USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 413 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 25 GLN : amide:sc= -2.6! C(o=-5!,f=-5!) USER MOD Set 1.2: A 68 GLN : amide:sc= -2.43! C(o=-5!,f=-8.8!) USER MOD Set 2.1: A 30 SER OG : rot 108:sc= 0.464 USER MOD Set 2.2: A 72 THR OG1 : rot 80:sc= -0.331! USER MOD Single : A 18 TYR OH : rot 180:sc= -2.28! USER MOD Single : A 19 GLN : amide:sc= -16.6! C(o=-17!,f=-21!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -118:sc= 0.463 USER MOD Single : A 47 THR OG1 : rot 170:sc= 0.58 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 CYS SG : rot 180:sc= -0.482 USER MOD Single : A 57 LYS NZ :NH3+ 155:sc= -0.0208 (180deg=-0.775) USER MOD Single : A 58 SER OG : rot 161:sc= -2.81! USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 142:sc= -0.112 (180deg=-0.953) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 GLN : amide:sc= -2.06 X(o=-2.1,f=-2) USER MOD ----------------------------------------------------------------- ATOM 239 N TYR A 18 -0.462 -9.406 1.630 1.00 0.00 N ATOM 240 CA TYR A 18 0.052 -8.292 2.481 1.00 0.00 C ATOM 241 C TYR A 18 1.548 -8.109 2.220 1.00 0.00 C ATOM 242 O TYR A 18 2.326 -9.036 2.316 1.00 0.00 O ATOM 243 CB TYR A 18 -0.214 -8.698 3.927 1.00 0.00 C ATOM 244 CG TYR A 18 -1.564 -8.163 4.379 1.00 0.00 C ATOM 245 CD1 TYR A 18 -2.414 -7.506 3.473 1.00 0.00 C ATOM 246 CD2 TYR A 18 -1.959 -8.320 5.714 1.00 0.00 C ATOM 247 CE1 TYR A 18 -3.651 -7.014 3.900 1.00 0.00 C ATOM 248 CE2 TYR A 18 -3.200 -7.826 6.140 1.00 0.00 C ATOM 249 CZ TYR A 18 -4.044 -7.173 5.233 1.00 0.00 C ATOM 250 OH TYR A 18 -5.266 -6.687 5.656 1.00 0.00 O ATOM 0 HA TYR A 18 -0.436 -7.343 2.260 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.196 -9.784 4.017 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.574 -8.311 4.573 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.111 -7.381 2.444 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.308 -8.821 6.415 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.303 -6.511 3.201 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.505 -7.949 7.169 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.383 -6.882 6.609 1.00 0.00 H new ATOM 260 N GLN A 19 1.946 -6.920 1.871 1.00 0.00 N ATOM 261 CA GLN A 19 3.383 -6.665 1.577 1.00 0.00 C ATOM 262 C GLN A 19 4.262 -7.146 2.733 1.00 0.00 C ATOM 263 O GLN A 19 4.041 -6.814 3.880 1.00 0.00 O ATOM 264 CB GLN A 19 3.486 -5.144 1.394 1.00 0.00 C ATOM 265 CG GLN A 19 4.865 -4.648 1.825 1.00 0.00 C ATOM 266 CD GLN A 19 5.852 -4.823 0.671 1.00 0.00 C ATOM 267 OE1 GLN A 19 6.576 -3.909 0.333 1.00 0.00 O ATOM 268 NE2 GLN A 19 5.918 -5.968 0.053 1.00 0.00 N ATOM 0 H GLN A 19 1.335 -6.109 1.776 1.00 0.00 H new ATOM 0 HA GLN A 19 3.726 -7.201 0.692 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.309 -4.884 0.350 1.00 0.00 H new ATOM 0 HB3 GLN A 19 2.714 -4.647 1.982 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.811 -3.599 2.116 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.207 -5.204 2.698 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.310 -6.736 0.337 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.578 -6.096 -0.714 1.00 0.00 H new ATOM 277 N LYS A 20 5.272 -7.913 2.429 1.00 0.00 N ATOM 278 CA LYS A 20 6.186 -8.408 3.496 1.00 0.00 C ATOM 279 C LYS A 20 7.424 -7.513 3.554 1.00 0.00 C ATOM 280 O LYS A 20 7.918 -7.179 4.613 1.00 0.00 O ATOM 281 CB LYS A 20 6.565 -9.828 3.069 1.00 0.00 C ATOM 282 CG LYS A 20 5.994 -10.831 4.071 1.00 0.00 C ATOM 283 CD LYS A 20 7.115 -11.737 4.583 1.00 0.00 C ATOM 284 CE LYS A 20 6.641 -12.480 5.834 1.00 0.00 C ATOM 285 NZ LYS A 20 5.981 -13.717 5.325 1.00 0.00 N ATOM 0 H LYS A 20 5.504 -8.219 1.484 1.00 0.00 H new ATOM 0 HA LYS A 20 5.728 -8.398 4.485 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.178 -10.035 2.071 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.649 -9.926 3.017 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.529 -10.304 4.904 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.215 -11.430 3.598 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.402 -12.450 3.810 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.000 -11.144 4.813 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.478 -12.721 6.490 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.946 -11.872 6.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.630 -14.278 6.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.184 -13.457 4.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.668 -14.279 4.783 1.00 0.00 H new ATOM 299 N ARG A 21 7.916 -7.111 2.415 1.00 0.00 N ATOM 300 CA ARG A 21 9.111 -6.222 2.380 1.00 0.00 C ATOM 301 C ARG A 21 8.683 -4.774 2.589 1.00 0.00 C ATOM 302 O ARG A 21 7.534 -4.429 2.409 1.00 0.00 O ATOM 303 CB ARG A 21 9.702 -6.409 0.982 1.00 0.00 C ATOM 304 CG ARG A 21 11.155 -6.875 1.099 1.00 0.00 C ATOM 305 CD ARG A 21 11.440 -7.931 0.030 1.00 0.00 C ATOM 306 NE ARG A 21 12.646 -7.434 -0.688 1.00 0.00 N ATOM 307 CZ ARG A 21 12.611 -7.266 -1.982 1.00 0.00 C ATOM 308 NH1 ARG A 21 11.869 -8.045 -2.721 1.00 0.00 N ATOM 309 NH2 ARG A 21 13.317 -6.319 -2.537 1.00 0.00 N ATOM 0 H ARG A 21 7.539 -7.362 1.501 1.00 0.00 H new ATOM 0 HA ARG A 21 9.833 -6.461 3.161 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.118 -7.141 0.424 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.653 -5.472 0.427 1.00 0.00 H new ATOM 0 HG2 ARG A 21 11.830 -6.028 0.978 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.337 -7.288 2.091 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.622 -8.908 0.478 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.595 -8.044 -0.649 1.00 0.00 H new ATOM 0 HE ARG A 21 13.499 -7.225 -0.169 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.317 -8.785 -2.287 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.841 -7.914 -3.732 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.896 -5.710 -1.960 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.289 -6.188 -3.548 1.00 0.00 H new ATOM 323 N PRO A 22 9.631 -3.976 2.964 1.00 0.00 N ATOM 324 CA PRO A 22 9.365 -2.540 3.201 1.00 0.00 C ATOM 325 C PRO A 22 9.058 -1.822 1.891 1.00 0.00 C ATOM 326 O PRO A 22 9.680 -2.053 0.873 1.00 0.00 O ATOM 327 CB PRO A 22 10.656 -2.034 3.822 1.00 0.00 C ATOM 328 CG PRO A 22 11.706 -2.999 3.368 1.00 0.00 C ATOM 329 CD PRO A 22 11.030 -4.329 3.201 1.00 0.00 C ATOM 0 HA PRO A 22 8.499 -2.366 3.839 1.00 0.00 H new ATOM 0 HB2 PRO A 22 10.882 -1.020 3.492 1.00 0.00 H new ATOM 0 HB3 PRO A 22 10.587 -2.008 4.910 1.00 0.00 H new ATOM 0 HG2 PRO A 22 12.152 -2.671 2.429 1.00 0.00 H new ATOM 0 HG3 PRO A 22 12.513 -3.064 4.098 1.00 0.00 H new ATOM 0 HD2 PRO A 22 11.449 -4.890 2.366 1.00 0.00 H new ATOM 0 HD3 PRO A 22 11.142 -4.950 4.090 1.00 0.00 H new ATOM 337 N LEU A 23 8.088 -0.960 1.918 1.00 0.00 N ATOM 338 CA LEU A 23 7.703 -0.219 0.688 1.00 0.00 C ATOM 339 C LEU A 23 7.598 1.282 0.963 1.00 0.00 C ATOM 340 O LEU A 23 6.940 1.702 1.893 1.00 0.00 O ATOM 341 CB LEU A 23 6.344 -0.789 0.310 1.00 0.00 C ATOM 342 CG LEU A 23 6.502 -1.644 -0.937 1.00 0.00 C ATOM 343 CD1 LEU A 23 5.205 -2.414 -1.203 1.00 0.00 C ATOM 344 CD2 LEU A 23 6.815 -0.739 -2.130 1.00 0.00 C ATOM 0 H LEU A 23 7.539 -0.733 2.747 1.00 0.00 H new ATOM 0 HA LEU A 23 8.440 -0.332 -0.107 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.944 -1.386 1.129 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.634 0.017 0.127 1.00 0.00 H new ATOM 0 HG LEU A 23 7.316 -2.354 -0.792 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.322 -3.026 -2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.982 -3.056 -0.351 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.387 -1.709 -1.350 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.929 -1.347 -3.028 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.999 -0.030 -2.273 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.740 -0.194 -1.941 1.00 0.00 H new ATOM 356 N PRO A 24 8.254 2.038 0.126 1.00 0.00 N ATOM 357 CA PRO A 24 8.238 3.513 0.257 1.00 0.00 C ATOM 358 C PRO A 24 6.895 4.074 -0.216 1.00 0.00 C ATOM 359 O PRO A 24 5.998 3.340 -0.582 1.00 0.00 O ATOM 360 CB PRO A 24 9.367 3.967 -0.664 1.00 0.00 C ATOM 361 CG PRO A 24 9.510 2.870 -1.672 1.00 0.00 C ATOM 362 CD PRO A 24 9.064 1.592 -1.010 1.00 0.00 C ATOM 0 HA PRO A 24 8.368 3.854 1.284 1.00 0.00 H new ATOM 0 HB2 PRO A 24 9.127 4.916 -1.144 1.00 0.00 H new ATOM 0 HB3 PRO A 24 10.293 4.116 -0.109 1.00 0.00 H new ATOM 0 HG2 PRO A 24 8.904 3.077 -2.554 1.00 0.00 H new ATOM 0 HG3 PRO A 24 10.544 2.789 -2.007 1.00 0.00 H new ATOM 0 HD2 PRO A 24 8.484 0.971 -1.693 1.00 0.00 H new ATOM 0 HD3 PRO A 24 9.915 0.995 -0.682 1.00 0.00 H new ATOM 370 N GLN A 25 6.753 5.368 -0.211 1.00 0.00 N ATOM 371 CA GLN A 25 5.476 5.988 -0.655 1.00 0.00 C ATOM 372 C GLN A 25 5.721 6.925 -1.838 1.00 0.00 C ATOM 373 O GLN A 25 4.970 6.948 -2.791 1.00 0.00 O ATOM 374 CB GLN A 25 4.981 6.773 0.557 1.00 0.00 C ATOM 375 CG GLN A 25 3.645 7.439 0.226 1.00 0.00 C ATOM 376 CD GLN A 25 3.874 8.921 -0.076 1.00 0.00 C ATOM 377 OE1 GLN A 25 4.295 9.670 0.784 1.00 0.00 O ATOM 378 NE2 GLN A 25 3.614 9.379 -1.270 1.00 0.00 N ATOM 0 H GLN A 25 7.473 6.028 0.084 1.00 0.00 H new ATOM 0 HA GLN A 25 4.750 5.246 -0.988 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.865 6.107 1.412 1.00 0.00 H new ATOM 0 HB3 GLN A 25 5.715 7.528 0.839 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.185 6.949 -0.632 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.955 7.330 1.063 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.261 8.751 -1.992 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.764 10.365 -1.482 1.00 0.00 H new ATOM 387 N VAL A 26 6.768 7.699 -1.782 1.00 0.00 N ATOM 388 CA VAL A 26 7.060 8.633 -2.899 1.00 0.00 C ATOM 389 C VAL A 26 7.125 7.869 -4.224 1.00 0.00 C ATOM 390 O VAL A 26 7.043 8.446 -5.290 1.00 0.00 O ATOM 391 CB VAL A 26 8.418 9.245 -2.567 1.00 0.00 C ATOM 392 CG1 VAL A 26 8.543 10.575 -3.289 1.00 0.00 C ATOM 393 CG2 VAL A 26 8.539 9.483 -1.058 1.00 0.00 C ATOM 0 H VAL A 26 7.434 7.724 -1.009 1.00 0.00 H new ATOM 0 HA VAL A 26 6.289 9.395 -3.008 1.00 0.00 H new ATOM 0 HB VAL A 26 9.207 8.563 -2.883 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.510 11.024 -3.060 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.463 10.414 -4.364 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.746 11.243 -2.962 1.00 0.00 H new ATOM 0 HG21 VAL A 26 9.513 9.920 -0.835 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.753 10.164 -0.733 1.00 0.00 H new ATOM 0 HG23 VAL A 26 8.438 8.534 -0.531 1.00 0.00 H new ATOM 403 N LEU A 27 7.271 6.574 -4.165 1.00 0.00 N ATOM 404 CA LEU A 27 7.341 5.773 -5.420 1.00 0.00 C ATOM 405 C LEU A 27 5.936 5.352 -5.859 1.00 0.00 C ATOM 406 O LEU A 27 5.680 5.127 -7.025 1.00 0.00 O ATOM 407 CB LEU A 27 8.181 4.547 -5.061 1.00 0.00 C ATOM 408 CG LEU A 27 8.352 3.664 -6.298 1.00 0.00 C ATOM 409 CD1 LEU A 27 9.568 4.134 -7.097 1.00 0.00 C ATOM 410 CD2 LEU A 27 8.561 2.213 -5.859 1.00 0.00 C ATOM 0 H LEU A 27 7.345 6.036 -3.302 1.00 0.00 H new ATOM 0 HA LEU A 27 7.775 6.337 -6.246 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.156 4.858 -4.686 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.698 3.983 -4.263 1.00 0.00 H new ATOM 0 HG LEU A 27 7.460 3.733 -6.921 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.690 3.504 -7.978 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.422 5.169 -7.407 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.461 4.064 -6.476 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.683 1.581 -6.738 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.454 2.146 -5.237 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.695 1.877 -5.288 1.00 0.00 H new ATOM 422 N LEU A 28 5.025 5.238 -4.932 1.00 0.00 N ATOM 423 CA LEU A 28 3.642 4.825 -5.294 1.00 0.00 C ATOM 424 C LEU A 28 2.746 6.054 -5.472 1.00 0.00 C ATOM 425 O LEU A 28 3.110 7.155 -5.108 1.00 0.00 O ATOM 426 CB LEU A 28 3.167 3.984 -4.112 1.00 0.00 C ATOM 427 CG LEU A 28 4.232 2.943 -3.759 1.00 0.00 C ATOM 428 CD1 LEU A 28 4.025 2.468 -2.320 1.00 0.00 C ATOM 429 CD2 LEU A 28 4.115 1.750 -4.711 1.00 0.00 C ATOM 0 H LEU A 28 5.180 5.413 -3.939 1.00 0.00 H new ATOM 0 HA LEU A 28 3.607 4.273 -6.234 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.972 4.625 -3.252 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.228 3.489 -4.360 1.00 0.00 H new ATOM 0 HG LEU A 28 5.222 3.390 -3.855 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.784 1.727 -2.069 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.108 3.317 -1.641 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.035 2.022 -2.223 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.873 1.008 -4.460 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.125 1.304 -4.615 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.263 2.087 -5.737 1.00 0.00 H new ATOM 441 N SER A 29 1.578 5.881 -6.033 1.00 0.00 N ATOM 442 CA SER A 29 0.674 7.050 -6.233 1.00 0.00 C ATOM 443 C SER A 29 -0.353 7.150 -5.101 1.00 0.00 C ATOM 444 O SER A 29 -0.289 8.035 -4.270 1.00 0.00 O ATOM 445 CB SER A 29 -0.025 6.791 -7.567 1.00 0.00 C ATOM 446 OG SER A 29 -0.728 7.963 -7.962 1.00 0.00 O ATOM 0 H SER A 29 1.213 4.986 -6.359 1.00 0.00 H new ATOM 0 HA SER A 29 1.226 7.990 -6.233 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.706 6.518 -8.327 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.715 5.953 -7.473 1.00 0.00 H new ATOM 0 HG SER A 29 -1.177 7.802 -8.818 1.00 0.00 H new ATOM 452 N SER A 30 -1.305 6.261 -5.068 1.00 0.00 N ATOM 453 CA SER A 30 -2.343 6.319 -3.995 1.00 0.00 C ATOM 454 C SER A 30 -2.697 4.913 -3.507 1.00 0.00 C ATOM 455 O SER A 30 -1.947 3.975 -3.684 1.00 0.00 O ATOM 456 CB SER A 30 -3.554 6.975 -4.656 1.00 0.00 C ATOM 457 OG SER A 30 -3.948 6.202 -5.782 1.00 0.00 O ATOM 0 H SER A 30 -1.412 5.497 -5.735 1.00 0.00 H new ATOM 0 HA SER A 30 -1.998 6.873 -3.122 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.376 7.048 -3.944 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.309 7.991 -4.965 1.00 0.00 H new ATOM 0 HG SER A 30 -4.789 5.740 -5.583 1.00 0.00 H new ATOM 463 N TRP A 31 -3.838 4.764 -2.889 1.00 0.00 N ATOM 464 CA TRP A 31 -4.249 3.423 -2.382 1.00 0.00 C ATOM 465 C TRP A 31 -5.764 3.365 -2.204 1.00 0.00 C ATOM 466 O TRP A 31 -6.468 4.326 -2.438 1.00 0.00 O ATOM 467 CB TRP A 31 -3.581 3.291 -1.017 1.00 0.00 C ATOM 468 CG TRP A 31 -4.151 4.323 -0.102 1.00 0.00 C ATOM 469 CD1 TRP A 31 -3.873 5.639 -0.170 1.00 0.00 C ATOM 470 CD2 TRP A 31 -5.093 4.157 0.997 1.00 0.00 C ATOM 471 NE1 TRP A 31 -4.568 6.297 0.827 1.00 0.00 N ATOM 472 CE2 TRP A 31 -5.338 5.426 1.573 1.00 0.00 C ATOM 473 CE3 TRP A 31 -5.746 3.040 1.549 1.00 0.00 C ATOM 474 CZ2 TRP A 31 -6.203 5.582 2.656 1.00 0.00 C ATOM 475 CZ3 TRP A 31 -6.620 3.194 2.640 1.00 0.00 C ATOM 476 CH2 TRP A 31 -6.846 4.463 3.191 1.00 0.00 C ATOM 0 H TRP A 31 -4.505 5.515 -2.713 1.00 0.00 H new ATOM 0 HA TRP A 31 -3.963 2.628 -3.071 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -3.746 2.293 -0.611 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -2.503 3.423 -1.110 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -3.214 6.105 -0.887 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -4.518 7.302 0.992 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.575 2.058 1.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.375 6.561 3.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -7.119 2.331 3.055 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.517 4.576 4.029 1.00 0.00 H new ATOM 487 N TYR A 32 -6.261 2.250 -1.760 1.00 0.00 N ATOM 488 CA TYR A 32 -7.728 2.124 -1.528 1.00 0.00 C ATOM 489 C TYR A 32 -8.010 0.882 -0.677 1.00 0.00 C ATOM 490 O TYR A 32 -7.429 -0.165 -0.887 1.00 0.00 O ATOM 491 CB TYR A 32 -8.366 2.042 -2.921 1.00 0.00 C ATOM 492 CG TYR A 32 -8.224 0.657 -3.500 1.00 0.00 C ATOM 493 CD1 TYR A 32 -8.899 -0.415 -2.915 1.00 0.00 C ATOM 494 CD2 TYR A 32 -7.431 0.453 -4.633 1.00 0.00 C ATOM 495 CE1 TYR A 32 -8.779 -1.698 -3.459 1.00 0.00 C ATOM 496 CE2 TYR A 32 -7.314 -0.830 -5.182 1.00 0.00 C ATOM 497 CZ TYR A 32 -7.987 -1.906 -4.593 1.00 0.00 C ATOM 498 OH TYR A 32 -7.871 -3.171 -5.133 1.00 0.00 O ATOM 0 H TYR A 32 -5.715 1.415 -1.546 1.00 0.00 H new ATOM 0 HA TYR A 32 -8.144 2.968 -0.978 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -9.421 2.307 -2.858 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -7.894 2.767 -3.584 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.514 -0.254 -2.042 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.909 1.284 -5.084 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -9.298 -2.528 -3.003 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.705 -0.989 -6.059 1.00 0.00 H new ATOM 0 HH TYR A 32 -7.285 -3.139 -5.918 1.00 0.00 H new ATOM 508 N PRO A 33 -8.878 1.058 0.282 1.00 0.00 N ATOM 509 CA PRO A 33 -9.235 -0.042 1.217 1.00 0.00 C ATOM 510 C PRO A 33 -9.976 -1.167 0.491 1.00 0.00 C ATOM 511 O PRO A 33 -10.473 -0.994 -0.602 1.00 0.00 O ATOM 512 CB PRO A 33 -10.131 0.642 2.245 1.00 0.00 C ATOM 513 CG PRO A 33 -10.684 1.825 1.529 1.00 0.00 C ATOM 514 CD PRO A 33 -9.612 2.289 0.584 1.00 0.00 C ATOM 0 HA PRO A 33 -8.363 -0.517 1.667 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.925 -0.023 2.585 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.566 0.941 3.128 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -11.592 1.561 0.987 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -10.950 2.615 2.232 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.034 2.737 -0.315 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -8.968 3.040 1.042 1.00 0.00 H new ATOM 522 N THR A 34 -10.048 -2.324 1.089 1.00 0.00 N ATOM 523 CA THR A 34 -10.746 -3.462 0.423 1.00 0.00 C ATOM 524 C THR A 34 -12.068 -3.772 1.131 1.00 0.00 C ATOM 525 O THR A 34 -12.397 -3.184 2.143 1.00 0.00 O ATOM 526 CB THR A 34 -9.788 -4.653 0.545 1.00 0.00 C ATOM 527 OG1 THR A 34 -10.029 -5.325 1.772 1.00 0.00 O ATOM 528 CG2 THR A 34 -8.337 -4.163 0.506 1.00 0.00 C ATOM 0 H THR A 34 -9.655 -2.531 2.007 1.00 0.00 H new ATOM 0 HA THR A 34 -10.987 -3.235 -0.615 1.00 0.00 H new ATOM 0 HB THR A 34 -9.955 -5.336 -0.288 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.223 -5.289 2.329 1.00 0.00 H new ATOM 0 HG21 THR A 34 -7.663 -5.015 0.593 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.152 -3.649 -0.437 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.163 -3.476 1.334 1.00 0.00 H new ATOM 640 N GLY A 42 -7.758 -5.499 3.933 1.00 0.00 N ATOM 641 CA GLY A 42 -6.692 -4.575 4.403 1.00 0.00 C ATOM 642 C GLY A 42 -6.614 -3.362 3.477 1.00 0.00 C ATOM 643 O GLY A 42 -7.620 -2.835 3.042 1.00 0.00 O ATOM 0 HA2 GLY A 42 -6.901 -4.253 5.423 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.732 -5.092 4.422 1.00 0.00 H new ATOM 647 N VAL A 43 -5.428 -2.913 3.174 1.00 0.00 N ATOM 648 CA VAL A 43 -5.288 -1.733 2.276 1.00 0.00 C ATOM 649 C VAL A 43 -4.349 -2.062 1.116 1.00 0.00 C ATOM 650 O VAL A 43 -3.283 -2.611 1.303 1.00 0.00 O ATOM 651 CB VAL A 43 -4.692 -0.628 3.153 1.00 0.00 C ATOM 652 CG1 VAL A 43 -3.823 0.299 2.302 1.00 0.00 C ATOM 653 CG2 VAL A 43 -5.820 0.192 3.778 1.00 0.00 C ATOM 0 H VAL A 43 -4.551 -3.311 3.509 1.00 0.00 H new ATOM 0 HA VAL A 43 -6.241 -1.433 1.840 1.00 0.00 H new ATOM 0 HB VAL A 43 -4.085 -1.085 3.935 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.402 1.083 2.932 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -3.015 -0.275 1.848 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.432 0.751 1.519 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.395 0.978 4.402 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -6.424 0.641 2.989 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.447 -0.458 4.389 1.00 0.00 H new ATOM 663 N ILE A 44 -4.731 -1.713 -0.078 1.00 0.00 N ATOM 664 CA ILE A 44 -3.851 -1.987 -1.245 1.00 0.00 C ATOM 665 C ILE A 44 -3.336 -0.661 -1.803 1.00 0.00 C ATOM 666 O ILE A 44 -4.053 0.319 -1.855 1.00 0.00 O ATOM 667 CB ILE A 44 -4.725 -2.728 -2.273 1.00 0.00 C ATOM 668 CG1 ILE A 44 -4.250 -2.398 -3.696 1.00 0.00 C ATOM 669 CG2 ILE A 44 -6.192 -2.322 -2.115 1.00 0.00 C ATOM 670 CD1 ILE A 44 -4.765 -1.021 -4.121 1.00 0.00 C ATOM 0 H ILE A 44 -5.613 -1.250 -0.297 1.00 0.00 H new ATOM 0 HA ILE A 44 -2.982 -2.590 -0.983 1.00 0.00 H new ATOM 0 HB ILE A 44 -4.634 -3.800 -2.100 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.161 -2.415 -3.736 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -4.607 -3.158 -4.391 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -6.798 -2.854 -2.849 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -6.533 -2.574 -1.111 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -6.291 -1.248 -2.273 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -4.421 -0.800 -5.131 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -5.855 -1.018 -4.100 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.387 -0.263 -3.435 1.00 0.00 H new ATOM 682 N PHE A 45 -2.100 -0.612 -2.206 1.00 0.00 N ATOM 683 CA PHE A 45 -1.549 0.659 -2.739 1.00 0.00 C ATOM 684 C PHE A 45 -1.322 0.555 -4.248 1.00 0.00 C ATOM 685 O PHE A 45 -0.882 -0.458 -4.752 1.00 0.00 O ATOM 686 CB PHE A 45 -0.205 0.822 -2.033 1.00 0.00 C ATOM 687 CG PHE A 45 -0.415 1.088 -0.564 1.00 0.00 C ATOM 688 CD1 PHE A 45 -0.695 2.384 -0.120 1.00 0.00 C ATOM 689 CD2 PHE A 45 -0.314 0.038 0.357 1.00 0.00 C ATOM 690 CE1 PHE A 45 -0.879 2.631 1.245 1.00 0.00 C ATOM 691 CE2 PHE A 45 -0.495 0.286 1.722 1.00 0.00 C ATOM 692 CZ PHE A 45 -0.777 1.581 2.165 1.00 0.00 C ATOM 0 H PHE A 45 -1.449 -1.397 -2.189 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.224 1.498 -2.570 1.00 0.00 H new ATOM 0 HB2 PHE A 45 0.394 -0.079 -2.164 1.00 0.00 H new ATOM 0 HB3 PHE A 45 0.352 1.644 -2.482 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.769 3.194 -0.830 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -0.097 -0.963 0.014 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -1.100 3.631 1.588 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -0.417 -0.523 2.433 1.00 0.00 H new ATOM 0 HZ PHE A 45 -0.916 1.772 3.219 1.00 0.00 H new ATOM 702 N LEU A 46 -1.595 1.607 -4.968 1.00 0.00 N ATOM 703 CA LEU A 46 -1.369 1.580 -6.437 1.00 0.00 C ATOM 704 C LEU A 46 -0.188 2.489 -6.777 1.00 0.00 C ATOM 705 O LEU A 46 -0.173 3.657 -6.439 1.00 0.00 O ATOM 706 CB LEU A 46 -2.657 2.117 -7.057 1.00 0.00 C ATOM 707 CG LEU A 46 -3.339 1.004 -7.853 1.00 0.00 C ATOM 708 CD1 LEU A 46 -2.312 0.334 -8.765 1.00 0.00 C ATOM 709 CD2 LEU A 46 -3.914 -0.034 -6.887 1.00 0.00 C ATOM 0 H LEU A 46 -1.965 2.484 -4.601 1.00 0.00 H new ATOM 0 HA LEU A 46 -1.138 0.582 -6.809 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.324 2.483 -6.277 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.435 2.962 -7.709 1.00 0.00 H new ATOM 0 HG LEU A 46 -4.144 1.426 -8.455 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -2.794 -0.460 -9.334 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.898 1.073 -9.451 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -1.510 -0.089 -8.160 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -4.401 -0.828 -7.453 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -3.109 -0.458 -6.287 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -4.643 0.443 -6.232 1.00 0.00 H new ATOM 721 N THR A 47 0.805 1.959 -7.431 1.00 0.00 N ATOM 722 CA THR A 47 1.994 2.787 -7.779 1.00 0.00 C ATOM 723 C THR A 47 1.577 3.989 -8.622 1.00 0.00 C ATOM 724 O THR A 47 0.474 4.483 -8.517 1.00 0.00 O ATOM 725 CB THR A 47 2.904 1.859 -8.591 1.00 0.00 C ATOM 726 OG1 THR A 47 2.348 1.664 -9.886 1.00 0.00 O ATOM 727 CG2 THR A 47 3.030 0.512 -7.878 1.00 0.00 C ATOM 0 H THR A 47 0.846 0.988 -7.740 1.00 0.00 H new ATOM 0 HA THR A 47 2.493 3.178 -6.892 1.00 0.00 H new ATOM 0 HB THR A 47 3.892 2.310 -8.685 1.00 0.00 H new ATOM 0 HG1 THR A 47 3.001 1.208 -10.457 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.677 -0.147 -8.457 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.459 0.663 -6.887 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.044 0.058 -7.781 1.00 0.00 H new ATOM 735 N LYS A 48 2.455 4.446 -9.467 1.00 0.00 N ATOM 736 CA LYS A 48 2.129 5.601 -10.347 1.00 0.00 C ATOM 737 C LYS A 48 2.130 5.118 -11.798 1.00 0.00 C ATOM 738 O LYS A 48 1.982 5.886 -12.727 1.00 0.00 O ATOM 739 CB LYS A 48 3.249 6.615 -10.112 1.00 0.00 C ATOM 740 CG LYS A 48 2.859 7.553 -8.967 1.00 0.00 C ATOM 741 CD LYS A 48 3.728 8.811 -9.019 1.00 0.00 C ATOM 742 CE LYS A 48 3.350 9.644 -10.246 1.00 0.00 C ATOM 743 NZ LYS A 48 3.181 11.031 -9.733 1.00 0.00 N ATOM 0 H LYS A 48 3.394 4.066 -9.587 1.00 0.00 H new ATOM 0 HA LYS A 48 1.154 6.040 -10.138 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.178 6.097 -9.872 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.430 7.189 -11.021 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.806 7.822 -9.046 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.988 7.048 -8.009 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.590 9.398 -8.111 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.782 8.536 -9.064 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.127 9.597 -11.009 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.431 9.278 -10.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.921 11.662 -10.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.431 11.046 -9.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.074 11.356 -9.309 1.00 0.00 H new ATOM 757 N ARG A 49 2.306 3.837 -11.982 1.00 0.00 N ATOM 758 CA ARG A 49 2.330 3.263 -13.354 1.00 0.00 C ATOM 759 C ARG A 49 1.125 2.345 -13.565 1.00 0.00 C ATOM 760 O ARG A 49 0.151 2.713 -14.192 1.00 0.00 O ATOM 761 CB ARG A 49 3.629 2.457 -13.405 1.00 0.00 C ATOM 762 CG ARG A 49 4.765 3.348 -13.909 1.00 0.00 C ATOM 763 CD ARG A 49 5.015 3.066 -15.393 1.00 0.00 C ATOM 764 NE ARG A 49 5.018 4.407 -16.043 1.00 0.00 N ATOM 765 CZ ARG A 49 4.239 4.638 -17.064 1.00 0.00 C ATOM 766 NH1 ARG A 49 3.991 3.689 -17.925 1.00 0.00 N ATOM 767 NH2 ARG A 49 3.706 5.818 -17.224 1.00 0.00 N ATOM 0 H ARG A 49 2.435 3.159 -11.231 1.00 0.00 H new ATOM 0 HA ARG A 49 2.283 4.028 -14.129 1.00 0.00 H new ATOM 0 HB2 ARG A 49 3.868 2.071 -12.414 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.509 1.596 -14.063 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.509 4.398 -13.765 1.00 0.00 H new ATOM 0 HG3 ARG A 49 5.672 3.159 -13.334 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.965 2.552 -15.543 1.00 0.00 H new ATOM 0 HD3 ARG A 49 4.237 2.426 -15.810 1.00 0.00 H new ATOM 0 HE ARG A 49 5.629 5.144 -15.690 1.00 0.00 H new ATOM 0 HH11 ARG A 49 4.406 2.766 -17.800 1.00 0.00 H new ATOM 0 HH12 ARG A 49 3.382 3.871 -18.723 1.00 0.00 H new ATOM 0 HH21 ARG A 49 3.898 6.560 -16.551 1.00 0.00 H new ATOM 0 HH22 ARG A 49 3.097 5.999 -18.022 1.00 0.00 H new ATOM 781 N GLY A 50 1.186 1.150 -13.047 1.00 0.00 N ATOM 782 CA GLY A 50 0.048 0.203 -13.216 1.00 0.00 C ATOM 783 C GLY A 50 0.247 -1.012 -12.308 1.00 0.00 C ATOM 784 O GLY A 50 -0.234 -2.093 -12.589 1.00 0.00 O ATOM 0 H GLY A 50 1.976 0.787 -12.513 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.891 0.701 -12.973 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -0.021 -0.116 -14.256 1.00 0.00 H new ATOM 788 N ARG A 51 0.949 -0.848 -11.219 1.00 0.00 N ATOM 789 CA ARG A 51 1.170 -2.000 -10.298 1.00 0.00 C ATOM 790 C ARG A 51 0.387 -1.792 -8.999 1.00 0.00 C ATOM 791 O ARG A 51 0.250 -0.687 -8.515 1.00 0.00 O ATOM 792 CB ARG A 51 2.675 -2.015 -10.024 1.00 0.00 C ATOM 793 CG ARG A 51 3.156 -3.463 -9.912 1.00 0.00 C ATOM 794 CD ARG A 51 4.429 -3.645 -10.741 1.00 0.00 C ATOM 795 NE ARG A 51 4.009 -4.464 -11.912 1.00 0.00 N ATOM 796 CZ ARG A 51 4.902 -4.889 -12.764 1.00 0.00 C ATOM 797 NH1 ARG A 51 5.625 -4.033 -13.431 1.00 0.00 N ATOM 798 NH2 ARG A 51 5.069 -6.170 -12.948 1.00 0.00 N ATOM 0 H ARG A 51 1.378 0.031 -10.928 1.00 0.00 H new ATOM 0 HA ARG A 51 0.830 -2.942 -10.728 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.207 -1.504 -10.827 1.00 0.00 H new ATOM 0 HB3 ARG A 51 2.894 -1.475 -9.103 1.00 0.00 H new ATOM 0 HG2 ARG A 51 3.350 -3.713 -8.869 1.00 0.00 H new ATOM 0 HG3 ARG A 51 2.380 -4.143 -10.264 1.00 0.00 H new ATOM 0 HD2 ARG A 51 4.836 -2.684 -11.056 1.00 0.00 H new ATOM 0 HD3 ARG A 51 5.207 -4.147 -10.166 1.00 0.00 H new ATOM 0 HE ARG A 51 3.024 -4.693 -12.048 1.00 0.00 H new ATOM 0 HH11 ARG A 51 5.493 -3.032 -13.287 1.00 0.00 H new ATOM 0 HH12 ARG A 51 6.323 -4.364 -14.097 1.00 0.00 H new ATOM 0 HH21 ARG A 51 4.502 -6.838 -12.426 1.00 0.00 H new ATOM 0 HH22 ARG A 51 5.767 -6.503 -13.614 1.00 0.00 H new ATOM 812 N GLN A 52 -0.139 -2.846 -8.435 1.00 0.00 N ATOM 813 CA GLN A 52 -0.920 -2.709 -7.180 1.00 0.00 C ATOM 814 C GLN A 52 -0.149 -3.314 -6.005 1.00 0.00 C ATOM 815 O GLN A 52 0.736 -4.127 -6.181 1.00 0.00 O ATOM 816 CB GLN A 52 -2.201 -3.501 -7.427 1.00 0.00 C ATOM 817 CG GLN A 52 -2.697 -3.266 -8.857 1.00 0.00 C ATOM 818 CD GLN A 52 -3.655 -4.392 -9.252 1.00 0.00 C ATOM 819 OE1 GLN A 52 -3.360 -5.174 -10.134 1.00 0.00 O ATOM 820 NE2 GLN A 52 -4.798 -4.508 -8.633 1.00 0.00 N ATOM 0 H GLN A 52 -0.059 -3.798 -8.794 1.00 0.00 H new ATOM 0 HA GLN A 52 -1.118 -1.666 -6.932 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.017 -4.564 -7.267 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.968 -3.199 -6.714 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.202 -2.303 -8.925 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -1.853 -3.233 -9.546 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -5.046 -3.852 -7.893 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -5.443 -5.255 -8.890 1.00 0.00 H new ATOM 829 N VAL A 53 -0.486 -2.925 -4.810 1.00 0.00 N ATOM 830 CA VAL A 53 0.210 -3.472 -3.616 1.00 0.00 C ATOM 831 C VAL A 53 -0.807 -3.751 -2.506 1.00 0.00 C ATOM 832 O VAL A 53 -1.837 -3.121 -2.425 1.00 0.00 O ATOM 833 CB VAL A 53 1.185 -2.371 -3.201 1.00 0.00 C ATOM 834 CG1 VAL A 53 1.381 -2.405 -1.688 1.00 0.00 C ATOM 835 CG2 VAL A 53 2.532 -2.602 -3.889 1.00 0.00 C ATOM 0 H VAL A 53 -1.220 -2.246 -4.608 1.00 0.00 H new ATOM 0 HA VAL A 53 0.723 -4.413 -3.817 1.00 0.00 H new ATOM 0 HB VAL A 53 0.783 -1.401 -3.494 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.077 -1.619 -1.393 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.423 -2.246 -1.193 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.784 -3.375 -1.395 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.230 -1.818 -3.595 1.00 0.00 H new ATOM 0 HG22 VAL A 53 2.930 -3.572 -3.593 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.397 -2.580 -4.970 1.00 0.00 H new ATOM 845 N CYS A 54 -0.526 -4.693 -1.652 1.00 0.00 N ATOM 846 CA CYS A 54 -1.479 -5.011 -0.552 1.00 0.00 C ATOM 847 C CYS A 54 -0.739 -5.078 0.781 1.00 0.00 C ATOM 848 O CYS A 54 0.102 -5.926 0.981 1.00 0.00 O ATOM 849 CB CYS A 54 -2.036 -6.383 -0.913 1.00 0.00 C ATOM 850 SG CYS A 54 -3.360 -6.825 0.240 1.00 0.00 S ATOM 0 H CYS A 54 0.323 -5.258 -1.667 1.00 0.00 H new ATOM 0 HA CYS A 54 -2.261 -4.259 -0.447 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -2.417 -6.374 -1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.243 -7.130 -0.875 1.00 0.00 H new ATOM 0 HG CYS A 54 -3.834 -7.995 -0.072 1.00 0.00 H new ATOM 855 N ALA A 55 -1.040 -4.200 1.699 1.00 0.00 N ATOM 856 CA ALA A 55 -0.336 -4.247 3.008 1.00 0.00 C ATOM 857 C ALA A 55 -1.327 -4.013 4.150 1.00 0.00 C ATOM 858 O ALA A 55 -2.345 -3.369 3.982 1.00 0.00 O ATOM 859 CB ALA A 55 0.693 -3.122 2.942 1.00 0.00 C ATOM 0 H ALA A 55 -1.735 -3.460 1.600 1.00 0.00 H new ATOM 0 HA ALA A 55 0.133 -5.213 3.194 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.257 -3.090 3.874 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.375 -3.301 2.111 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.183 -2.170 2.793 1.00 0.00 H new ATOM 865 N ASP A 56 -1.038 -4.536 5.309 1.00 0.00 N ATOM 866 CA ASP A 56 -1.962 -4.347 6.462 1.00 0.00 C ATOM 867 C ASP A 56 -1.866 -2.912 6.983 1.00 0.00 C ATOM 868 O ASP A 56 -0.852 -2.499 7.510 1.00 0.00 O ATOM 869 CB ASP A 56 -1.478 -5.340 7.520 1.00 0.00 C ATOM 870 CG ASP A 56 -2.617 -5.638 8.497 1.00 0.00 C ATOM 871 OD1 ASP A 56 -3.660 -5.019 8.369 1.00 0.00 O ATOM 872 OD2 ASP A 56 -2.425 -6.484 9.357 1.00 0.00 O ATOM 0 H ASP A 56 -0.202 -5.086 5.508 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.005 -4.516 6.193 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -1.143 -6.261 7.043 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.623 -4.929 8.056 1.00 0.00 H new ATOM 877 N LYS A 57 -2.912 -2.148 6.836 1.00 0.00 N ATOM 878 CA LYS A 57 -2.880 -0.736 7.320 1.00 0.00 C ATOM 879 C LYS A 57 -2.252 -0.662 8.716 1.00 0.00 C ATOM 880 O LYS A 57 -1.783 0.375 9.139 1.00 0.00 O ATOM 881 CB LYS A 57 -4.345 -0.287 7.364 1.00 0.00 C ATOM 882 CG LYS A 57 -5.234 -1.455 7.798 1.00 0.00 C ATOM 883 CD LYS A 57 -5.986 -2.001 6.582 1.00 0.00 C ATOM 884 CE LYS A 57 -7.364 -1.340 6.493 1.00 0.00 C ATOM 885 NZ LYS A 57 -8.331 -2.420 6.840 1.00 0.00 N ATOM 0 H LYS A 57 -3.788 -2.438 6.402 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.281 -0.098 6.670 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.459 0.546 8.058 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.654 0.072 6.382 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.627 -2.241 8.247 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -5.941 -1.125 8.559 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.418 -1.806 5.672 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.095 -3.082 6.664 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -7.445 -0.501 7.184 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.551 -0.949 5.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -9.205 -1.997 7.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.550 -2.976 5.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.913 -3.042 7.562 1.00 0.00 H new ATOM 899 N SER A 58 -2.239 -1.751 9.437 1.00 0.00 N ATOM 900 CA SER A 58 -1.639 -1.732 10.803 1.00 0.00 C ATOM 901 C SER A 58 -0.111 -1.666 10.714 1.00 0.00 C ATOM 902 O SER A 58 0.578 -1.678 11.714 1.00 0.00 O ATOM 903 CB SER A 58 -2.084 -3.042 11.451 1.00 0.00 C ATOM 904 OG SER A 58 -2.161 -4.055 10.457 1.00 0.00 O ATOM 0 H SER A 58 -2.617 -2.651 9.140 1.00 0.00 H new ATOM 0 HA SER A 58 -1.958 -0.864 11.380 1.00 0.00 H new ATOM 0 HB2 SER A 58 -1.379 -3.334 12.230 1.00 0.00 H new ATOM 0 HB3 SER A 58 -3.054 -2.913 11.931 1.00 0.00 H new ATOM 0 HG SER A 58 -2.144 -4.936 10.886 1.00 0.00 H new ATOM 910 N LYS A 59 0.421 -1.593 9.525 1.00 0.00 N ATOM 911 CA LYS A 59 1.903 -1.522 9.373 1.00 0.00 C ATOM 912 C LYS A 59 2.375 -0.076 9.507 1.00 0.00 C ATOM 913 O LYS A 59 1.956 0.794 8.775 1.00 0.00 O ATOM 914 CB LYS A 59 2.177 -2.045 7.965 1.00 0.00 C ATOM 915 CG LYS A 59 2.529 -3.532 8.029 1.00 0.00 C ATOM 916 CD LYS A 59 3.886 -3.707 8.712 1.00 0.00 C ATOM 917 CE LYS A 59 4.674 -4.814 8.008 1.00 0.00 C ATOM 918 NZ LYS A 59 4.397 -6.044 8.801 1.00 0.00 N ATOM 0 H LYS A 59 -0.106 -1.579 8.652 1.00 0.00 H new ATOM 0 HA LYS A 59 2.428 -2.100 10.134 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.301 -1.895 7.334 1.00 0.00 H new ATOM 0 HB3 LYS A 59 2.996 -1.486 7.512 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.761 -4.075 8.579 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.559 -3.953 7.024 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.445 -2.772 8.679 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.746 -3.958 9.763 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.353 -4.931 6.973 1.00 0.00 H new ATOM 0 HE3 LYS A 59 5.740 -4.589 7.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.903 -6.849 8.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.719 -5.906 9.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.375 -6.237 8.797 1.00 0.00 H new ATOM 932 N ASP A 60 3.245 0.184 10.439 1.00 0.00 N ATOM 933 CA ASP A 60 3.748 1.573 10.627 1.00 0.00 C ATOM 934 C ASP A 60 4.106 2.208 9.279 1.00 0.00 C ATOM 935 O ASP A 60 3.577 3.238 8.909 1.00 0.00 O ATOM 936 CB ASP A 60 4.995 1.416 11.493 1.00 0.00 C ATOM 937 CG ASP A 60 4.607 1.503 12.971 1.00 0.00 C ATOM 938 OD1 ASP A 60 4.210 2.576 13.396 1.00 0.00 O ATOM 939 OD2 ASP A 60 4.714 0.496 13.651 1.00 0.00 O ATOM 0 H ASP A 60 3.632 -0.507 11.082 1.00 0.00 H new ATOM 0 HA ASP A 60 3.003 2.223 11.086 1.00 0.00 H new ATOM 0 HB2 ASP A 60 5.474 0.459 11.288 1.00 0.00 H new ATOM 0 HB3 ASP A 60 5.719 2.194 11.250 1.00 0.00 H new ATOM 944 N TRP A 61 5.002 1.608 8.545 1.00 0.00 N ATOM 945 CA TRP A 61 5.391 2.188 7.227 1.00 0.00 C ATOM 946 C TRP A 61 4.153 2.394 6.356 1.00 0.00 C ATOM 947 O TRP A 61 4.029 3.378 5.651 1.00 0.00 O ATOM 948 CB TRP A 61 6.339 1.162 6.602 1.00 0.00 C ATOM 949 CG TRP A 61 5.572 -0.013 6.085 1.00 0.00 C ATOM 950 CD1 TRP A 61 5.207 -1.080 6.824 1.00 0.00 C ATOM 951 CD2 TRP A 61 5.086 -0.266 4.734 1.00 0.00 C ATOM 952 NE1 TRP A 61 4.536 -1.980 6.014 1.00 0.00 N ATOM 953 CE2 TRP A 61 4.435 -1.522 4.716 1.00 0.00 C ATOM 954 CE3 TRP A 61 5.147 0.461 3.534 1.00 0.00 C ATOM 955 CZ2 TRP A 61 3.868 -2.037 3.548 1.00 0.00 C ATOM 956 CZ3 TRP A 61 4.575 -0.054 2.358 1.00 0.00 C ATOM 957 CH2 TRP A 61 3.938 -1.302 2.366 1.00 0.00 C ATOM 0 H TRP A 61 5.481 0.744 8.799 1.00 0.00 H new ATOM 0 HA TRP A 61 5.868 3.163 7.327 1.00 0.00 H new ATOM 0 HB2 TRP A 61 6.900 1.624 5.789 1.00 0.00 H new ATOM 0 HB3 TRP A 61 7.066 0.831 7.343 1.00 0.00 H new ATOM 0 HD1 TRP A 61 5.406 -1.211 7.877 1.00 0.00 H new ATOM 0 HE1 TRP A 61 4.162 -2.872 6.337 1.00 0.00 H new ATOM 0 HE3 TRP A 61 5.637 1.423 3.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 61 3.378 -2.999 3.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 61 4.627 0.516 1.442 1.00 0.00 H new ATOM 0 HH2 TRP A 61 3.502 -1.693 1.459 1.00 0.00 H new ATOM 968 N VAL A 62 3.231 1.478 6.406 1.00 0.00 N ATOM 969 CA VAL A 62 2.000 1.623 5.594 1.00 0.00 C ATOM 970 C VAL A 62 1.178 2.809 6.104 1.00 0.00 C ATOM 971 O VAL A 62 0.766 3.664 5.346 1.00 0.00 O ATOM 972 CB VAL A 62 1.261 0.306 5.800 1.00 0.00 C ATOM 973 CG1 VAL A 62 -0.237 0.541 5.702 1.00 0.00 C ATOM 974 CG2 VAL A 62 1.686 -0.685 4.720 1.00 0.00 C ATOM 0 H VAL A 62 3.279 0.634 6.976 1.00 0.00 H new ATOM 0 HA VAL A 62 2.198 1.817 4.540 1.00 0.00 H new ATOM 0 HB VAL A 62 1.502 -0.095 6.784 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.764 -0.402 5.850 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.545 1.252 6.469 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.479 0.941 4.717 1.00 0.00 H new ATOM 0 HG21 VAL A 62 1.159 -1.628 4.864 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.442 -0.280 3.738 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.761 -0.856 4.785 1.00 0.00 H new ATOM 984 N LYS A 63 0.944 2.875 7.385 1.00 0.00 N ATOM 985 CA LYS A 63 0.164 4.007 7.936 1.00 0.00 C ATOM 986 C LYS A 63 0.633 5.307 7.289 1.00 0.00 C ATOM 987 O LYS A 63 -0.156 6.075 6.774 1.00 0.00 O ATOM 988 CB LYS A 63 0.476 3.990 9.430 1.00 0.00 C ATOM 989 CG LYS A 63 -0.727 4.519 10.204 1.00 0.00 C ATOM 990 CD LYS A 63 -0.705 6.049 10.207 1.00 0.00 C ATOM 991 CE LYS A 63 -1.023 6.562 11.614 1.00 0.00 C ATOM 992 NZ LYS A 63 0.140 6.148 12.447 1.00 0.00 N ATOM 0 H LYS A 63 1.262 2.191 8.071 1.00 0.00 H new ATOM 0 HA LYS A 63 -0.907 3.928 7.748 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.712 2.976 9.752 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.354 4.603 9.637 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.651 4.160 9.750 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.708 4.143 11.227 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.273 6.410 9.889 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -1.434 6.435 9.494 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.148 7.645 11.621 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.951 6.132 11.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 0.360 6.898 13.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -0.092 5.271 12.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 0.965 5.986 11.835 1.00 0.00 H new ATOM 1006 N LYS A 64 1.916 5.550 7.285 1.00 0.00 N ATOM 1007 CA LYS A 64 2.422 6.791 6.640 1.00 0.00 C ATOM 1008 C LYS A 64 1.933 6.823 5.194 1.00 0.00 C ATOM 1009 O LYS A 64 1.471 7.835 4.704 1.00 0.00 O ATOM 1010 CB LYS A 64 3.946 6.682 6.695 1.00 0.00 C ATOM 1011 CG LYS A 64 4.562 7.671 5.704 1.00 0.00 C ATOM 1012 CD LYS A 64 6.019 7.938 6.087 1.00 0.00 C ATOM 1013 CE LYS A 64 6.908 7.770 4.854 1.00 0.00 C ATOM 1014 NZ LYS A 64 8.294 7.679 5.391 1.00 0.00 N ATOM 0 H LYS A 64 2.629 4.948 7.697 1.00 0.00 H new ATOM 0 HA LYS A 64 2.076 7.701 7.131 1.00 0.00 H new ATOM 0 HB2 LYS A 64 4.301 6.893 7.704 1.00 0.00 H new ATOM 0 HB3 LYS A 64 4.258 5.666 6.453 1.00 0.00 H new ATOM 0 HG2 LYS A 64 4.509 7.269 4.692 1.00 0.00 H new ATOM 0 HG3 LYS A 64 3.998 8.604 5.706 1.00 0.00 H new ATOM 0 HD2 LYS A 64 6.122 8.946 6.488 1.00 0.00 H new ATOM 0 HD3 LYS A 64 6.332 7.249 6.871 1.00 0.00 H new ATOM 0 HE2 LYS A 64 6.642 6.874 4.294 1.00 0.00 H new ATOM 0 HE3 LYS A 64 6.803 8.614 4.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 8.964 7.562 4.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 8.522 8.549 5.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 8.366 6.862 6.031 1.00 0.00 H new ATOM 1028 N LEU A 65 2.015 5.711 4.515 1.00 0.00 N ATOM 1029 CA LEU A 65 1.538 5.664 3.105 1.00 0.00 C ATOM 1030 C LEU A 65 0.059 6.047 3.054 1.00 0.00 C ATOM 1031 O LEU A 65 -0.332 6.976 2.380 1.00 0.00 O ATOM 1032 CB LEU A 65 1.728 4.206 2.672 1.00 0.00 C ATOM 1033 CG LEU A 65 3.197 3.970 2.319 1.00 0.00 C ATOM 1034 CD1 LEU A 65 3.566 2.521 2.620 1.00 0.00 C ATOM 1035 CD2 LEU A 65 3.415 4.243 0.831 1.00 0.00 C ATOM 0 H LEU A 65 2.391 4.834 4.876 1.00 0.00 H new ATOM 0 HA LEU A 65 2.077 6.353 2.455 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.422 3.534 3.474 1.00 0.00 H new ATOM 0 HB3 LEU A 65 1.096 3.985 1.812 1.00 0.00 H new ATOM 0 HG LEU A 65 3.822 4.639 2.910 1.00 0.00 H new ATOM 0 HD11 LEU A 65 4.613 2.352 2.368 1.00 0.00 H new ATOM 0 HD12 LEU A 65 3.410 2.318 3.680 1.00 0.00 H new ATOM 0 HD13 LEU A 65 2.939 1.855 2.027 1.00 0.00 H new ATOM 0 HD21 LEU A 65 4.462 4.075 0.580 1.00 0.00 H new ATOM 0 HD22 LEU A 65 2.788 3.573 0.243 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.150 5.277 0.608 1.00 0.00 H new ATOM 1064 N GLN A 67 -1.534 7.701 4.867 1.00 0.00 N ATOM 1065 CA GLN A 67 -1.732 9.115 5.302 1.00 0.00 C ATOM 1066 C GLN A 67 -1.346 10.084 4.180 1.00 0.00 C ATOM 1067 O GLN A 67 -2.037 11.049 3.920 1.00 0.00 O ATOM 1068 CB GLN A 67 -0.807 9.291 6.507 1.00 0.00 C ATOM 1069 CG GLN A 67 -1.645 9.377 7.785 1.00 0.00 C ATOM 1070 CD GLN A 67 -2.643 8.220 7.822 1.00 0.00 C ATOM 1071 OE1 GLN A 67 -2.338 7.125 7.390 1.00 0.00 O ATOM 1072 NE2 GLN A 67 -3.832 8.414 8.324 1.00 0.00 N ATOM 0 HA GLN A 67 -2.772 9.325 5.550 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -0.112 8.454 6.571 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -0.208 10.194 6.390 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -0.997 9.339 8.660 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -2.175 10.329 7.821 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -4.089 9.332 8.687 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -4.504 7.648 8.354 1.00 0.00 H new ATOM 1081 N GLN A 68 -0.250 9.841 3.516 1.00 0.00 N ATOM 1082 CA GLN A 68 0.171 10.757 2.416 1.00 0.00 C ATOM 1083 C GLN A 68 -0.561 10.404 1.118 1.00 0.00 C ATOM 1084 O GLN A 68 -0.772 11.243 0.264 1.00 0.00 O ATOM 1085 CB GLN A 68 1.673 10.527 2.263 1.00 0.00 C ATOM 1086 CG GLN A 68 2.431 11.497 3.171 1.00 0.00 C ATOM 1087 CD GLN A 68 3.810 11.785 2.573 1.00 0.00 C ATOM 1088 OE1 GLN A 68 3.948 11.925 1.374 1.00 0.00 O ATOM 1089 NE2 GLN A 68 4.844 11.882 3.364 1.00 0.00 N ATOM 0 H GLN A 68 0.372 9.050 3.686 1.00 0.00 H new ATOM 0 HA GLN A 68 -0.063 11.799 2.636 1.00 0.00 H new ATOM 0 HB2 GLN A 68 1.923 9.498 2.523 1.00 0.00 H new ATOM 0 HB3 GLN A 68 1.971 10.675 1.225 1.00 0.00 H new ATOM 0 HG2 GLN A 68 1.869 12.425 3.279 1.00 0.00 H new ATOM 0 HG3 GLN A 68 2.537 11.070 4.168 1.00 0.00 H new ATOM 0 HE21 GLN A 68 4.729 11.765 4.371 1.00 0.00 H new ATOM 0 HE22 GLN A 68 5.767 12.075 2.975 1.00 0.00 H new ATOM 1098 N LEU A 69 -0.949 9.171 0.966 1.00 0.00 N ATOM 1099 CA LEU A 69 -1.666 8.758 -0.271 1.00 0.00 C ATOM 1100 C LEU A 69 -3.176 8.928 -0.084 1.00 0.00 C ATOM 1101 O LEU A 69 -3.690 8.772 1.006 1.00 0.00 O ATOM 1102 CB LEU A 69 -1.317 7.280 -0.459 1.00 0.00 C ATOM 1103 CG LEU A 69 0.157 7.034 -0.142 1.00 0.00 C ATOM 1104 CD1 LEU A 69 0.345 5.583 0.298 1.00 0.00 C ATOM 1105 CD2 LEU A 69 1.001 7.285 -1.389 1.00 0.00 C ATOM 0 H LEU A 69 -0.800 8.427 1.648 1.00 0.00 H new ATOM 0 HA LEU A 69 -1.379 9.358 -1.134 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.942 6.667 0.191 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.530 6.977 -1.484 1.00 0.00 H new ATOM 0 HG LEU A 69 0.470 7.709 0.655 1.00 0.00 H new ATOM 0 HD11 LEU A 69 1.396 5.405 0.525 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.256 5.392 1.187 1.00 0.00 H new ATOM 0 HD13 LEU A 69 0.029 4.916 -0.504 1.00 0.00 H new ATOM 0 HD21 LEU A 69 2.052 7.109 -1.159 1.00 0.00 H new ATOM 0 HD22 LEU A 69 0.685 6.610 -2.184 1.00 0.00 H new ATOM 0 HD23 LEU A 69 0.869 8.317 -1.716 1.00 0.00 H new ATOM 1117 N PRO A 70 -3.835 9.246 -1.162 1.00 0.00 N ATOM 1118 CA PRO A 70 -5.300 9.446 -1.134 1.00 0.00 C ATOM 1119 C PRO A 70 -6.032 8.105 -1.267 1.00 0.00 C ATOM 1120 O PRO A 70 -5.754 7.321 -2.152 1.00 0.00 O ATOM 1121 CB PRO A 70 -5.556 10.323 -2.354 1.00 0.00 C ATOM 1122 CG PRO A 70 -4.417 10.053 -3.294 1.00 0.00 C ATOM 1123 CD PRO A 70 -3.280 9.452 -2.500 1.00 0.00 C ATOM 0 HA PRO A 70 -5.654 9.892 -0.204 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -6.512 10.080 -2.817 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -5.594 11.377 -2.078 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -4.730 9.371 -4.085 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -4.097 10.976 -3.778 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -2.943 8.513 -2.939 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -2.418 10.119 -2.474 1.00 0.00 H new ATOM 1131 N VAL A 71 -6.969 7.838 -0.397 1.00 0.00 N ATOM 1132 CA VAL A 71 -7.720 6.550 -0.482 1.00 0.00 C ATOM 1133 C VAL A 71 -8.533 6.502 -1.777 1.00 0.00 C ATOM 1134 O VAL A 71 -9.725 6.736 -1.778 1.00 0.00 O ATOM 1135 CB VAL A 71 -8.654 6.546 0.727 1.00 0.00 C ATOM 1136 CG1 VAL A 71 -9.354 7.901 0.829 1.00 0.00 C ATOM 1137 CG2 VAL A 71 -9.703 5.444 0.556 1.00 0.00 C ATOM 0 H VAL A 71 -7.247 8.454 0.367 1.00 0.00 H new ATOM 0 HA VAL A 71 -7.054 5.687 -0.484 1.00 0.00 H new ATOM 0 HB VAL A 71 -8.078 6.362 1.634 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -10.021 7.902 1.691 1.00 0.00 H new ATOM 0 HG12 VAL A 71 -8.609 8.688 0.947 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -9.932 8.081 -0.078 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -10.370 5.440 1.418 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -10.281 5.629 -0.349 1.00 0.00 H new ATOM 0 HG23 VAL A 71 -9.206 4.477 0.478 1.00 0.00 H new ATOM 1147 N THR A 72 -7.895 6.204 -2.875 1.00 0.00 N ATOM 1148 CA THR A 72 -8.623 6.140 -4.178 1.00 0.00 C ATOM 1149 C THR A 72 -10.053 5.628 -3.972 1.00 0.00 C ATOM 1150 O THR A 72 -10.336 4.905 -3.037 1.00 0.00 O ATOM 1151 CB THR A 72 -7.822 5.153 -5.027 1.00 0.00 C ATOM 1152 OG1 THR A 72 -6.466 5.159 -4.603 1.00 0.00 O ATOM 1153 CG2 THR A 72 -7.900 5.560 -6.499 1.00 0.00 C ATOM 0 H THR A 72 -6.897 6.001 -2.928 1.00 0.00 H new ATOM 0 HA THR A 72 -8.705 7.119 -4.650 1.00 0.00 H new ATOM 0 HB THR A 72 -8.237 4.152 -4.908 1.00 0.00 H new ATOM 0 HG1 THR A 72 -6.372 4.605 -3.800 1.00 0.00 H new ATOM 0 HG21 THR A 72 -7.328 4.855 -7.102 1.00 0.00 H new ATOM 0 HG22 THR A 72 -8.941 5.555 -6.823 1.00 0.00 H new ATOM 0 HG23 THR A 72 -7.487 6.561 -6.622 1.00 0.00 H new