 0 HG LEU A 34 -8.374 19.642 -5.641 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.335 19.730 -4.262 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.954 18.069 -4.420 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.541 18.586 -5.370 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -6.668 21.364 -6.080 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -5.888 20.285 -7.260 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.531 20.897 -7.564 1.00 0.00 H new ATOM 539 N HIS A 35 -9.697 16.258 -8.797 1.00 0.00 N ATOM 540 CA HIS A 35 -9.812 15.115 -9.694 1.00 0.00 C ATOM 541 C HIS A 35 -11.235 14.985 -10.229 1.00 0.00 C ATOM 542 O HIS A 35 -11.669 13.898 -10.608 1.00 0.00 O ATOM 543 CB HIS A 35 -9.408 13.829 -8.972 1.00 0.00 C ATOM 544 CG HIS A 35 -8.706 12.842 -9.853 1.00 0.00 C ATOM 545 ND1 HIS A 35 -9.126 11.664 -10.372 1.00 0.00 N flip ATOM 546 CD2 HIS A 35 -7.412 13.015 -10.296 1.00 0.00 C flip ATOM 547 CE1 HIS A 35 -8.089 11.153 -11.113 1.00 0.00 C flip ATOM 548 NE2 HIS A 35 -7.067 11.988 -11.051 1.00 0.00 N flip ATOM 0 H HIS A 35 -10.310 16.218 -7.983 1.00 0.00 H new ATOM 0 HA HIS A 35 -9.139 15.277 -10.536 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.759 14.081 -8.134 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.300 13.361 -8.555 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -10.042 11.236 -10.238 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.779 13.859 -10.062 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.106 10.221 -11.658 1.00 0.00 H new ATOM 556 N GLU A 36 -11.956 16.102 -10.257 1.00 0.00 N ATOM 557 CA GLU A 36 -13.330 16.111 -10.744 1.00 0.00 C ATOM 558 C GLU A 36 -13.478 15.220 -11.974 1.00 0.00 C ATOM 559 O GLU A 36 -14.504 14.566 -12.159 1.00 0.00 O ATOM 560 CB GLU A 36 -13.766 17.539 -11.081 1.00 0.00 C ATOM 561 CG GLU A 36 -12.961 18.172 -12.204 1.00 0.00 C ATOM 562 CD GLU A 36 -13.534 19.501 -12.655 1.00 0.00 C ATOM 563 OE1 GLU A 36 -13.836 20.344 -11.785 1.00 0.00 O ATOM 564 OE2 GLU A 36 -13.681 19.698 -13.880 1.00 0.00 O ATOM 0 H GLU A 36 -11.611 17.011 -9.948 1.00 0.00 H new ATOM 0 HA GLU A 36 -13.970 15.719 -9.954 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -14.820 17.532 -11.360 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -13.677 18.158 -10.188 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -11.933 18.318 -11.872 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -12.928 17.488 -13.052 1.00 0.00 H new ATOM 571 N GLU A 37 -12.445 15.200 -12.811 1.00 0.00 N ATOM 572 CA GLU A 37 -12.461 14.390 -14.023 1.00 0.00 C ATOM 573 C GLU A 37 -13.093 13.027 -13.759 1.00 0.00 C ATOM 574 O GLU A 37 -13.999 12.601 -14.476 1.00 0.00 O ATOM 575 CB GLU A 37 -11.040 14.210 -14.561 1.00 0.00 C ATOM 576 CG GLU A 37 -10.435 15.485 -15.124 1.00 0.00 C ATOM 577 CD GLU A 37 -9.757 16.328 -14.061 1.00 0.00 C ATOM 578 OE1 GLU A 37 -8.814 15.825 -13.417 1.00 0.00 O ATOM 579 OE2 GLU A 37 -10.171 17.492 -13.874 1.00 0.00 O ATOM 0 H GLU A 37 -11.588 15.735 -12.672 1.00 0.00 H new ATOM 0 HA GLU A 37 -13.061 14.911 -14.769 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.402 13.838 -13.759 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -11.050 13.448 -15.340 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.710 15.228 -15.896 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -11.217 16.073 -15.604 1.00 0.00 H new ATOM 586 N HIS A 38 -12.609 12.347 -12.724 1.00 0.00 N ATOM 587 CA HIS A 38 -13.126 11.032 -12.364 1.00 0.00 C ATOM 588 C HIS A 38 -13.300 10.911 -10.853 1.00 0.00 C ATOM 589 O HIS A 38 -13.090 11.875 -10.117 1.00 0.00 O ATOM 590 CB HIS A 38 -12.188 9.935 -12.870 1.00 0.00 C ATOM 591 CG HIS A 38 -11.485 10.289 -14.145 1.00 0.00 C ATOM 592 ND1 HIS A 38 -10.114 10.247 -14.285 1.00 0.00 N ATOM 593 CD2 HIS A 38 -11.972 10.692 -15.342 1.00 0.00 C ATOM 594 CE1 HIS A 38 -9.788 10.610 -15.513 1.00 0.00 C ATOM 595 NE2 HIS A 38 -10.898 10.885 -16.175 1.00 0.00 N ATOM 0 H HIS A 38 -11.860 12.685 -12.120 1.00 0.00 H new ATOM 0 HA HIS A 38 -14.101 10.912 -12.835 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -11.445 9.721 -12.102 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -12.761 9.020 -13.022 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -9.455 9.978 -13.555 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.012 10.835 -15.595 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -8.785 10.671 -15.908 1.00 0.00 H new ATOM 603 N GLU A 39 -13.685 9.723 -10.399 1.00 0.00 N ATOM 604 CA GLU A 39 -13.888 9.478 -8.976 1.00 0.00 C ATOM 605 C GLU A 39 -12.861 8.484 -8.443 1.00 0.00 C ATOM 606 O GLU A 39 -12.848 7.316 -8.836 1.00 0.00 O ATOM 607 CB GLU A 39 -15.303 8.953 -8.723 1.00 0.00 C ATOM 608 CG GLU A 39 -16.379 9.717 -9.475 1.00 0.00 C ATOM 609 CD GLU A 39 -17.685 8.951 -9.564 1.00 0.00 C ATOM 610 OE1 GLU A 39 -17.654 7.771 -9.970 1.00 0.00 O ATOM 611 OE2 GLU A 39 -18.737 9.533 -9.226 1.00 0.00 O ATOM 0 H GLU A 39 -13.863 8.915 -10.996 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.760 10.423 -8.449 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -15.348 7.902 -9.009 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -15.514 9.002 -7.655 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -16.555 10.672 -8.979 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -16.024 9.941 -10.481 1.00 0.00 H new ATOM 618 N LEU A 40 -12.002 8.954 -7.545 1.00 0.00 N ATOM 619 CA LEU A 40 -10.970 8.107 -6.957 1.00 0.00 C ATOM 620 C LEU A 40 -11.567 6.804 -6.434 1.00 0.00 C ATOM 621 O LEU A 40 -12.786 6.638 -6.404 1.00 0.00 O ATOM 622 CB LEU A 40 -10.260 8.848 -5.822 1.00 0.00 C ATOM 623 CG LEU A 40 -9.656 10.206 -6.182 1.00 0.00 C ATOM 624 CD1 LEU A 40 -9.131 10.196 -7.609 1.00 0.00 C ATOM 625 CD2 LEU A 40 -10.685 11.312 -5.998 1.00 0.00 C ATOM 0 H LEU A 40 -12.000 9.917 -7.208 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.245 7.866 -7.735 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.971 8.993 -5.009 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.464 8.209 -5.439 1.00 0.00 H new ATOM 0 HG LEU A 40 -8.819 10.399 -5.511 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.705 11.171 -7.847 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -8.362 9.430 -7.708 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.949 9.980 -8.296 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -10.238 12.272 -6.259 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.542 11.123 -6.645 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -11.013 11.335 -4.959 1.00 0.00 H new ATOM 637 N GLU A 41 -10.700 5.885 -6.022 1.00 0.00 N ATOM 638 CA GLU A 41 -11.143 4.598 -5.499 1.00 0.00 C ATOM 639 C GLU A 41 -10.381 4.236 -4.227 1.00 0.00 C ATOM 640 O GLU A 41 -9.219 3.831 -4.280 1.00 0.00 O ATOM 641 CB GLU A 41 -10.952 3.503 -6.550 1.00 0.00 C ATOM 642 CG GLU A 41 -11.835 2.286 -6.328 1.00 0.00 C ATOM 643 CD GLU A 41 -11.523 1.156 -7.289 1.00 0.00 C ATOM 644 OE1 GLU A 41 -10.331 0.815 -7.438 1.00 0.00 O ATOM 645 OE2 GLU A 41 -12.472 0.612 -7.892 1.00 0.00 O ATOM 0 H GLU A 41 -9.688 6.007 -6.040 1.00 0.00 H new ATOM 0 HA GLU A 41 -12.203 4.678 -5.257 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -11.160 3.917 -7.536 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.908 3.189 -6.550 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.710 1.933 -5.305 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.880 2.575 -6.440 1.00 0.00 H new ATOM 652 N LEU A 42 -11.043 4.387 -3.085 1.00 0.00 N ATOM 653 CA LEU A 42 -10.429 4.077 -1.799 1.00 0.00 C ATOM 654 C LEU A 42 -9.470 2.897 -1.923 1.00 0.00 C ATOM 655 O LEU A 42 -9.881 1.738 -1.853 1.00 0.00 O ATOM 656 CB LEU A 42 -11.507 3.765 -0.759 1.00 0.00 C ATOM 657 CG LEU A 42 -11.059 3.800 0.703 1.00 0.00 C ATOM 658 CD1 LEU A 42 -10.653 5.209 1.104 1.00 0.00 C ATOM 659 CD2 LEU A 42 -12.165 3.283 1.611 1.00 0.00 C ATOM 0 H LEU A 42 -12.004 4.722 -3.024 1.00 0.00 H new ATOM 0 HA LEU A 42 -9.862 4.950 -1.476 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -12.323 4.477 -0.885 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -11.912 2.775 -0.970 1.00 0.00 H new ATOM 0 HG LEU A 42 -10.191 3.150 0.813 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -10.337 5.214 2.147 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -9.829 5.543 0.474 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -11.501 5.882 0.979 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -11.829 3.315 2.648 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -13.051 3.908 1.497 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -12.408 2.256 1.340 1.00 0.00 H new ATOM 671 N THR A 43 -8.188 3.199 -2.106 1.00 0.00 N ATOM 672 CA THR A 43 -7.171 2.165 -2.239 1.00 0.00 C ATOM 673 C THR A 43 -6.365 2.017 -0.953 1.00 0.00 C ATOM 674 O THR A 43 -6.012 3.008 -0.313 1.00 0.00 O ATOM 675 CB THR A 43 -6.208 2.470 -3.402 1.00 0.00 C ATOM 676 OG1 THR A 43 -6.890 2.328 -4.653 1.00 0.00 O ATOM 677 CG2 THR A 43 -5.004 1.540 -3.366 1.00 0.00 C ATOM 0 H THR A 43 -7.830 4.152 -2.165 1.00 0.00 H new ATOM 0 HA THR A 43 -7.695 1.232 -2.446 1.00 0.00 H new ATOM 0 HB THR A 43 -5.857 3.496 -3.295 1.00 0.00 H new ATOM 0 HG1 THR A 43 -7.734 2.825 -4.624 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.338 1.774 -4.197 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.470 1.672 -2.425 1.00 0.00 H new ATOM 0 HG23 THR A 43 -5.340 0.507 -3.451 1.00 0.00 H new ATOM 685 N ARG A 44 -6.078 0.775 -0.579 1.00 0.00 N ATOM 686 CA ARG A 44 -5.315 0.498 0.632 1.00 0.00 C ATOM 687 C ARG A 44 -3.839 0.831 0.432 1.00 0.00 C ATOM 688 O ARG A 44 -3.225 0.415 -0.551 1.00 0.00 O ATOM 689 CB ARG A 44 -5.467 -0.971 1.032 1.00 0.00 C ATOM 690 CG ARG A 44 -6.656 -1.234 1.942 1.00 0.00 C ATOM 691 CD ARG A 44 -6.509 -0.510 3.272 1.00 0.00 C ATOM 692 NE ARG A 44 -5.142 -0.573 3.782 1.00 0.00 N ATOM 693 CZ ARG A 44 -4.577 -1.687 4.233 1.00 0.00 C ATOM 694 NH1 ARG A 44 -5.257 -2.825 4.238 1.00 0.00 N ATOM 695 NH2 ARG A 44 -3.328 -1.663 4.681 1.00 0.00 N ATOM 0 H ARG A 44 -6.362 -0.056 -1.097 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.708 1.127 1.431 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.569 -1.576 0.131 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.557 -1.298 1.534 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -7.572 -0.909 1.449 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.751 -2.305 2.118 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.803 0.533 3.151 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.189 -0.951 4.001 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.591 0.285 3.792 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.217 -2.847 3.895 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -4.820 -3.679 4.585 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -2.802 -0.789 4.679 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -2.894 -2.519 5.027 1.00 0.00 H new ATOM 709 N VAL A 45 -3.275 1.584 1.371 1.00 0.00 N ATOM 710 CA VAL A 45 -1.872 1.973 1.299 1.00 0.00 C ATOM 711 C VAL A 45 -1.282 2.162 2.692 1.00 0.00 C ATOM 712 O VAL A 45 -1.918 2.740 3.572 1.00 0.00 O ATOM 713 CB VAL A 45 -1.691 3.275 0.496 1.00 0.00 C ATOM 714 CG1 VAL A 45 -0.224 3.676 0.452 1.00 0.00 C ATOM 715 CG2 VAL A 45 -2.251 3.116 -0.910 1.00 0.00 C ATOM 0 H VAL A 45 -3.769 1.937 2.191 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.345 1.165 0.791 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.245 4.069 0.996 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.116 4.598 -0.119 1.00 0.00 H new ATOM 0 HG12 VAL A 45 0.141 3.833 1.467 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.355 2.884 -0.023 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.115 4.045 -1.463 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.726 2.309 -1.421 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.314 2.880 -0.854 1.00 0.00 H new ATOM 725 N GLN A 46 -0.062 1.671 2.883 1.00 0.00 N ATOM 726 CA GLN A 46 0.615 1.786 4.170 1.00 0.00 C ATOM 727 C GLN A 46 0.958 3.240 4.476 1.00 0.00 C ATOM 728 O GLN A 46 0.679 3.738 5.567 1.00 0.00 O ATOM 729 CB GLN A 46 1.886 0.936 4.179 1.00 0.00 C ATOM 730 CG GLN A 46 2.762 1.165 5.400 1.00 0.00 C ATOM 731 CD GLN A 46 4.228 0.894 5.126 1.00 0.00 C ATOM 732 OE1 GLN A 46 4.663 0.873 3.974 1.00 0.00 O ATOM 733 NE2 GLN A 46 5.000 0.684 6.186 1.00 0.00 N ATOM 0 H GLN A 46 0.478 1.190 2.164 1.00 0.00 H new ATOM 0 HA GLN A 46 -0.062 1.422 4.943 1.00 0.00 H new ATOM 0 HB2 GLN A 46 1.609 -0.117 4.133 1.00 0.00 H new ATOM 0 HB3 GLN A 46 2.465 1.153 3.281 1.00 0.00 H new ATOM 0 HG2 GLN A 46 2.644 2.194 5.739 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.423 0.521 6.212 1.00 0.00 H new ATOM 0 HE21 GLN A 46 4.598 0.711 7.123 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.995 0.496 6.063 1.00 0.00 H new ATOM 742 N VAL A 47 1.566 3.916 3.507 1.00 0.00 N ATOM 743 CA VAL A 47 1.947 5.313 3.673 1.00 0.00 C ATOM 744 C VAL A 47 1.997 6.033 2.330 1.00 0.00 C ATOM 745 O VAL A 47 2.349 5.441 1.309 1.00 0.00 O ATOM 746 CB VAL A 47 3.318 5.443 4.363 1.00 0.00 C ATOM 747 CG1 VAL A 47 3.925 6.811 4.093 1.00 0.00 C ATOM 748 CG2 VAL A 47 3.187 5.195 5.858 1.00 0.00 C ATOM 0 H VAL A 47 1.805 3.519 2.599 1.00 0.00 H new ATOM 0 HA VAL A 47 1.186 5.775 4.302 1.00 0.00 H new ATOM 0 HB VAL A 47 3.986 4.688 3.949 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.893 6.884 4.589 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.056 6.945 3.019 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.262 7.586 4.477 1.00 0.00 H new ATOM 0 HG21 VAL A 47 4.165 5.291 6.330 1.00 0.00 H new ATOM 0 HG22 VAL A 47 2.503 5.926 6.289 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.799 4.191 6.028 1.00 0.00 H new ATOM 758 N TYR A 48 1.642 7.313 2.337 1.00 0.00 N ATOM 759 CA TYR A 48 1.643 8.114 1.119 1.00 0.00 C ATOM 760 C TYR A 48 1.650 9.604 1.447 1.00 0.00 C ATOM 761 O TYR A 48 1.741 9.996 2.610 1.00 0.00 O ATOM 762 CB TYR A 48 0.424 7.775 0.259 1.00 0.00 C ATOM 763 CG TYR A 48 -0.894 8.097 0.925 1.00 0.00 C ATOM 764 CD1 TYR A 48 -1.414 7.274 1.916 1.00 0.00 C ATOM 765 CD2 TYR A 48 -1.620 9.226 0.563 1.00 0.00 C ATOM 766 CE1 TYR A 48 -2.619 7.564 2.526 1.00 0.00 C ATOM 767 CE2 TYR A 48 -2.825 9.524 1.168 1.00 0.00 C ATOM 768 CZ TYR A 48 -3.321 8.691 2.149 1.00 0.00 C ATOM 769 OH TYR A 48 -4.521 8.984 2.755 1.00 0.00 O ATOM 0 H TYR A 48 1.350 7.818 3.173 1.00 0.00 H new ATOM 0 HA TYR A 48 2.549 7.879 0.561 1.00 0.00 H new ATOM 0 HB2 TYR A 48 0.490 8.322 -0.681 1.00 0.00 H new ATOM 0 HB3 TYR A 48 0.447 6.713 0.013 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -0.867 6.392 2.215 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.235 9.881 -0.204 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.010 6.912 3.294 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.376 10.405 0.874 1.00 0.00 H new ATOM 0 HH TYR A 48 -4.989 8.151 2.973 1.00 0.00 H new ATOM 779 N THR A 49 1.553 10.431 0.410 1.00 0.00 N ATOM 780 CA THR A 49 1.549 11.878 0.586 1.00 0.00 C ATOM 781 C THR A 49 0.341 12.511 -0.097 1.00 0.00 C ATOM 782 O THR A 49 0.291 12.611 -1.324 1.00 0.00 O ATOM 783 CB THR A 49 2.834 12.516 0.025 1.00 0.00 C ATOM 784 OG1 THR A 49 3.972 11.727 0.391 1.00 0.00 O ATOM 785 CG2 THR A 49 3.006 13.935 0.547 1.00 0.00 C ATOM 0 H THR A 49 1.476 10.123 -0.559 1.00 0.00 H new ATOM 0 HA THR A 49 1.497 12.066 1.658 1.00 0.00 H new ATOM 0 HB THR A 49 2.751 12.553 -1.061 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.785 12.138 0.029 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.920 14.365 0.137 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.152 14.540 0.243 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.069 13.917 1.635 1.00 0.00 H new ATOM 793 N CYS A 50 -0.629 12.938 0.704 1.00 0.00 N ATOM 794 CA CYS A 50 -1.837 13.562 0.177 1.00 0.00 C ATOM 795 C CYS A 50 -1.498 14.824 -0.611 1.00 0.00 C ATOM 796 O CYS A 50 -0.763 15.688 -0.132 1.00 0.00 O ATOM 797 CB CYS A 50 -2.799 13.902 1.317 1.00 0.00 C ATOM 798 SG CYS A 50 -4.382 14.616 0.765 1.00 0.00 S ATOM 0 H CYS A 50 -0.602 12.863 1.721 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.318 12.853 -0.496 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -3.001 12.997 1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.311 14.605 1.992 1.00 0.00 H new ATOM 0 HG CYS A 50 -5.361 13.853 1.153 1.00 0.00 H new ATOM 803 N ASP A 51 -2.039 14.923 -1.820 1.00 0.00 N ATOM 804 CA ASP A 51 -1.795 16.080 -2.674 1.00 0.00 C ATOM 805 C ASP A 51 -2.901 17.118 -2.511 1.00 0.00 C ATOM 806 O ASP A 51 -3.218 17.856 -3.445 1.00 0.00 O ATOM 807 CB ASP A 51 -1.696 15.648 -4.138 1.00 0.00 C ATOM 808 CG ASP A 51 -0.665 14.557 -4.351 1.00 0.00 C ATOM 809 OD1 ASP A 51 0.543 14.857 -4.256 1.00 0.00 O ATOM 810 OD2 ASP A 51 -1.066 13.404 -4.614 1.00 0.00 O ATOM 0 H ASP A 51 -2.649 14.216 -2.231 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.850 16.531 -2.372 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -2.670 15.294 -4.476 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -1.439 16.511 -4.752 1.00 0.00 H new ATOM 815 N LYS A 52 -3.487 17.169 -1.320 1.00 0.00 N ATOM 816 CA LYS A 52 -4.557 18.116 -1.033 1.00 0.00 C ATOM 817 C LYS A 52 -4.211 18.979 0.177 1.00 0.00 C ATOM 818 O LYS A 52 -4.098 20.201 0.069 1.00 0.00 O ATOM 819 CB LYS A 52 -5.871 17.372 -0.782 1.00 0.00 C ATOM 820 CG LYS A 52 -7.090 18.279 -0.765 1.00 0.00 C ATOM 821 CD LYS A 52 -8.201 17.702 0.096 1.00 0.00 C ATOM 822 CE LYS A 52 -9.264 18.745 0.406 1.00 0.00 C ATOM 823 NZ LYS A 52 -10.555 18.119 0.806 1.00 0.00 N ATOM 0 H LYS A 52 -3.238 16.565 -0.537 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.674 18.766 -1.900 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.003 16.614 -1.554 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.805 16.847 0.171 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.808 19.262 -0.387 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.453 18.421 -1.783 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.658 16.856 -0.417 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.781 17.321 1.027 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -8.912 19.395 1.207 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -9.422 19.375 -0.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -11.327 18.524 0.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -10.508 17.093 0.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -10.732 18.303 1.814 1.00 0.00 H new ATOM 837 N CYS A 53 -4.041 18.337 1.327 1.00 0.00 N ATOM 838 CA CYS A 53 -3.706 19.045 2.557 1.00 0.00 C ATOM 839 C CYS A 53 -2.218 18.915 2.871 1.00 0.00 C ATOM 840 O CYS A 53 -1.737 19.448 3.870 1.00 0.00 O ATOM 841 CB CYS A 53 -4.534 18.503 3.724 1.00 0.00 C ATOM 842 SG CYS A 53 -4.193 16.760 4.131 1.00 0.00 S ATOM 0 H CYS A 53 -4.130 17.326 1.433 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.939 20.100 2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.344 19.115 4.606 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.592 18.609 3.485 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.272 16.039 3.052 1.00 0.00 H new ATOM 847 N GLU A 54 -1.497 18.204 2.010 1.00 0.00 N ATOM 848 CA GLU A 54 -0.064 18.005 2.196 1.00 0.00 C ATOM 849 C GLU A 54 0.212 17.187 3.454 1.00 0.00 C ATOM 850 O GLU A 54 1.018 17.579 4.297 1.00 0.00 O ATOM 851 CB GLU A 54 0.654 19.353 2.283 1.00 0.00 C ATOM 852 CG GLU A 54 0.589 20.162 0.999 1.00 0.00 C ATOM 853 CD GLU A 54 1.332 21.479 1.100 1.00 0.00 C ATOM 854 OE1 GLU A 54 2.358 21.529 1.811 1.00 0.00 O ATOM 855 OE2 GLU A 54 0.888 22.461 0.468 1.00 0.00 O ATOM 0 H GLU A 54 -1.881 17.757 1.178 1.00 0.00 H new ATOM 0 HA GLU A 54 0.315 17.455 1.335 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.216 19.937 3.093 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.699 19.182 2.542 1.00 0.00 H new ATOM 0 HG2 GLU A 54 1.009 19.574 0.182 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.454 20.356 0.749 1.00 0.00 H new ATOM 862 N GLU A 55 -0.464 16.049 3.573 1.00 0.00 N ATOM 863 CA GLU A 55 -0.293 15.176 4.729 1.00 0.00 C ATOM 864 C GLU A 55 0.033 13.751 4.291 1.00 0.00 C ATOM 865 O GLU A 55 0.248 13.489 3.108 1.00 0.00 O ATOM 866 CB GLU A 55 -1.557 15.180 5.591 1.00 0.00 C ATOM 867 CG GLU A 55 -1.667 16.389 6.504 1.00 0.00 C ATOM 868 CD GLU A 55 -0.971 16.180 7.836 1.00 0.00 C ATOM 869 OE1 GLU A 55 -0.827 15.011 8.251 1.00 0.00 O ATOM 870 OE2 GLU A 55 -0.572 17.184 8.462 1.00 0.00 O ATOM 0 H GLU A 55 -1.135 15.710 2.884 1.00 0.00 H new ATOM 0 HA GLU A 55 0.541 15.556 5.319 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -2.431 15.146 4.940 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -1.576 14.274 6.197 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -1.236 17.257 6.005 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -2.719 16.613 6.679 1.00 0.00 H new ATOM 877 N GLU A 56 0.068 12.836 5.254 1.00 0.00 N ATOM 878 CA GLU A 56 0.369 11.438 4.968 1.00 0.00 C ATOM 879 C GLU A 56 -0.657 10.516 5.621 1.00 0.00 C ATOM 880 O GLU A 56 -0.791 10.485 6.844 1.00 0.00 O ATOM 881 CB GLU A 56 1.774 11.085 5.460 1.00 0.00 C ATOM 882 CG GLU A 56 2.009 9.591 5.612 1.00 0.00 C ATOM 883 CD GLU A 56 3.263 9.275 6.403 1.00 0.00 C ATOM 884 OE1 GLU A 56 4.342 9.782 6.030 1.00 0.00 O ATOM 885 OE2 GLU A 56 3.167 8.522 7.394 1.00 0.00 O ATOM 0 H GLU A 56 -0.108 13.037 6.238 1.00 0.00 H new ATOM 0 HA GLU A 56 0.324 11.297 3.888 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.507 11.490 4.762 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.946 11.571 6.420 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.149 9.140 6.107 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.083 9.136 4.624 1.00 0.00 H new ATOM 892 N GLY A 57 -1.379 9.765 4.795 1.00 0.00 N ATOM 893 CA GLY A 57 -2.384 8.853 5.310 1.00 0.00 C ATOM 894 C GLY A 57 -1.816 7.483 5.626 1.00 0.00 C ATOM 895 O GLY A 57 -0.616 7.250 5.478 1.00 0.00 O ATOM 0 H GLY A 57 -1.286 9.772 3.779 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.826 9.276 6.212 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.186 8.751 4.579 1.00 0.00 H new ATOM 899 N THR A 58 -2.680 6.573 6.066 1.00 0.00 N ATOM 900 CA THR A 58 -2.258 5.221 6.408 1.00 0.00 C ATOM 901 C THR A 58 -3.436 4.254 6.381 1.00 0.00 C ATOM 902 O THR A 58 -4.535 4.587 6.824 1.00 0.00 O ATOM 903 CB THR A 58 -1.601 5.172 7.800 1.00 0.00 C ATOM 904 OG1 THR A 58 -2.430 5.841 8.757 1.00 0.00 O ATOM 905 CG2 THR A 58 -0.225 5.821 7.772 1.00 0.00 C ATOM 0 H THR A 58 -3.677 6.749 6.194 1.00 0.00 H new ATOM 0 HA THR A 58 -1.526 4.920 5.658 1.00 0.00 H new ATOM 0 HB THR A 58 -1.487 4.127 8.087 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.006 5.804 9.640 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.220 5.775 8.766 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.413 5.291 7.064 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.320 6.863 7.466 1.00 0.00 H new ATOM 913 N ILE A 59 -3.199 3.055 5.858 1.00 0.00 N ATOM 914 CA ILE A 59 -4.241 2.039 5.775 1.00 0.00 C ATOM 915 C ILE A 59 -5.474 2.574 5.053 1.00 0.00 C ATOM 916 O ILE A 59 -6.586 2.088 5.260 1.00 0.00 O ATOM 917 CB ILE A 59 -4.654 1.541 7.173 1.00 0.00 C ATOM 918 CG1 ILE A 59 -3.415 1.216 8.009 1.00 0.00 C ATOM 919 CG2 ILE A 59 -5.555 0.321 7.055 1.00 0.00 C ATOM 920 CD1 ILE A 59 -2.505 0.192 7.368 1.00 0.00 C ATOM 0 H ILE A 59 -2.295 2.764 5.486 1.00 0.00 H new ATOM 0 HA ILE A 59 -3.825 1.205 5.210 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.210 2.332 7.675 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.852 2.133 8.181 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.731 0.848 8.985 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -5.839 -0.020 8.051 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -6.451 0.583 6.492 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -5.022 -0.476 6.537 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -1.648 0.011 8.016 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -3.052 -0.739 7.221 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -2.159 0.566 6.404 1.00 0.00 H new ATOM 932 N TRP A 60 -5.268 3.575 4.205 1.00 0.00 N ATOM 933 CA TRP A 60 -6.363 4.174 3.451 1.00 0.00 C ATOM 934 C TRP A 60 -5.854 5.293 2.548 1.00 0.00 C ATOM 935 O TRP A 60 -5.026 6.106 2.959 1.00 0.00 O ATOM 936 CB TRP A 60 -7.429 4.717 4.404 1.00 0.00 C ATOM 937 CG TRP A 60 -8.392 3.669 4.876 1.00 0.00 C ATOM 938 CD1 TRP A 60 -8.810 3.459 6.159 1.00 0.00 C ATOM 939 CD2 TRP A 60 -9.054 2.688 4.071 1.00 0.00 C ATOM 940 NE1 TRP A 60 -9.692 2.407 6.200 1.00 0.00 N ATOM 941 CE2 TRP A 60 -9.859 1.917 4.932 1.00 0.00 C ATOM 942 CE3 TRP A 60 -9.047 2.387 2.706 1.00 0.00 C ATOM 943 CZ2 TRP A 60 -10.647 0.866 4.471 1.00 0.00 C ATOM 944 CZ3 TRP A 60 -9.829 1.343 2.250 1.00 0.00 C ATOM 945 CH2 TRP A 60 -10.621 0.593 3.130 1.00 0.00 C ATOM 0 H TRP A 60 -4.354 3.989 4.022 1.00 0.00 H new ATOM 0 HA TRP A 60 -6.806 3.400 2.825 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -6.939 5.166 5.268 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -7.983 5.511 3.904 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -8.493 4.036 7.016 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -10.149 2.049 7.039 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -8.441 2.960 2.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -11.257 0.286 5.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -9.830 1.101 1.197 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -11.222 -0.216 2.743 1.00 0.00 H new ATOM 956 N SER A 61 -6.353 5.327 1.317 1.00 0.00 N ATOM 957 CA SER A 61 -5.946 6.345 0.355 1.00 0.00 C ATOM 958 C SER A 61 -6.712 6.192 -0.955 1.00 0.00 C ATOM 959 O SER A 61 -6.586 5.180 -1.646 1.00 0.00 O ATOM 960 CB SER A 61 -4.441 6.255 0.093 1.00 0.00 C ATOM 961 OG SER A 61 -4.059 4.932 -0.241 1.00 0.00 O ATOM 0 H SER A 61 -7.040 4.662 0.962 1.00 0.00 H new ATOM 0 HA SER A 61 -6.177 7.323 0.778 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.169 6.931 -0.718 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.895 6.582 0.978 1.00 0.00 H new ATOM 0 HG SER A 61 -4.860 4.387 -0.385 1.00 0.00 H new ATOM 967 N TYR A 62 -7.506 7.202 -1.290 1.00 0.00 N ATOM 968 CA TYR A 62 -8.295 7.181 -2.516 1.00 0.00 C ATOM 969 C TYR A 62 -7.407 7.392 -3.739 1.00 0.00 C ATOM 970 O TYR A 62 -7.059 8.523 -4.080 1.00 0.00 O ATOM 971 CB TYR A 62 -9.381 8.257 -2.468 1.00 0.00 C ATOM 972 CG TYR A 62 -10.609 7.842 -1.691 1.00 0.00 C ATOM 973 CD1 TYR A 62 -11.594 7.056 -2.276 1.00 0.00 C ATOM 974 CD2 TYR A 62 -10.785 8.236 -0.370 1.00 0.00 C ATOM 975 CE1 TYR A 62 -12.719 6.676 -1.570 1.00 0.00 C ATOM 976 CE2 TYR A 62 -11.906 7.860 0.345 1.00 0.00 C ATOM 977 CZ TYR A 62 -12.870 7.080 -0.260 1.00 0.00 C ATOM 978 OH TYR A 62 -13.988 6.702 0.448 1.00 0.00 O ATOM 0 H TYR A 62 -7.621 8.046 -0.729 1.00 0.00 H new ATOM 0 HA TYR A 62 -8.767 6.202 -2.597 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -8.966 9.160 -2.021 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -9.674 8.511 -3.487 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -11.478 6.736 -3.301 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -10.032 8.847 0.106 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -13.476 6.066 -2.041 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -12.027 8.175 1.371 1.00 0.00 H new ATOM 0 HH TYR A 62 -14.370 5.892 0.049 1.00 0.00 H new ATOM 988 N HIS A 63 -7.045 6.295 -4.396 1.00 0.00 N ATOM 989 CA HIS A 63 -6.199 6.359 -5.583 1.00 0.00 C ATOM 990 C HIS A 63 -6.990 5.992 -6.834 1.00 0.00 C ATOM 991 O HIS A 63 -8.022 5.324 -6.756 1.00 0.00 O ATOM 992 CB HIS A 63 -5.000 5.422 -5.431 1.00 0.00 C ATOM 993 CG HIS A 63 -4.462 4.922 -6.736 1.00 0.00 C ATOM 994 ND1 HIS A 63 -3.150 5.095 -7.125 1.00 0.00 N ATOM 995 CD2 HIS A 63 -5.065 4.248 -7.742 1.00 0.00 C ATOM 996 CE1 HIS A 63 -2.971 4.551 -8.316 1.00 0.00 C ATOM 997 NE2 HIS A 63 -4.118 4.030 -8.712 1.00 0.00 N ATOM 0 H HIS A 63 -7.324 5.351 -4.127 1.00 0.00 H new ATOM 0 HA HIS A 63 -5.840 7.383 -5.689 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -4.207 5.944 -4.896 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -5.291 4.570 -4.817 1.00 0.00 H new ATOM 0 HD1 HIS A 63 -2.430 5.569 -6.579 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -6.099 3.939 -7.776 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -2.045 4.535 -8.871 1.00 0.00 H new ATOM 1005 N CYS A 64 -6.501 6.433 -7.988 1.00 0.00 N ATOM 1006 CA CYS A 64 -7.163 6.153 -9.257 1.00 0.00 C ATOM 1007 C CYS A 64 -6.248 5.356 -10.183 1.00 0.00 C ATOM 1008 O CYS A 64 -5.204 5.847 -10.613 1.00 0.00 O ATOM 1009 CB CYS A 64 -7.583 7.458 -9.936 1.00 0.00 C ATOM 1010 SG CYS A 64 -8.370 7.229 -11.563 1.00 0.00 S ATOM 0 H CYS A 64 -5.648 6.986 -8.071 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.052 5.556 -9.051 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.274 7.990 -9.282 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -6.705 8.092 -10.055 1.00 0.00 H new ATOM 0 HG CYS A 64 -7.913 8.118 -12.395 1.00 0.00 H new ATOM 1015 N ASP A 65 -6.647 4.126 -10.485 1.00 0.00 N ATOM 1016 CA ASP A 65 -5.865 3.261 -11.361 1.00 0.00 C ATOM 1017 C ASP A 65 -5.839 3.810 -12.784 1.00 0.00 C ATOM 1018 O ASP A 65 -5.304 3.177 -13.693 1.00 0.00 O ATOM 1019 CB ASP A 65 -6.439 1.844 -11.358 1.00 0.00 C ATOM 1020 CG ASP A 65 -7.950 1.830 -11.478 1.00 0.00 C ATOM 1021 OD1 ASP A 65 -8.508 2.786 -12.057 1.00 0.00 O ATOM 1022 OD2 ASP A 65 -8.575 0.864 -10.994 1.00 0.00 O ATOM 0 H ASP A 65 -7.508 3.705 -10.136 1.00 0.00 H new ATOM 0 HA ASP A 65 -4.843 3.231 -10.984 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -6.007 1.279 -12.184 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -6.146 1.339 -10.438 1.00 0.00 H new ATOM 1027 N GLU A 66 -6.421 4.991 -12.969 1.00 0.00 N ATOM 1028 CA GLU A 66 -6.466 5.623 -14.282 1.00 0.00 C ATOM 1029 C GLU A 66 -5.605 6.883 -14.308 1.00 0.00 C ATOM 1030 O GLU A 66 -5.100 7.282 -15.358 1.00 0.00 O ATOM 1031 CB GLU A 66 -7.908 5.969 -14.657 1.00 0.00 C ATOM 1032 CG GLU A 66 -8.147 6.038 -16.156 1.00 0.00 C ATOM 1033 CD GLU A 66 -9.603 5.830 -16.525 1.00 0.00 C ATOM 1034 OE1 GLU A 66 -10.479 6.304 -15.772 1.00 0.00 O ATOM 1035 OE2 GLU A 66 -9.866 5.193 -17.566 1.00 0.00 O ATOM 0 H GLU A 66 -6.868 5.529 -12.226 1.00 0.00 H new ATOM 0 HA GLU A 66 -6.069 4.917 -15.011 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -8.576 5.224 -14.225 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -8.170 6.928 -14.211 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.817 7.008 -16.528 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -7.539 5.282 -16.652 1.00 0.00 H new ATOM 1042 N CYS A 67 -5.443 7.506 -13.146 1.00 0.00 N ATOM 1043 CA CYS A 67 -4.645 8.721 -13.034 1.00 0.00 C ATOM 1044 C CYS A 67 -3.652 8.616 -11.880 1.00 0.00 C ATOM 1045 O CYS A 67 -3.135 9.624 -11.398 1.00 0.00 O ATOM 1046 CB CYS A 67 -5.554 9.936 -12.830 1.00 0.00 C ATOM 1047 SG CYS A 67 -6.950 10.024 -13.997 1.00 0.00 S ATOM 0 H CYS A 67 -5.854 7.189 -12.268 1.00 0.00 H new ATOM 0 HA CYS A 67 -4.086 8.845 -13.961 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -5.945 9.917 -11.813 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.957 10.843 -12.925 1.00 0.00 H new ATOM 0 HG CYS A 67 -7.535 11.180 -13.887 1.00 0.00 H new ATOM 1052 N ASP A 68 -3.390 7.389 -11.443 1.00 0.00 N ATOM 1053 CA ASP A 68 -2.458 7.151 -10.347 1.00 0.00 C ATOM 1054 C ASP A 68 -2.524 8.279 -9.323 1.00 0.00 C ATOM 1055 O ASP A 68 -1.509 8.897 -8.999 1.00 0.00 O ATOM 1056 CB ASP A 68 -1.032 7.013 -10.883 1.00 0.00 C ATOM 1057 CG ASP A 68 -0.888 5.862 -11.858 1.00 0.00 C ATOM 1058 OD1 ASP A 68 -1.350 5.999 -13.010 1.00 0.00 O ATOM 1059 OD2 ASP A 68 -0.315 4.822 -11.469 1.00 0.00 O ATOM 0 H ASP A 68 -3.810 6.544 -11.831 1.00 0.00 H new ATOM 0 HA ASP A 68 -2.744 6.221 -9.855 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -0.741 7.941 -11.375 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -0.346 6.866 -10.049 1.00 0.00 H new ATOM 1064 N PHE A 69 -3.724 8.544 -8.817 1.00 0.00 N ATOM 1065 CA PHE A 69 -3.922 9.600 -7.832 1.00 0.00 C ATOM 1066 C PHE A 69 -3.862 9.039 -6.414 1.00 0.00 C ATOM 1067 O PHE A 69 -3.811 7.824 -6.217 1.00 0.00 O ATOM 1068 CB PHE A 69 -5.266 10.295 -8.061 1.00 0.00 C ATOM 1069 CG PHE A 69 -5.271 11.740 -7.650 1.00 0.00 C ATOM 1070 CD1 PHE A 69 -4.323 12.619 -8.148 1.00 0.00 C ATOM 1071 CD2 PHE A 69 -6.225 12.219 -6.767 1.00 0.00 C ATOM 1072 CE1 PHE A 69 -4.325 13.948 -7.771 1.00 0.00 C ATOM 1073 CE2 PHE A 69 -6.233 13.548 -6.386 1.00 0.00 C ATOM 1074 CZ PHE A 69 -5.282 14.414 -6.890 1.00 0.00 C ATOM 0 H PHE A 69 -4.574 8.042 -9.073 1.00 0.00 H new ATOM 0 HA PHE A 69 -3.120 10.328 -7.950 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -5.527 10.225 -9.117 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -6.040 9.765 -7.506 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -3.574 12.261 -8.839 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -6.971 11.546 -6.371 1.00 0.00 H new ATOM 0 HE1 PHE A 69 -3.579 14.622 -8.165 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -6.981 13.908 -5.696 1.00 0.00 H new ATOM 0 HZ PHE A 69 -5.287 15.453 -6.596 1.00 0.00 H new ATOM 1084 N ASP A 70 -3.868 9.931 -5.430 1.00 0.00 N ATOM 1085 CA ASP A 70 -3.815 9.526 -4.030 1.00 0.00 C ATOM 1086 C ASP A 70 -4.326 10.641 -3.122 1.00 0.00 C ATOM 1087 O ASP A 70 -3.792 11.751 -3.123 1.00 0.00 O ATOM 1088 CB ASP A 70 -2.385 9.149 -3.640 1.00 0.00 C ATOM 1089 CG ASP A 70 -1.766 8.155 -4.602 1.00 0.00 C ATOM 1090 OD1 ASP A 70 -2.128 6.961 -4.538 1.00 0.00 O ATOM 1091 OD2 ASP A 70 -0.920 8.571 -5.421 1.00 0.00 O ATOM 0 H ASP A 70 -3.909 10.940 -5.576 1.00 0.00 H new ATOM 0 HA ASP A 70 -4.459 8.656 -3.904 1.00 0.00 H new ATOM 0 HB2 ASP A 70 -1.771 10.049 -3.607 1.00 0.00 H new ATOM 0 HB3 ASP A 70 -2.385 8.726 -2.635 1.00 0.00 H new ATOM 1096 N LEU A 71 -5.364 10.339 -2.350 1.00 0.00 N ATOM 1097 CA LEU A 71 -5.948 11.316 -1.438 1.00 0.00 C ATOM 1098 C LEU A 71 -6.216 10.692 -0.071 1.00 0.00 C ATOM 1099 O LEU A 71 -5.985 9.500 0.135 1.00 0.00 O ATOM 1100 CB LEU A 71 -7.248 11.873 -2.020 1.00 0.00 C ATOM 1101 CG LEU A 71 -7.107 13.097 -2.926 1.00 0.00 C ATOM 1102 CD1 LEU A 71 -8.432 13.416 -3.602 1.00 0.00 C ATOM 1103 CD2 LEU A 71 -6.610 14.295 -2.130 1.00 0.00 C ATOM 0 H LEU A 71 -5.818 9.426 -2.337 1.00 0.00 H new ATOM 0 HA LEU A 71 -5.235 12.131 -1.312 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -7.738 11.081 -2.586 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -7.911 12.131 -1.194 1.00 0.00 H new ATOM 0 HG LEU A 71 -6.373 12.870 -3.700 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -8.313 14.290 -4.243 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -8.747 12.564 -4.205 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -9.187 13.623 -2.843 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -6.516 15.157 -2.791 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -7.320 14.523 -1.335 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -5.638 14.064 -1.694 1.00 0.00 H new ATOM 1115 N HIS A 72 -6.707 11.506 0.859 1.00 0.00 N ATOM 1116 CA HIS A 72 -7.009 11.033 2.205 1.00 0.00 C ATOM 1117 C HIS A 72 -8.460 10.573 2.306 1.00 0.00 C ATOM 1118 O HIS A 72 -9.334 11.083 1.605 1.00 0.00 O ATOM 1119 CB HIS A 72 -6.740 12.137 3.228 1.00 0.00 C ATOM 1120 CG HIS A 72 -5.363 12.086 3.816 1.00 0.00 C ATOM 1121 ND1 HIS A 72 -4.423 13.075 3.616 1.00 0.00 N ATOM 1122 CD2 HIS A 72 -4.770 11.159 4.603 1.00 0.00 C ATOM 1123 CE1 HIS A 72 -3.311 12.757 4.253 1.00 0.00 C ATOM 1124 NE2 HIS A 72 -3.495 11.599 4.861 1.00 0.00 N ATOM 0 H HIS A 72 -6.904 12.495 0.705 1.00 0.00 H new ATOM 0 HA HIS A 72 -6.361 10.183 2.419 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -6.887 13.106 2.752 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -7.472 12.063 4.032 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -4.565 13.920 3.063 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.216 10.243 4.962 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -2.405 13.344 4.273 1.00 0.00 H new ATOM 1132 N ALA A 73 -8.709 9.605 3.182 1.00 0.00 N ATOM 1133 CA ALA A 73 -10.054 9.077 3.375 1.00 0.00 C ATOM 1134 C ALA A 73 -11.033 10.187 3.739 1.00 0.00 C ATOM 1135 O ALA A 73 -12.194 10.165 3.329 1.00 0.00 O ATOM 1136 CB ALA A 73 -10.049 8.001 4.452 1.00 0.00 C ATOM 0 H ALA A 73 -7.997 9.171 3.769 1.00 0.00 H new ATOM 0 HA ALA A 73 -10.382 8.634 2.435 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -11.060 7.615 4.586 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -9.388 7.188 4.151 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -9.696 8.428 5.391 1.00 0.00 H new ATOM 1142 N LYS A 74 -10.559 11.158 4.512 1.00 0.00 N ATOM 1143 CA LYS A 74 -11.391 12.279 4.931 1.00 0.00 C ATOM 1144 C LYS A 74 -11.406 13.374 3.869 1.00 0.00 C ATOM 1145 O LYS A 74 -12.457 13.931 3.552 1.00 0.00 O ATOM 1146 CB LYS A 74 -10.885 12.849 6.258 1.00 0.00 C ATOM 1147 CG LYS A 74 -9.486 13.435 6.174 1.00 0.00 C ATOM 1148 CD LYS A 74 -9.034 13.993 7.513 1.00 0.00 C ATOM 1149 CE LYS A 74 -9.679 15.340 7.803 1.00 0.00 C ATOM 1150 NZ LYS A 74 -9.872 15.560 9.263 1.00 0.00 N ATOM 0 H LYS A 74 -9.601 11.191 4.861 1.00 0.00 H new ATOM 0 HA LYS A 74 -12.409 11.912 5.064 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -11.574 13.622 6.598 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -10.895 12.060 7.010 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -8.787 12.666 5.845 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -9.466 14.226 5.424 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -9.287 13.289 8.306 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -7.949 14.100 7.516 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -9.056 16.136 7.395 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -10.642 15.398 7.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -10.314 16.488 9.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -10.487 14.815 9.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -8.950 15.530 9.743 1.00 0.00 H new ATOM 1164 N CYS A 75 -10.234 13.675 3.320 1.00 0.00 N ATOM 1165 CA CYS A 75 -10.112 14.702 2.292 1.00 0.00 C ATOM 1166 C CYS A 75 -11.003 14.382 1.095 1.00 0.00 C ATOM 1167 O CYS A 75 -11.790 15.218 0.653 1.00 0.00 O ATOM 1168 CB CYS A 75 -8.656 14.829 1.839 1.00 0.00 C ATOM 1169 SG CYS A 75 -7.547 15.547 3.093 1.00 0.00 S ATOM 0 H CYS A 75 -9.355 13.222 3.570 1.00 0.00 H new ATOM 0 HA CYS A 75 -10.436 15.650 2.720 1.00 0.00 H new ATOM 0 HB2 CYS A 75 -8.285 13.842 1.564 1.00 0.00 H new ATOM 0 HB3 CYS A 75 -8.619 15.445 0.941 1.00 0.00 H new ATOM 0 HG CYS A 75 -6.313 15.418 2.705 1.00 0.00 H new ATOM 1174 N ALA A 76 -10.872 13.165 0.576 1.00 0.00 N ATOM 1175 CA ALA A 76 -11.666 12.734 -0.568 1.00 0.00 C ATOM 1176 C ALA A 76 -13.156 12.912 -0.300 1.00 0.00 C ATOM 1177 O ALA A 76 -13.873 13.515 -1.100 1.00 0.00 O ATOM 1178 CB ALA A 76 -11.358 11.282 -0.906 1.00 0.00 C ATOM 0 H ALA A 76 -10.224 12.461 0.929 1.00 0.00 H new ATOM 0 HA ALA A 76 -11.400 13.359 -1.421 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -11.958 10.973 -1.762 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -10.300 11.181 -1.149 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -11.595 10.651 -0.050 1.00 0.00 H new ATOM 1184 N LEU A 77 -13.617 12.384 0.828 1.00 0.00 N ATOM 1185 CA LEU A 77 -15.024 12.484 1.201 1.00 0.00 C ATOM 1186 C LEU A 77 -15.372 13.904 1.638 1.00 0.00 C ATOM 1187 O LEU A 77 -16.118 14.607 0.959 1.00 0.00 O ATOM 1188 CB LEU A 77 -15.345 11.500 2.327 1.00 0.00 C ATOM 1189 CG LEU A 77 -14.974 10.039 2.067 1.00 0.00 C ATOM 1190 CD1 LEU A 77 -15.429 9.159 3.221 1.00 0.00 C ATOM 1191 CD2 LEU A 77 -15.580 9.560 0.757 1.00 0.00 C ATOM 0 H LEU A 77 -13.037 11.882 1.501 1.00 0.00 H new ATOM 0 HA LEU A 77 -15.624 12.235 0.326 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -14.830 11.830 3.229 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -16.414 11.551 2.534 1.00 0.00 H new ATOM 0 HG LEU A 77 -13.889 9.968 1.989 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -15.156 8.123 3.018 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -14.946 9.488 4.141 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -16.511 9.234 3.332 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -15.306 8.519 0.588 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -16.666 9.646 0.805 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -15.204 10.172 -0.063 1.00 0.00 H new