USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 369 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 35 CYS SG : rot 144:sc= 1.52! USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.062 K(o=-11,f=-13) USER MOD Set 1.3: A 54 CYS SG : rot 72:sc= -4.38! USER MOD Set 1.4: A 57 CYS SG : rot -57:sc= -7.73! USER MOD Set 2.1: A 17 CYS SG : rot 153:sc= 0.42 USER MOD Set 2.2: A 20 CYS SG : rot 95:sc= -4.83! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -0.647 K(o=-11,f=-13) USER MOD Set 2.4: A 43 CYS SG : rot -114:sc= -6.31! USER MOD Single : A 16 LYS NZ :NH3+ -179:sc= 0.0166 (180deg=-0.000888) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 41:sc= 0.916 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.545 K(o=-0.55,f=-0.03) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc=-0.00444 USER MOD Single : A 51 ASN : amide:sc= -2.63 K(o=-2.6,f=-3.1!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -109:sc= 0.0225 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.781 -7.865 3.604 1.00 0.65 N ATOM 186 CA GLU A 14 -1.483 -7.516 2.230 1.00 0.98 C ATOM 187 C GLU A 14 -2.510 -8.212 1.358 1.00 1.23 C ATOM 188 O GLU A 14 -2.259 -9.308 0.868 1.00 1.65 O ATOM 189 CB GLU A 14 -0.073 -8.008 1.878 1.00 1.39 C ATOM 190 CG GLU A 14 0.424 -7.497 0.517 1.00 3.24 C ATOM 191 CD GLU A 14 -0.023 -8.352 -0.676 1.00 4.33 C ATOM 192 OE1 GLU A 14 0.494 -9.482 -0.808 1.00 4.39 O ATOM 193 OE2 GLU A 14 -0.809 -7.832 -1.503 1.00 5.77 O ATOM 0 HA GLU A 14 -1.521 -6.437 2.078 1.00 0.98 H new ATOM 0 HB2 GLU A 14 0.621 -7.687 2.655 1.00 1.39 H new ATOM 0 HB3 GLU A 14 -0.066 -9.098 1.874 1.00 1.39 H new ATOM 0 HG2 GLU A 14 0.068 -6.477 0.372 1.00 3.24 H new ATOM 0 HG3 GLU A 14 1.513 -7.456 0.532 1.00 3.24 H new ATOM 200 N GLU A 15 -3.691 -7.625 1.184 1.00 1.57 N ATOM 201 CA GLU A 15 -4.688 -8.280 0.375 1.00 1.90 C ATOM 202 C GLU A 15 -4.686 -7.729 -1.051 1.00 1.88 C ATOM 203 O GLU A 15 -5.690 -7.194 -1.517 1.00 3.12 O ATOM 204 CB GLU A 15 -6.049 -8.393 1.085 1.00 2.15 C ATOM 205 CG GLU A 15 -6.663 -9.663 0.485 1.00 2.27 C ATOM 206 CD GLU A 15 -8.000 -10.150 1.009 1.00 2.80 C ATOM 207 OE1 GLU A 15 -8.475 -9.658 2.053 1.00 3.57 O ATOM 208 OE2 GLU A 15 -8.485 -11.074 0.310 1.00 3.18 O ATOM 0 H GLU A 15 -3.966 -6.727 1.582 1.00 1.57 H new ATOM 0 HA GLU A 15 -4.418 -9.328 0.248 1.00 1.90 H new ATOM 0 HB2 GLU A 15 -5.932 -8.476 2.166 1.00 2.15 H new ATOM 0 HB3 GLU A 15 -6.673 -7.519 0.898 1.00 2.15 H new ATOM 0 HG2 GLU A 15 -6.768 -9.503 -0.588 1.00 2.27 H new ATOM 0 HG3 GLU A 15 -5.943 -10.471 0.617 1.00 2.27 H new ATOM 215 N LYS A 16 -3.572 -7.989 -1.757 1.00 1.09 N ATOM 216 CA LYS A 16 -3.304 -7.707 -3.169 1.00 0.80 C ATOM 217 C LYS A 16 -3.073 -6.203 -3.325 1.00 0.59 C ATOM 218 O LYS A 16 -3.639 -5.391 -2.590 1.00 0.74 O ATOM 219 CB LYS A 16 -4.416 -8.249 -4.093 1.00 0.79 C ATOM 220 CG LYS A 16 -4.648 -9.777 -4.028 1.00 2.05 C ATOM 221 CD LYS A 16 -5.303 -10.240 -2.728 1.00 3.35 C ATOM 222 CE LYS A 16 -5.923 -11.642 -2.800 1.00 4.78 C ATOM 223 NZ LYS A 16 -6.590 -12.031 -1.528 1.00 6.02 N ATOM 0 H LYS A 16 -2.772 -8.440 -1.313 1.00 1.09 H new ATOM 0 HA LYS A 16 -2.403 -8.234 -3.485 1.00 0.80 H new ATOM 0 HB2 LYS A 16 -5.350 -7.746 -3.843 1.00 0.79 H new ATOM 0 HB3 LYS A 16 -4.174 -7.979 -5.121 1.00 0.79 H new ATOM 0 HG2 LYS A 16 -5.274 -10.077 -4.868 1.00 2.05 H new ATOM 0 HG3 LYS A 16 -3.692 -10.287 -4.145 1.00 2.05 H new ATOM 0 HD2 LYS A 16 -4.557 -10.225 -1.933 1.00 3.35 H new ATOM 0 HD3 LYS A 16 -6.078 -9.526 -2.451 1.00 3.35 H new ATOM 0 HE2 LYS A 16 -6.649 -11.675 -3.613 1.00 4.78 H new ATOM 0 HE3 LYS A 16 -5.146 -12.369 -3.037 1.00 4.78 H new ATOM 0 HZ1 LYS A 16 -6.979 -12.991 -1.619 1.00 6.02 H new ATOM 0 HZ2 LYS A 16 -5.898 -12.010 -0.752 1.00 6.02 H new ATOM 0 HZ3 LYS A 16 -7.361 -11.364 -1.322 1.00 6.02 H new ATOM 237 N CYS A 17 -2.224 -5.791 -4.269 1.00 0.43 N ATOM 238 CA CYS A 17 -1.956 -4.385 -4.427 1.00 0.32 C ATOM 239 C CYS A 17 -3.205 -3.747 -5.021 1.00 0.33 C ATOM 240 O CYS A 17 -3.823 -4.249 -5.957 1.00 0.43 O ATOM 241 CB CYS A 17 -0.725 -4.128 -5.299 1.00 0.34 C ATOM 242 SG CYS A 17 0.119 -2.557 -4.904 1.00 0.45 S ATOM 0 H CYS A 17 -1.727 -6.404 -4.915 1.00 0.43 H new ATOM 0 HA CYS A 17 -1.726 -3.941 -3.458 1.00 0.32 H new ATOM 0 HB2 CYS A 17 -0.022 -4.952 -5.176 1.00 0.34 H new ATOM 0 HB3 CYS A 17 -1.025 -4.119 -6.347 1.00 0.34 H new ATOM 0 HG CYS A 17 1.378 -2.651 -5.214 1.00 0.45 H new ATOM 247 N THR A 18 -3.559 -2.596 -4.485 1.00 0.31 N ATOM 248 CA THR A 18 -4.751 -1.887 -4.913 1.00 0.33 C ATOM 249 C THR A 18 -4.344 -0.564 -5.539 1.00 0.32 C ATOM 250 O THR A 18 -5.052 -0.040 -6.390 1.00 0.38 O ATOM 251 CB THR A 18 -5.768 -1.847 -3.773 1.00 0.45 C ATOM 252 OG1 THR A 18 -7.068 -2.056 -4.277 1.00 1.53 O ATOM 253 CG2 THR A 18 -5.753 -0.535 -3.012 1.00 1.15 C ATOM 0 H THR A 18 -3.034 -2.128 -3.746 1.00 0.31 H new ATOM 0 HA THR A 18 -5.287 -2.404 -5.709 1.00 0.33 H new ATOM 0 HB THR A 18 -5.485 -2.641 -3.082 1.00 0.45 H new ATOM 0 HG1 THR A 18 -7.713 -2.030 -3.539 1.00 1.53 H new ATOM 0 HG21 THR A 18 -6.496 -0.568 -2.216 1.00 1.15 H new ATOM 0 HG22 THR A 18 -4.765 -0.376 -2.580 1.00 1.15 H new ATOM 0 HG23 THR A 18 -5.987 0.283 -3.693 1.00 1.15 H new ATOM 261 N ILE A 19 -3.149 -0.065 -5.213 1.00 0.30 N ATOM 262 CA ILE A 19 -2.587 1.066 -5.912 1.00 0.36 C ATOM 263 C ILE A 19 -2.205 0.635 -7.325 1.00 0.40 C ATOM 264 O ILE A 19 -2.438 1.377 -8.273 1.00 0.48 O ATOM 265 CB ILE A 19 -1.402 1.592 -5.092 1.00 0.40 C ATOM 266 CG1 ILE A 19 -1.895 2.205 -3.767 1.00 0.42 C ATOM 267 CG2 ILE A 19 -0.619 2.650 -5.855 1.00 0.50 C ATOM 268 CD1 ILE A 19 -1.884 1.213 -2.609 1.00 0.34 C ATOM 0 H ILE A 19 -2.561 -0.435 -4.467 1.00 0.30 H new ATOM 0 HA ILE A 19 -3.302 1.882 -6.017 1.00 0.36 H new ATOM 0 HB ILE A 19 -0.748 0.743 -4.893 1.00 0.40 H new ATOM 0 HG12 ILE A 19 -1.267 3.059 -3.512 1.00 0.42 H new ATOM 0 HG13 ILE A 19 -2.908 2.584 -3.903 1.00 0.42 H new ATOM 0 HG21 ILE A 19 0.213 2.999 -5.243 1.00 0.50 H new ATOM 0 HG22 ILE A 19 -0.234 2.221 -6.780 1.00 0.50 H new ATOM 0 HG23 ILE A 19 -1.274 3.489 -6.090 1.00 0.50 H new ATOM 0 HD11 ILE A 19 -2.242 1.705 -1.705 1.00 0.34 H new ATOM 0 HD12 ILE A 19 -2.534 0.371 -2.845 1.00 0.34 H new ATOM 0 HD13 ILE A 19 -0.868 0.853 -2.448 1.00 0.34 H new ATOM 280 N CYS A 20 -1.660 -0.577 -7.481 1.00 0.40 N ATOM 281 CA CYS A 20 -1.342 -1.082 -8.813 1.00 0.46 C ATOM 282 C CYS A 20 -2.563 -1.747 -9.469 1.00 0.34 C ATOM 283 O CYS A 20 -2.409 -2.379 -10.510 1.00 0.38 O ATOM 284 CB CYS A 20 -0.194 -2.092 -8.734 1.00 0.65 C ATOM 285 SG CYS A 20 1.318 -1.329 -8.078 1.00 0.92 S ATOM 0 H CYS A 20 -1.435 -1.212 -6.715 1.00 0.40 H new ATOM 0 HA CYS A 20 -1.043 -0.231 -9.426 1.00 0.46 H new ATOM 0 HB2 CYS A 20 -0.486 -2.928 -8.099 1.00 0.65 H new ATOM 0 HB3 CYS A 20 0.003 -2.499 -9.726 1.00 0.65 H new ATOM 0 HG CYS A 20 1.384 -1.530 -6.795 1.00 0.92 H new ATOM 290 N LEU A 21 -3.755 -1.646 -8.864 1.00 0.29 N ATOM 291 CA LEU A 21 -4.969 -2.363 -9.265 1.00 0.33 C ATOM 292 C LEU A 21 -4.688 -3.799 -9.745 1.00 0.40 C ATOM 293 O LEU A 21 -5.192 -4.229 -10.780 1.00 0.71 O ATOM 294 CB LEU A 21 -5.791 -1.566 -10.280 1.00 0.40 C ATOM 295 CG LEU A 21 -6.681 -0.519 -9.605 1.00 0.56 C ATOM 296 CD1 LEU A 21 -5.930 0.782 -9.348 1.00 0.82 C ATOM 297 CD2 LEU A 21 -7.895 -0.223 -10.488 1.00 0.90 C ATOM 0 H LEU A 21 -3.903 -1.042 -8.055 1.00 0.29 H new ATOM 0 HA LEU A 21 -5.576 -2.462 -8.365 1.00 0.33 H new ATOM 0 HB2 LEU A 21 -5.119 -1.072 -10.982 1.00 0.40 H new ATOM 0 HB3 LEU A 21 -6.412 -2.249 -10.860 1.00 0.40 H new ATOM 0 HG LEU A 21 -6.998 -0.929 -8.646 1.00 0.56 H new ATOM 0 HD11 LEU A 21 -6.597 1.498 -8.868 1.00 0.82 H new ATOM 0 HD12 LEU A 21 -5.077 0.588 -8.697 1.00 0.82 H new ATOM 0 HD13 LEU A 21 -5.578 1.192 -10.295 1.00 0.82 H new ATOM 0 HD21 LEU A 21 -8.525 0.523 -10.003 1.00 0.90 H new ATOM 0 HD22 LEU A 21 -7.559 0.158 -11.452 1.00 0.90 H new ATOM 0 HD23 LEU A 21 -8.467 -1.138 -10.639 1.00 0.90 H new ATOM 309 N SER A 22 -3.881 -4.553 -9.001 1.00 0.41 N ATOM 310 CA SER A 22 -3.467 -5.907 -9.370 1.00 0.48 C ATOM 311 C SER A 22 -2.728 -6.569 -8.210 1.00 0.46 C ATOM 312 O SER A 22 -2.193 -5.898 -7.337 1.00 0.36 O ATOM 313 CB SER A 22 -2.532 -5.875 -10.589 1.00 0.56 C ATOM 314 OG SER A 22 -3.271 -5.956 -11.789 1.00 1.46 O ATOM 0 H SER A 22 -3.491 -4.237 -8.113 1.00 0.41 H new ATOM 0 HA SER A 22 -4.365 -6.475 -9.613 1.00 0.48 H new ATOM 0 HB2 SER A 22 -1.945 -4.956 -10.579 1.00 0.56 H new ATOM 0 HB3 SER A 22 -1.827 -6.704 -10.534 1.00 0.56 H new ATOM 0 HG SER A 22 -4.075 -5.400 -11.716 1.00 1.46 H new ATOM 320 N ILE A 23 -2.656 -7.900 -8.212 1.00 0.61 N ATOM 321 CA ILE A 23 -1.888 -8.650 -7.241 1.00 0.60 C ATOM 322 C ILE A 23 -0.458 -8.147 -7.137 1.00 0.56 C ATOM 323 O ILE A 23 0.115 -7.649 -8.105 1.00 0.57 O ATOM 324 CB ILE A 23 -1.983 -10.150 -7.531 1.00 0.70 C ATOM 325 CG1 ILE A 23 -1.628 -10.597 -8.952 1.00 0.78 C ATOM 326 CG2 ILE A 23 -3.423 -10.583 -7.294 1.00 0.78 C ATOM 327 CD1 ILE A 23 -0.143 -10.867 -9.093 1.00 2.07 C ATOM 0 H ILE A 23 -3.136 -8.485 -8.896 1.00 0.61 H new ATOM 0 HA ILE A 23 -2.322 -8.487 -6.255 1.00 0.60 H new ATOM 0 HB ILE A 23 -1.245 -10.607 -6.871 1.00 0.70 H new ATOM 0 HG12 ILE A 23 -2.188 -11.498 -9.202 1.00 0.78 H new ATOM 0 HG13 ILE A 23 -1.928 -9.827 -9.663 1.00 0.78 H new ATOM 0 HG21 ILE A 23 -3.520 -11.650 -7.494 1.00 0.78 H new ATOM 0 HG22 ILE A 23 -3.698 -10.381 -6.259 1.00 0.78 H new ATOM 0 HG23 ILE A 23 -4.084 -10.028 -7.960 1.00 0.78 H new ATOM 0 HD11 ILE A 23 0.074 -11.182 -10.114 1.00 2.07 H new ATOM 0 HD12 ILE A 23 0.415 -9.958 -8.867 1.00 2.07 H new ATOM 0 HD13 ILE A 23 0.151 -11.655 -8.400 1.00 2.07 H new ATOM 339 N LEU A 24 0.113 -8.262 -5.936 1.00 0.55 N ATOM 340 CA LEU A 24 1.525 -7.998 -5.783 1.00 0.52 C ATOM 341 C LEU A 24 2.362 -8.968 -6.607 1.00 0.64 C ATOM 342 O LEU A 24 1.923 -10.051 -6.984 1.00 0.74 O ATOM 343 CB LEU A 24 1.921 -8.097 -4.312 1.00 0.52 C ATOM 344 CG LEU A 24 1.827 -6.769 -3.561 1.00 0.38 C ATOM 345 CD1 LEU A 24 2.451 -6.957 -2.184 1.00 0.61 C ATOM 346 CD2 LEU A 24 2.603 -5.624 -4.210 1.00 0.52 C ATOM 0 H LEU A 24 -0.375 -8.530 -5.081 1.00 0.55 H new ATOM 0 HA LEU A 24 1.718 -6.988 -6.145 1.00 0.52 H new ATOM 0 HB2 LEU A 24 1.280 -8.829 -3.820 1.00 0.52 H new ATOM 0 HB3 LEU A 24 2.942 -8.472 -4.244 1.00 0.52 H new ATOM 0 HG LEU A 24 0.769 -6.507 -3.548 1.00 0.38 H new ATOM 0 HD11 LEU A 24 2.396 -6.021 -1.628 1.00 0.61 H new ATOM 0 HD12 LEU A 24 1.910 -7.733 -1.642 1.00 0.61 H new ATOM 0 HD13 LEU A 24 3.495 -7.252 -2.295 1.00 0.61 H new ATOM 0 HD21 LEU A 24 2.483 -4.719 -3.614 1.00 0.52 H new ATOM 0 HD22 LEU A 24 3.660 -5.885 -4.264 1.00 0.52 H new ATOM 0 HD23 LEU A 24 2.220 -5.449 -5.216 1.00 0.52 H new ATOM 410 N ASP A 29 11.657 -4.777 -2.847 1.00 0.50 N ATOM 411 CA ASP A 29 11.295 -4.777 -1.443 1.00 0.47 C ATOM 412 C ASP A 29 9.939 -4.098 -1.283 1.00 0.49 C ATOM 413 O ASP A 29 9.607 -3.162 -2.015 1.00 0.59 O ATOM 414 CB ASP A 29 12.370 -4.074 -0.603 1.00 0.72 C ATOM 415 CG ASP A 29 12.590 -4.834 0.700 1.00 1.20 C ATOM 416 OD1 ASP A 29 11.563 -5.176 1.329 1.00 2.36 O ATOM 417 OD2 ASP A 29 13.769 -5.063 1.047 1.00 1.95 O ATOM 0 HA ASP A 29 11.226 -5.804 -1.084 1.00 0.47 H new ATOM 0 HB2 ASP A 29 13.303 -4.018 -1.164 1.00 0.72 H new ATOM 0 HB3 ASP A 29 12.065 -3.050 -0.390 1.00 0.72 H new ATOM 422 N VAL A 30 9.138 -4.549 -0.323 1.00 0.51 N ATOM 423 CA VAL A 30 7.815 -4.003 -0.096 1.00 0.48 C ATOM 424 C VAL A 30 7.837 -3.040 1.085 1.00 0.44 C ATOM 425 O VAL A 30 8.869 -2.845 1.729 1.00 0.55 O ATOM 426 CB VAL A 30 6.808 -5.129 0.103 1.00 0.62 C ATOM 427 CG1 VAL A 30 6.530 -5.832 -1.216 1.00 0.73 C ATOM 428 CG2 VAL A 30 7.273 -6.134 1.142 1.00 0.72 C ATOM 0 H VAL A 30 9.392 -5.302 0.316 1.00 0.51 H new ATOM 0 HA VAL A 30 7.503 -3.436 -0.973 1.00 0.48 H new ATOM 0 HB VAL A 30 5.887 -4.677 0.472 1.00 0.62 H new ATOM 0 HG11 VAL A 30 5.809 -6.634 -1.056 1.00 0.73 H new ATOM 0 HG12 VAL A 30 6.125 -5.116 -1.931 1.00 0.73 H new ATOM 0 HG13 VAL A 30 7.457 -6.251 -1.608 1.00 0.73 H new ATOM 0 HG21 VAL A 30 6.524 -6.918 1.250 1.00 0.72 H new ATOM 0 HG22 VAL A 30 8.217 -6.576 0.824 1.00 0.72 H new ATOM 0 HG23 VAL A 30 7.412 -5.630 2.099 1.00 0.72 H new ATOM 438 N ARG A 31 6.701 -2.406 1.384 1.00 0.39 N ATOM 439 CA ARG A 31 6.640 -1.548 2.557 1.00 0.43 C ATOM 440 C ARG A 31 5.228 -1.417 3.095 1.00 0.46 C ATOM 441 O ARG A 31 4.258 -1.325 2.345 1.00 0.49 O ATOM 442 CB ARG A 31 7.241 -0.171 2.265 1.00 0.42 C ATOM 443 CG ARG A 31 8.110 0.352 3.410 1.00 0.56 C ATOM 444 CD ARG A 31 9.377 -0.504 3.484 1.00 1.37 C ATOM 445 NE ARG A 31 10.411 0.096 4.330 1.00 1.76 N ATOM 446 CZ ARG A 31 11.656 -0.391 4.412 1.00 2.43 C ATOM 447 NH1 ARG A 31 11.980 -1.507 3.755 1.00 3.11 N ATOM 448 NH2 ARG A 31 12.566 0.246 5.150 1.00 2.77 N ATOM 0 H ARG A 31 5.837 -2.470 0.845 1.00 0.39 H new ATOM 0 HA ARG A 31 7.239 -2.026 3.332 1.00 0.43 H new ATOM 0 HB2 ARG A 31 7.840 -0.227 1.356 1.00 0.42 H new ATOM 0 HB3 ARG A 31 6.436 0.538 2.073 1.00 0.42 H new ATOM 0 HG2 ARG A 31 8.368 1.398 3.243 1.00 0.56 H new ATOM 0 HG3 ARG A 31 7.565 0.305 4.352 1.00 0.56 H new ATOM 0 HD2 ARG A 31 9.123 -1.491 3.871 1.00 1.37 H new ATOM 0 HD3 ARG A 31 9.773 -0.648 2.479 1.00 1.37 H new ATOM 0 HE ARG A 31 10.173 0.921 4.881 1.00 1.76 H new ATOM 0 HH11 ARG A 31 11.280 -1.988 3.191 1.00 3.11 H new ATOM 0 HH12 ARG A 31 12.928 -1.878 3.817 1.00 3.11 H new ATOM 0 HH21 ARG A 31 12.312 1.099 5.648 1.00 2.77 H new ATOM 0 HH22 ARG A 31 13.516 -0.120 5.216 1.00 2.77 H new ATOM 462 N ARG A 32 5.121 -1.428 4.422 1.00 0.57 N ATOM 463 CA ARG A 32 3.853 -1.311 5.111 1.00 0.68 C ATOM 464 C ARG A 32 3.493 0.160 5.191 1.00 0.41 C ATOM 465 O ARG A 32 4.375 0.970 5.477 1.00 0.46 O ATOM 466 CB ARG A 32 3.991 -1.969 6.490 1.00 1.19 C ATOM 467 CG ARG A 32 2.646 -2.511 6.964 1.00 1.46 C ATOM 468 CD ARG A 32 2.833 -3.459 8.140 1.00 2.08 C ATOM 469 NE ARG A 32 3.055 -2.756 9.406 1.00 2.86 N ATOM 470 CZ ARG A 32 3.118 -3.411 10.569 1.00 3.50 C ATOM 471 NH1 ARG A 32 3.207 -4.738 10.583 1.00 3.85 N ATOM 472 NH2 ARG A 32 3.059 -2.742 11.719 1.00 4.43 N ATOM 0 H ARG A 32 5.922 -1.519 5.047 1.00 0.57 H new ATOM 0 HA ARG A 32 3.046 -1.821 4.584 1.00 0.68 H new ATOM 0 HB2 ARG A 32 4.719 -2.779 6.441 1.00 1.19 H new ATOM 0 HB3 ARG A 32 4.370 -1.243 7.209 1.00 1.19 H new ATOM 0 HG2 ARG A 32 1.998 -1.685 7.256 1.00 1.46 H new ATOM 0 HG3 ARG A 32 2.149 -3.032 6.146 1.00 1.46 H new ATOM 0 HD2 ARG A 32 1.952 -4.094 8.232 1.00 2.08 H new ATOM 0 HD3 ARG A 32 3.680 -4.115 7.941 1.00 2.08 H new ATOM 0 HE ARG A 32 3.164 -1.742 9.400 1.00 2.86 H new ATOM 0 HH11 ARG A 32 3.227 -5.257 9.705 1.00 3.85 H new ATOM 0 HH12 ARG A 32 3.255 -5.237 11.472 1.00 3.85 H new ATOM 0 HH21 ARG A 32 2.965 -1.726 11.714 1.00 4.43 H new ATOM 0 HH22 ARG A 32 3.107 -3.245 12.605 1.00 4.43 H new ATOM 486 N LEU A 33 2.235 0.531 4.944 1.00 0.36 N ATOM 487 CA LEU A 33 1.857 1.900 5.269 1.00 0.43 C ATOM 488 C LEU A 33 1.818 1.989 6.791 1.00 0.50 C ATOM 489 O LEU A 33 1.532 0.989 7.452 1.00 0.53 O ATOM 490 CB LEU A 33 0.517 2.373 4.683 1.00 0.59 C ATOM 491 CG LEU A 33 0.093 1.718 3.378 1.00 0.69 C ATOM 492 CD1 LEU A 33 -0.764 0.480 3.650 1.00 1.08 C ATOM 493 CD2 LEU A 33 -0.666 2.728 2.514 1.00 1.13 C ATOM 0 H LEU A 33 1.504 -0.057 4.545 1.00 0.36 H new ATOM 0 HA LEU A 33 2.594 2.562 4.814 1.00 0.43 H new ATOM 0 HB2 LEU A 33 -0.263 2.199 5.424 1.00 0.59 H new ATOM 0 HB3 LEU A 33 0.572 3.450 4.525 1.00 0.59 H new ATOM 0 HG LEU A 33 0.983 1.396 2.838 1.00 0.69 H new ATOM 0 HD11 LEU A 33 -1.057 0.026 2.704 1.00 1.08 H new ATOM 0 HD12 LEU A 33 -0.190 -0.239 4.235 1.00 1.08 H new ATOM 0 HD13 LEU A 33 -1.656 0.770 4.205 1.00 1.08 H new ATOM 0 HD21 LEU A 33 -0.968 2.254 1.580 1.00 1.13 H new ATOM 0 HD22 LEU A 33 -1.551 3.072 3.049 1.00 1.13 H new ATOM 0 HD23 LEU A 33 -0.020 3.579 2.297 1.00 1.13 H new ATOM 505 N PRO A 34 2.025 3.177 7.366 1.00 0.73 N ATOM 506 CA PRO A 34 1.978 3.336 8.806 1.00 0.94 C ATOM 507 C PRO A 34 0.603 3.014 9.413 1.00 0.90 C ATOM 508 O PRO A 34 0.497 2.955 10.634 1.00 1.09 O ATOM 509 CB PRO A 34 2.457 4.763 9.092 1.00 1.21 C ATOM 510 CG PRO A 34 2.509 5.489 7.743 1.00 1.18 C ATOM 511 CD PRO A 34 2.406 4.397 6.679 1.00 0.90 C ATOM 0 HA PRO A 34 2.629 2.611 9.294 1.00 0.94 H new ATOM 0 HB2 PRO A 34 1.778 5.269 9.778 1.00 1.21 H new ATOM 0 HB3 PRO A 34 3.439 4.754 9.565 1.00 1.21 H new ATOM 0 HG2 PRO A 34 1.690 6.203 7.651 1.00 1.18 H new ATOM 0 HG3 PRO A 34 3.436 6.052 7.637 1.00 1.18 H new ATOM 0 HD2 PRO A 34 1.667 4.662 5.923 1.00 0.90 H new ATOM 0 HD3 PRO A 34 3.358 4.269 6.163 1.00 0.90 H new ATOM 519 N CYS A 35 -0.447 2.795 8.604 1.00 0.74 N ATOM 520 CA CYS A 35 -1.769 2.483 9.126 1.00 0.77 C ATOM 521 C CYS A 35 -1.833 1.086 9.750 1.00 0.83 C ATOM 522 O CYS A 35 -2.533 0.945 10.746 1.00 1.17 O ATOM 523 CB CYS A 35 -2.851 2.655 8.045 1.00 0.84 C ATOM 524 SG CYS A 35 -2.959 1.315 6.817 1.00 1.63 S ATOM 0 H CYS A 35 -0.396 2.831 7.586 1.00 0.74 H new ATOM 0 HA CYS A 35 -1.969 3.198 9.924 1.00 0.77 H new ATOM 0 HB2 CYS A 35 -3.819 2.751 8.537 1.00 0.84 H new ATOM 0 HB3 CYS A 35 -2.667 3.592 7.519 1.00 0.84 H new ATOM 0 HG CYS A 35 -4.204 1.118 6.498 1.00 1.63 H new ATOM 529 N MET A 36 -1.187 0.079 9.135 1.00 0.63 N ATOM 530 CA MET A 36 -1.140 -1.349 9.467 1.00 0.70 C ATOM 531 C MET A 36 -1.048 -2.219 8.201 1.00 0.59 C ATOM 532 O MET A 36 -0.364 -3.240 8.207 1.00 0.80 O ATOM 533 CB MET A 36 -2.339 -1.796 10.305 1.00 0.78 C ATOM 534 CG MET A 36 -2.085 -1.645 11.811 1.00 2.26 C ATOM 535 SD MET A 36 -3.579 -1.670 12.835 1.00 3.17 S ATOM 536 CE MET A 36 -2.805 -1.282 14.425 1.00 4.88 C ATOM 0 H MET A 36 -0.626 0.271 8.305 1.00 0.63 H new ATOM 0 HA MET A 36 -0.239 -1.487 10.064 1.00 0.70 H new ATOM 0 HB2 MET A 36 -3.214 -1.209 10.026 1.00 0.78 H new ATOM 0 HB3 MET A 36 -2.569 -2.837 10.080 1.00 0.78 H new ATOM 0 HG2 MET A 36 -1.424 -2.448 12.137 1.00 2.26 H new ATOM 0 HG3 MET A 36 -1.557 -0.707 11.985 1.00 2.26 H new ATOM 0 HE1 MET A 36 -3.568 -1.250 15.203 1.00 4.88 H new ATOM 0 HE2 MET A 36 -2.070 -2.049 14.669 1.00 4.88 H new ATOM 0 HE3 MET A 36 -2.310 -0.313 14.362 1.00 4.88 H new ATOM 546 N HIS A 37 -1.785 -1.862 7.145 1.00 0.45 N ATOM 547 CA HIS A 37 -1.865 -2.620 5.897 1.00 0.45 C ATOM 548 C HIS A 37 -0.536 -2.585 5.121 1.00 0.44 C ATOM 549 O HIS A 37 0.302 -1.718 5.372 1.00 0.62 O ATOM 550 CB HIS A 37 -3.019 -2.054 5.051 1.00 0.45 C ATOM 551 CG HIS A 37 -4.389 -2.296 5.653 1.00 0.53 C ATOM 552 ND1 HIS A 37 -5.224 -1.415 6.365 1.00 0.53 N ATOM 553 CD2 HIS A 37 -5.015 -3.504 5.574 1.00 0.77 C ATOM 554 CE1 HIS A 37 -6.298 -2.136 6.718 1.00 0.71 C ATOM 555 NE2 HIS A 37 -6.202 -3.396 6.258 1.00 0.85 N ATOM 0 H HIS A 37 -2.356 -1.017 7.136 1.00 0.45 H new ATOM 0 HA HIS A 37 -2.059 -3.667 6.128 1.00 0.45 H new ATOM 0 HB2 HIS A 37 -2.872 -0.982 4.923 1.00 0.45 H new ATOM 0 HB3 HIS A 37 -2.984 -2.502 4.058 1.00 0.45 H new ATOM 0 HD2 HIS A 37 -4.646 -4.384 5.067 1.00 0.77 H new ATOM 0 HE1 HIS A 37 -7.129 -1.756 7.294 1.00 0.71 H new ATOM 0 HE2 HIS A 37 -6.888 -4.139 6.393 1.00 0.85 H new ATOM 563 N LEU A 38 -0.339 -3.482 4.143 1.00 0.30 N ATOM 564 CA LEU A 38 0.930 -3.648 3.421 1.00 0.31 C ATOM 565 C LEU A 38 0.730 -3.524 1.915 1.00 0.32 C ATOM 566 O LEU A 38 -0.328 -3.876 1.404 1.00 0.33 O ATOM 567 CB LEU A 38 1.536 -5.014 3.774 1.00 0.35 C ATOM 568 CG LEU A 38 2.845 -5.430 3.078 1.00 0.49 C ATOM 569 CD1 LEU A 38 3.986 -4.523 3.521 1.00 1.61 C ATOM 570 CD2 LEU A 38 3.266 -6.858 3.437 1.00 2.29 C ATOM 0 H LEU A 38 -1.068 -4.122 3.827 1.00 0.30 H new ATOM 0 HA LEU A 38 1.614 -2.856 3.725 1.00 0.31 H new ATOM 0 HB2 LEU A 38 1.710 -5.033 4.850 1.00 0.35 H new ATOM 0 HB3 LEU A 38 0.787 -5.776 3.559 1.00 0.35 H new ATOM 0 HG LEU A 38 2.655 -5.357 2.007 1.00 0.49 H new ATOM 0 HD11 LEU A 38 4.907 -4.827 3.023 1.00 1.61 H new ATOM 0 HD12 LEU A 38 3.754 -3.491 3.257 1.00 1.61 H new ATOM 0 HD13 LEU A 38 4.115 -4.602 4.600 1.00 1.61 H new ATOM 0 HD21 LEU A 38 4.194 -7.104 2.921 1.00 2.29 H new ATOM 0 HD22 LEU A 38 3.418 -6.933 4.514 1.00 2.29 H new ATOM 0 HD23 LEU A 38 2.486 -7.555 3.132 1.00 2.29 H new ATOM 582 N PHE A 39 1.765 -3.036 1.221 1.00 0.34 N ATOM 583 CA PHE A 39 1.781 -2.833 -0.230 1.00 0.34 C ATOM 584 C PHE A 39 3.209 -2.910 -0.771 1.00 0.33 C ATOM 585 O PHE A 39 4.148 -3.150 -0.020 1.00 0.34 O ATOM 586 CB PHE A 39 1.170 -1.462 -0.565 1.00 0.34 C ATOM 587 CG PHE A 39 -0.335 -1.461 -0.491 1.00 0.32 C ATOM 588 CD1 PHE A 39 -1.071 -2.321 -1.320 1.00 1.48 C ATOM 589 CD2 PHE A 39 -0.994 -0.655 0.446 1.00 1.40 C ATOM 590 CE1 PHE A 39 -2.472 -2.367 -1.224 1.00 1.46 C ATOM 591 CE2 PHE A 39 -2.389 -0.719 0.561 1.00 1.42 C ATOM 592 CZ PHE A 39 -3.132 -1.544 -0.303 1.00 0.31 C ATOM 0 H PHE A 39 2.640 -2.764 1.668 1.00 0.34 H new ATOM 0 HA PHE A 39 1.192 -3.621 -0.699 1.00 0.34 H new ATOM 0 HB2 PHE A 39 1.564 -0.715 0.125 1.00 0.34 H new ATOM 0 HB3 PHE A 39 1.480 -1.166 -1.567 1.00 0.34 H new ATOM 0 HD1 PHE A 39 -0.559 -2.949 -2.034 1.00 1.48 H new ATOM 0 HD2 PHE A 39 -0.429 0.014 1.078 1.00 1.40 H new ATOM 0 HE1 PHE A 39 -3.037 -3.034 -1.858 1.00 1.46 H new ATOM 0 HE2 PHE A 39 -2.895 -0.134 1.315 1.00 1.42 H new ATOM 0 HZ PHE A 39 -4.211 -1.543 -0.256 1.00 0.31 H new ATOM 602 N HIS A 40 3.394 -2.677 -2.078 1.00 0.34 N ATOM 603 CA HIS A 40 4.723 -2.418 -2.617 1.00 0.35 C ATOM 604 C HIS A 40 5.278 -1.173 -1.943 1.00 0.30 C ATOM 605 O HIS A 40 4.562 -0.196 -1.750 1.00 0.25 O ATOM 606 CB HIS A 40 4.699 -2.103 -4.115 1.00 0.44 C ATOM 607 CG HIS A 40 4.554 -3.216 -5.106 1.00 0.43 C ATOM 608 ND1 HIS A 40 3.534 -3.268 -6.057 1.00 0.45 N ATOM 609 CD2 HIS A 40 5.538 -4.108 -5.426 1.00 0.51 C ATOM 610 CE1 HIS A 40 3.928 -4.190 -6.951 1.00 0.56 C ATOM 611 NE2 HIS A 40 5.109 -4.728 -6.580 1.00 0.60 N ATOM 0 H HIS A 40 2.645 -2.664 -2.770 1.00 0.34 H new ATOM 0 HA HIS A 40 5.318 -3.314 -2.442 1.00 0.35 H new ATOM 0 HB2 HIS A 40 3.880 -1.405 -4.288 1.00 0.44 H new ATOM 0 HB3 HIS A 40 5.623 -1.575 -4.351 1.00 0.44 H new ATOM 0 HD2 HIS A 40 6.457 -4.289 -4.889 1.00 0.51 H new ATOM 0 HE1 HIS A 40 3.378 -4.462 -7.840 1.00 0.56 H new ATOM 0 HE2 HIS A 40 5.603 -5.472 -7.073 1.00 0.60 H new ATOM 619 N GLN A 41 6.586 -1.166 -1.719 1.00 0.37 N ATOM 620 CA GLN A 41 7.320 0.009 -1.296 1.00 0.34 C ATOM 621 C GLN A 41 7.143 1.118 -2.313 1.00 0.34 C ATOM 622 O GLN A 41 6.648 2.195 -2.002 1.00 0.31 O ATOM 623 CB GLN A 41 8.799 -0.390 -1.195 1.00 0.37 C ATOM 624 CG GLN A 41 9.787 0.706 -0.777 1.00 0.50 C ATOM 625 CD GLN A 41 11.215 0.420 -1.260 1.00 1.26 C ATOM 626 OE1 GLN A 41 12.050 1.314 -1.244 1.00 2.04 O ATOM 627 NE2 GLN A 41 11.516 -0.798 -1.699 1.00 2.22 N ATOM 0 H GLN A 41 7.172 -1.993 -1.829 1.00 0.37 H new ATOM 0 HA GLN A 41 6.956 0.372 -0.335 1.00 0.34 H new ATOM 0 HB2 GLN A 41 8.881 -1.210 -0.482 1.00 0.37 H new ATOM 0 HB3 GLN A 41 9.113 -0.778 -2.164 1.00 0.37 H new ATOM 0 HG2 GLN A 41 9.455 1.663 -1.179 1.00 0.50 H new ATOM 0 HG3 GLN A 41 9.785 0.798 0.309 1.00 0.50 H new ATOM 0 HE21 GLN A 41 10.804 -1.529 -1.704 1.00 2.22 H new ATOM 0 HE22 GLN A 41 12.459 -1.002 -2.031 1.00 2.22 H new ATOM 636 N VAL A 42 7.528 0.832 -3.552 1.00 0.41 N ATOM 637 CA VAL A 42 7.491 1.829 -4.611 1.00 0.47 C ATOM 638 C VAL A 42 6.076 2.363 -4.807 1.00 0.45 C ATOM 639 O VAL A 42 5.887 3.498 -5.243 1.00 0.51 O ATOM 640 CB VAL A 42 8.109 1.232 -5.886 1.00 0.59 C ATOM 641 CG1 VAL A 42 7.093 0.703 -6.905 1.00 0.66 C ATOM 642 CG2 VAL A 42 9.037 2.251 -6.553 1.00 0.69 C ATOM 0 H VAL A 42 7.869 -0.083 -3.846 1.00 0.41 H new ATOM 0 HA VAL A 42 8.091 2.696 -4.335 1.00 0.47 H new ATOM 0 HB VAL A 42 8.673 0.361 -5.553 1.00 0.59 H new ATOM 0 HG11 VAL A 42 7.621 0.302 -7.770 1.00 0.66 H new ATOM 0 HG12 VAL A 42 6.495 -0.085 -6.447 1.00 0.66 H new ATOM 0 HG13 VAL A 42 6.440 1.516 -7.223 1.00 0.66 H new ATOM 0 HG21 VAL A 42 9.468 1.815 -7.454 1.00 0.69 H new ATOM 0 HG22 VAL A 42 8.468 3.143 -6.817 1.00 0.69 H new ATOM 0 HG23 VAL A 42 9.836 2.521 -5.863 1.00 0.69 H new ATOM 652 N CYS A 43 5.074 1.551 -4.459 1.00 0.40 N ATOM 653 CA CYS A 43 3.709 2.032 -4.578 1.00 0.39 C ATOM 654 C CYS A 43 3.399 2.972 -3.430 1.00 0.37 C ATOM 655 O CYS A 43 2.732 3.971 -3.647 1.00 0.45 O ATOM 656 CB CYS A 43 2.715 0.894 -4.464 1.00 0.32 C ATOM 657 SG CYS A 43 2.601 0.016 -6.059 1.00 0.35 S ATOM 0 H CYS A 43 5.179 0.599 -4.108 1.00 0.40 H new ATOM 0 HA CYS A 43 3.625 2.522 -5.548 1.00 0.39 H new ATOM 0 HB2 CYS A 43 3.026 0.204 -3.679 1.00 0.32 H new ATOM 0 HB3 CYS A 43 1.736 1.280 -4.180 1.00 0.32 H new ATOM 0 HG CYS A 43 1.415 0.186 -6.564 1.00 0.35 H new ATOM 662 N VAL A 44 3.799 2.641 -2.200 1.00 0.30 N ATOM 663 CA VAL A 44 3.461 3.438 -1.036 1.00 0.30 C ATOM 664 C VAL A 44 3.943 4.871 -1.247 1.00 0.36 C ATOM 665 O VAL A 44 3.322 5.811 -0.760 1.00 0.41 O ATOM 666 CB VAL A 44 4.039 2.751 0.216 1.00 0.27 C ATOM 667 CG1 VAL A 44 5.322 3.386 0.756 1.00 0.30 C ATOM 668 CG2 VAL A 44 2.984 2.716 1.318 1.00 0.30 C ATOM 0 H VAL A 44 4.363 1.817 -1.992 1.00 0.30 H new ATOM 0 HA VAL A 44 2.383 3.504 -0.887 1.00 0.30 H new ATOM 0 HB VAL A 44 4.313 1.744 -0.099 1.00 0.27 H new ATOM 0 HG11 VAL A 44 5.657 2.838 1.637 1.00 0.30 H new ATOM 0 HG12 VAL A 44 6.096 3.349 -0.010 1.00 0.30 H new ATOM 0 HG13 VAL A 44 5.128 4.424 1.027 1.00 0.30 H new ATOM 0 HG21 VAL A 44 3.397 2.229 2.202 1.00 0.30 H new ATOM 0 HG22 VAL A 44 2.687 3.734 1.570 1.00 0.30 H new ATOM 0 HG23 VAL A 44 2.113 2.160 0.971 1.00 0.30 H new ATOM 678 N ASP A 45 5.034 5.008 -2.003 1.00 0.39 N ATOM 679 CA ASP A 45 5.611 6.291 -2.389 1.00 0.48 C ATOM 680 C ASP A 45 4.693 7.024 -3.366 1.00 0.57 C ATOM 681 O ASP A 45 4.038 7.990 -2.979 1.00 0.61 O ATOM 682 CB ASP A 45 7.008 6.083 -2.984 1.00 0.53 C ATOM 683 CG ASP A 45 7.570 7.380 -3.566 1.00 0.73 C ATOM 684 OD1 ASP A 45 7.283 8.443 -2.976 1.00 1.39 O ATOM 685 OD2 ASP A 45 8.255 7.288 -4.608 1.00 2.02 O ATOM 0 H ASP A 45 5.551 4.209 -2.371 1.00 0.39 H new ATOM 0 HA ASP A 45 5.710 6.915 -1.500 1.00 0.48 H new ATOM 0 HB2 ASP A 45 7.681 5.708 -2.213 1.00 0.53 H new ATOM 0 HB3 ASP A 45 6.963 5.323 -3.764 1.00 0.53 H new ATOM 690 N GLN A 46 4.594 6.564 -4.621 1.00 0.62 N ATOM 691 CA GLN A 46 3.798 7.272 -5.626 1.00 0.72 C ATOM 692 C GLN A 46 2.354 7.491 -5.168 1.00 0.71 C ATOM 693 O GLN A 46 1.692 8.440 -5.580 1.00 0.84 O ATOM 694 CB GLN A 46 3.825 6.545 -6.976 1.00 0.77 C ATOM 695 CG GLN A 46 5.214 6.615 -7.619 1.00 1.42 C ATOM 696 CD GLN A 46 5.116 6.436 -9.131 1.00 1.66 C ATOM 697 OE1 GLN A 46 5.009 5.327 -9.637 1.00 2.17 O ATOM 698 NE2 GLN A 46 5.125 7.531 -9.884 1.00 2.62 N ATOM 0 H GLN A 46 5.049 5.716 -4.959 1.00 0.62 H new ATOM 0 HA GLN A 46 4.258 8.252 -5.753 1.00 0.72 H new ATOM 0 HB2 GLN A 46 3.539 5.503 -6.836 1.00 0.77 H new ATOM 0 HB3 GLN A 46 3.089 6.990 -7.646 1.00 0.77 H new ATOM 0 HG2 GLN A 46 5.678 7.574 -7.390 1.00 1.42 H new ATOM 0 HG3 GLN A 46 5.855 5.842 -7.197 1.00 1.42 H new ATOM 0 HE21 GLN A 46 5.215 8.449 -9.448 1.00 2.62 H new ATOM 0 HE22 GLN A 46 5.042 7.454 -10.898 1.00 2.62 H new ATOM 707 N TRP A 47 1.860 6.616 -4.301 1.00 0.58 N ATOM 708 CA TRP A 47 0.583 6.745 -3.653 1.00 0.59 C ATOM 709 C TRP A 47 0.543 7.975 -2.757 1.00 0.67 C ATOM 710 O TRP A 47 -0.308 8.839 -2.954 1.00 0.77 O ATOM 711 CB TRP A 47 0.321 5.454 -2.883 1.00 0.54 C ATOM 712 CG TRP A 47 -1.024 5.329 -2.277 1.00 0.52 C ATOM 713 CD1 TRP A 47 -1.279 4.955 -1.007 1.00 0.60 C ATOM 714 CD2 TRP A 47 -2.312 5.577 -2.905 1.00 0.46 C ATOM 715 NE1 TRP A 47 -2.642 4.931 -0.816 1.00 0.59 N ATOM 716 CE2 TRP A 47 -3.323 5.260 -1.962 1.00 0.49 C ATOM 717 CE3 TRP A 47 -2.735 6.073 -4.153 1.00 0.44 C ATOM 718 CZ2 TRP A 47 -4.685 5.396 -2.244 1.00 0.47 C ATOM 719 CZ3 TRP A 47 -4.094 6.306 -4.415 1.00 0.49 C ATOM 720 CH2 TRP A 47 -5.079 5.934 -3.480 1.00 0.49 C ATOM 0 H TRP A 47 2.363 5.772 -4.028 1.00 0.58 H new ATOM 0 HA TRP A 47 -0.208 6.891 -4.389 1.00 0.59 H new ATOM 0 HB2 TRP A 47 0.475 4.612 -3.558 1.00 0.54 H new ATOM 0 HB3 TRP A 47 1.065 5.367 -2.091 1.00 0.54 H new ATOM 0 HD1 TRP A 47 -0.536 4.714 -0.262 1.00 0.60 H new ATOM 0 HE1 TRP A 47 -3.091 4.697 0.069 1.00 0.59 H new ATOM 0 HE3 TRP A 47 -2.003 6.277 -4.920 1.00 0.44 H new ATOM 0 HZ2 TRP A 47 -5.426 5.091 -1.520 1.00 0.47 H new ATOM 0 HZ3 TRP A 47 -4.387 6.775 -5.343 1.00 0.49 H new ATOM 0 HH2 TRP A 47 -6.126 6.061 -3.711 1.00 0.49 H new ATOM 731 N LEU A 48 1.465 8.066 -1.795 1.00 0.66 N ATOM 732 CA LEU A 48 1.615 9.180 -0.870 1.00 0.70 C ATOM 733 C LEU A 48 1.751 10.538 -1.569 1.00 0.80 C ATOM 734 O LEU A 48 1.490 11.564 -0.947 1.00 0.99 O ATOM 735 CB LEU A 48 2.825 8.914 0.042 1.00 0.60 C ATOM 736 CG LEU A 48 2.430 8.344 1.411 1.00 0.59 C ATOM 737 CD1 LEU A 48 3.703 7.998 2.187 1.00 0.55 C ATOM 738 CD2 LEU A 48 1.617 9.339 2.250 1.00 0.69 C ATOM 0 H LEU A 48 2.154 7.331 -1.637 1.00 0.66 H new ATOM 0 HA LEU A 48 0.701 9.242 -0.280 1.00 0.70 H new ATOM 0 HB2 LEU A 48 3.501 8.217 -0.454 1.00 0.60 H new ATOM 0 HB3 LEU A 48 3.375 9.844 0.187 1.00 0.60 H new ATOM 0 HG LEU A 48 1.811 7.465 1.232 1.00 0.59 H new ATOM 0 HD11 LEU A 48 3.435 7.592 3.162 1.00 0.55 H new ATOM 0 HD12 LEU A 48 4.278 7.258 1.631 1.00 0.55 H new ATOM 0 HD13 LEU A 48 4.303 8.898 2.321 1.00 0.55 H new ATOM 0 HD21 LEU A 48 1.364 8.885 3.208 1.00 0.69 H new ATOM 0 HD22 LEU A 48 2.207 10.239 2.420 1.00 0.69 H new ATOM 0 HD23 LEU A 48 0.702 9.600 1.719 1.00 0.69 H new ATOM 750 N ILE A 49 2.148 10.580 -2.844 1.00 0.76 N ATOM 751 CA ILE A 49 2.204 11.820 -3.608 1.00 0.81 C ATOM 752 C ILE A 49 0.827 12.499 -3.683 1.00 0.79 C ATOM 753 O ILE A 49 0.752 13.715 -3.846 1.00 1.16 O ATOM 754 CB ILE A 49 2.774 11.529 -5.005 1.00 0.87 C ATOM 755 CG1 ILE A 49 4.176 10.914 -4.956 1.00 1.22 C ATOM 756 CG2 ILE A 49 2.768 12.762 -5.908 1.00 0.91 C ATOM 757 CD1 ILE A 49 5.238 11.888 -4.476 1.00 1.56 C ATOM 0 H ILE A 49 2.438 9.756 -3.370 1.00 0.76 H new ATOM 0 HA ILE A 49 2.865 12.522 -3.099 1.00 0.81 H new ATOM 0 HB ILE A 49 2.102 10.790 -5.441 1.00 0.87 H new ATOM 0 HG12 ILE A 49 4.163 10.046 -4.296 1.00 1.22 H new ATOM 0 HG13 ILE A 49 4.444 10.555 -5.950 1.00 1.22 H new ATOM 0 HG21 ILE A 49 3.181 12.501 -6.883 1.00 0.91 H new ATOM 0 HG22 ILE A 49 1.745 13.118 -6.031 1.00 0.91 H new ATOM 0 HG23 ILE A 49 3.374 13.547 -5.456 1.00 0.91 H new ATOM 0 HD11 ILE A 49 6.208 11.391 -4.464 1.00 1.56 H new ATOM 0 HD12 ILE A 49 5.277 12.744 -5.149 1.00 1.56 H new ATOM 0 HD13 ILE A 49 4.992 12.228 -3.470 1.00 1.56 H new ATOM 769 N THR A 50 -0.268 11.737 -3.606 1.00 0.74 N ATOM 770 CA THR A 50 -1.616 12.260 -3.786 1.00 1.07 C ATOM 771 C THR A 50 -2.505 11.833 -2.620 1.00 0.78 C ATOM 772 O THR A 50 -3.131 12.659 -1.954 1.00 0.80 O ATOM 773 CB THR A 50 -2.171 11.766 -5.129 1.00 1.47 C ATOM 774 OG1 THR A 50 -2.061 10.357 -5.226 1.00 1.53 O ATOM 775 CG2 THR A 50 -1.428 12.388 -6.310 1.00 2.63 C ATOM 0 H THR A 50 -0.239 10.735 -3.416 1.00 0.74 H new ATOM 0 HA THR A 50 -1.595 13.350 -3.800 1.00 1.07 H new ATOM 0 HB THR A 50 -3.218 12.066 -5.167 1.00 1.47 H new ATOM 0 HG1 THR A 50 -2.421 10.059 -6.088 1.00 1.53 H new ATOM 0 HG21 THR A 50 -1.850 12.014 -7.243 1.00 2.63 H new ATOM 0 HG22 THR A 50 -1.531 13.473 -6.274 1.00 2.63 H new ATOM 0 HG23 THR A 50 -0.372 12.122 -6.257 1.00 2.63 H new ATOM 783 N ASN A 51 -2.590 10.526 -2.392 1.00 0.68 N ATOM 784 CA ASN A 51 -3.316 9.951 -1.284 1.00 0.63 C ATOM 785 C ASN A 51 -2.738 10.376 0.070 1.00 0.73 C ATOM 786 O ASN A 51 -1.536 10.571 0.217 1.00 1.92 O ATOM 787 CB ASN A 51 -3.240 8.437 -1.429 1.00 1.45 C ATOM 788 CG ASN A 51 -3.827 7.773 -0.212 1.00 2.87 C ATOM 789 OD1 ASN A 51 -3.112 7.480 0.735 1.00 4.56 O ATOM 790 ND2 ASN A 51 -5.141 7.609 -0.176 1.00 2.98 N ATOM 0 H ASN A 51 -2.144 9.830 -2.989 1.00 0.68 H new ATOM 0 HA ASN A 51 -4.347 10.304 -1.307 1.00 0.63 H new ATOM 0 HB2 ASN A 51 -3.780 8.121 -2.322 1.00 1.45 H new ATOM 0 HB3 ASN A 51 -2.203 8.127 -1.558 1.00 1.45 H new ATOM 0 HD21 ASN A 51 -5.585 7.228 0.660 1.00 2.98 H new ATOM 0 HD22 ASN A 51 -5.709 7.864 -0.984 1.00 2.98 H new ATOM 797 N LYS A 52 -3.610 10.443 1.081 1.00 0.57 N ATOM 798 CA LYS A 52 -3.239 10.710 2.470 1.00 0.71 C ATOM 799 C LYS A 52 -4.068 9.873 3.455 1.00 0.68 C ATOM 800 O LYS A 52 -4.211 10.238 4.618 1.00 0.85 O ATOM 801 CB LYS A 52 -3.384 12.218 2.732 1.00 1.03 C ATOM 802 CG LYS A 52 -4.822 12.723 2.516 1.00 3.19 C ATOM 803 CD LYS A 52 -4.876 13.844 1.475 1.00 3.82 C ATOM 804 CE LYS A 52 -6.332 14.272 1.275 1.00 5.72 C ATOM 805 NZ LYS A 52 -6.457 15.317 0.236 1.00 6.48 N ATOM 0 H LYS A 52 -4.613 10.310 0.952 1.00 0.57 H new ATOM 0 HA LYS A 52 -2.202 10.414 2.631 1.00 0.71 H new ATOM 0 HB2 LYS A 52 -3.077 12.436 3.755 1.00 1.03 H new ATOM 0 HB3 LYS A 52 -2.709 12.764 2.073 1.00 1.03 H new ATOM 0 HG2 LYS A 52 -5.454 11.896 2.193 1.00 3.19 H new ATOM 0 HG3 LYS A 52 -5.227 13.084 3.461 1.00 3.19 H new ATOM 0 HD2 LYS A 52 -4.277 14.693 1.805 1.00 3.82 H new ATOM 0 HD3 LYS A 52 -4.452 13.502 0.531 1.00 3.82 H new ATOM 0 HE2 LYS A 52 -6.931 13.406 0.994 1.00 5.72 H new ATOM 0 HE3 LYS A 52 -6.734 14.645 2.217 1.00 5.72 H new ATOM 0 HZ1 LYS A 52 -7.457 15.582 0.128 1.00 6.48 H new ATOM 0 HZ2 LYS A 52 -5.906 16.153 0.517 1.00 6.48 H new ATOM 0 HZ3 LYS A 52 -6.096 14.952 -0.669 1.00 6.48 H new ATOM 819 N LYS A 53 -4.650 8.756 3.004 1.00 0.57 N ATOM 820 CA LYS A 53 -5.560 7.927 3.778 1.00 0.55 C ATOM 821 C LYS A 53 -5.327 6.487 3.383 1.00 0.55 C ATOM 822 O LYS A 53 -4.924 6.213 2.258 1.00 0.64 O ATOM 823 CB LYS A 53 -7.017 8.272 3.458 1.00 0.55 C ATOM 824 CG LYS A 53 -7.314 9.761 3.645 1.00 0.68 C ATOM 825 CD LYS A 53 -8.812 10.068 3.643 1.00 1.33 C ATOM 826 CE LYS A 53 -9.453 9.402 4.859 1.00 2.48 C ATOM 827 NZ LYS A 53 -10.789 9.940 5.165 1.00 3.55 N ATOM 0 H LYS A 53 -4.491 8.400 2.062 1.00 0.57 H new ATOM 0 HA LYS A 53 -5.378 8.094 4.840 1.00 0.55 H new ATOM 0 HB2 LYS A 53 -7.239 7.986 2.430 1.00 0.55 H new ATOM 0 HB3 LYS A 53 -7.676 7.688 4.101 1.00 0.55 H new ATOM 0 HG2 LYS A 53 -6.879 10.099 4.586 1.00 0.68 H new ATOM 0 HG3 LYS A 53 -6.830 10.327 2.849 1.00 0.68 H new ATOM 0 HD2 LYS A 53 -8.976 11.145 3.672 1.00 1.33 H new ATOM 0 HD3 LYS A 53 -9.271 9.700 2.725 1.00 1.33 H new ATOM 0 HE2 LYS A 53 -9.530 8.329 4.682 1.00 2.48 H new ATOM 0 HE3 LYS A 53 -8.805 9.536 5.725 1.00 2.48 H new ATOM 0 HZ1 LYS A 53 -10.744 10.506 6.037 1.00 3.55 H new ATOM 0 HZ2 LYS A 53 -11.110 10.540 4.379 1.00 3.55 H new ATOM 0 HZ3 LYS A 53 -11.458 9.155 5.296 1.00 3.55 H new ATOM 841 N CYS A 54 -5.642 5.545 4.255 1.00 0.50 N ATOM 842 CA CYS A 54 -5.397 4.160 3.915 1.00 0.43 C ATOM 843 C CYS A 54 -6.277 3.813 2.703 1.00 0.38 C ATOM 844 O CYS A 54 -7.461 4.138 2.714 1.00 0.45 O ATOM 845 CB CYS A 54 -5.781 3.338 5.133 1.00 0.49 C ATOM 846 SG CYS A 54 -5.331 1.598 4.898 1.00 0.61 S ATOM 0 H CYS A 54 -6.054 5.707 5.174 1.00 0.50 H new ATOM 0 HA CYS A 54 -4.357 3.961 3.655 1.00 0.43 H new ATOM 0 HB2 CYS A 54 -5.280 3.732 6.017 1.00 0.49 H new ATOM 0 HB3 CYS A 54 -6.853 3.421 5.311 1.00 0.49 H new ATOM 0 HG CYS A 54 -4.039 1.470 4.971 1.00 0.61 H new ATOM 851 N PRO A 55 -5.754 3.165 1.655 1.00 0.34 N ATOM 852 CA PRO A 55 -6.540 2.784 0.493 1.00 0.39 C ATOM 853 C PRO A 55 -7.537 1.682 0.853 1.00 0.49 C ATOM 854 O PRO A 55 -8.555 1.543 0.185 1.00 0.67 O ATOM 855 CB PRO A 55 -5.522 2.295 -0.540 1.00 0.47 C ATOM 856 CG PRO A 55 -4.398 1.761 0.322 1.00 0.54 C ATOM 857 CD PRO A 55 -4.390 2.706 1.516 1.00 0.38 C ATOM 0 HA PRO A 55 -7.131 3.615 0.109 1.00 0.39 H new ATOM 0 HB2 PRO A 55 -5.940 1.522 -1.184 1.00 0.47 H new ATOM 0 HB3 PRO A 55 -5.185 3.103 -1.189 1.00 0.47 H new ATOM 0 HG2 PRO A 55 -4.580 0.730 0.626 1.00 0.54 H new ATOM 0 HG3 PRO A 55 -3.445 1.774 -0.207 1.00 0.54 H new ATOM 0 HD2 PRO A 55 -4.054 2.195 2.418 1.00 0.38 H new ATOM 0 HD3 PRO A 55 -3.710 3.541 1.351 1.00 0.38 H new ATOM 865 N ILE A 56 -7.237 0.883 1.884 1.00 0.48 N ATOM 866 CA ILE A 56 -8.105 -0.196 2.324 1.00 0.60 C ATOM 867 C ILE A 56 -9.066 0.365 3.366 1.00 0.63 C ATOM 868 O ILE A 56 -10.257 0.499 3.109 1.00 0.76 O ATOM 869 CB ILE A 56 -7.273 -1.376 2.838 1.00 0.62 C ATOM 870 CG1 ILE A 56 -6.572 -2.009 1.625 1.00 0.66 C ATOM 871 CG2 ILE A 56 -8.160 -2.429 3.521 1.00 0.72 C ATOM 872 CD1 ILE A 56 -5.348 -2.801 2.061 1.00 1.03 C ATOM 0 H ILE A 56 -6.382 0.973 2.432 1.00 0.48 H new ATOM 0 HA ILE A 56 -8.695 -0.590 1.496 1.00 0.60 H new ATOM 0 HB ILE A 56 -6.553 -1.021 3.575 1.00 0.62 H new ATOM 0 HG12 ILE A 56 -7.266 -2.664 1.099 1.00 0.66 H new ATOM 0 HG13 ILE A 56 -6.275 -1.230 0.923 1.00 0.66 H new ATOM 0 HG21 ILE A 56 -7.540 -3.253 3.875 1.00 0.72 H new ATOM 0 HG22 ILE A 56 -8.678 -1.976 4.366 1.00 0.72 H new ATOM 0 HG23 ILE A 56 -8.892 -2.806 2.807 1.00 0.72 H new ATOM 0 HD11 ILE A 56 -4.868 -3.240 1.186 1.00 1.03 H new ATOM 0 HD12 ILE A 56 -4.646 -2.137 2.565 1.00 1.03 H new ATOM 0 HD13 ILE A 56 -5.652 -3.594 2.744 1.00 1.03 H new ATOM 884 N CYS A 57 -8.551 0.693 4.555 1.00 0.58 N ATOM 885 CA CYS A 57 -9.396 1.066 5.677 1.00 0.70 C ATOM 886 C CYS A 57 -9.974 2.486 5.504 1.00 0.64 C ATOM 887 O CYS A 57 -10.900 2.854 6.219 1.00 0.70 O ATOM 888 CB CYS A 57 -8.634 0.833 6.999 1.00 0.85 C ATOM 889 SG CYS A 57 -6.964 1.562 7.102 1.00 0.66 S ATOM 0 H CYS A 57 -7.552 0.706 4.758 1.00 0.58 H new ATOM 0 HA CYS A 57 -10.275 0.422 5.712 1.00 0.70 H new ATOM 0 HB2 CYS A 57 -9.234 1.233 7.816 1.00 0.85 H new ATOM 0 HB3 CYS A 57 -8.550 -0.241 7.162 1.00 0.85 H new ATOM 0 HG CYS A 57 -6.232 1.110 6.127 1.00 0.66 H new ATOM 894 N ARG A 58 -9.498 3.270 4.527 1.00 0.57 N ATOM 895 CA ARG A 58 -10.110 4.529 4.089 1.00 0.59 C ATOM 896 C ARG A 58 -10.028 5.632 5.147 1.00 0.66 C ATOM 897 O ARG A 58 -10.769 6.613 5.065 1.00 0.75 O ATOM 898 CB ARG A 58 -11.546 4.260 3.587 1.00 0.66 C ATOM 899 CG ARG A 58 -11.899 5.007 2.292 1.00 0.64 C ATOM 900 CD ARG A 58 -11.853 6.529 2.449 1.00 1.44 C ATOM 901 NE ARG A 58 -12.409 7.226 1.276 1.00 1.89 N ATOM 902 CZ ARG A 58 -11.774 7.465 0.121 1.00 2.39 C ATOM 903 NH1 ARG A 58 -10.530 7.024 -0.066 1.00 3.32 N ATOM 904 NH2 ARG A 58 -12.386 8.153 -0.845 1.00 2.77 N ATOM 0 H ARG A 58 -8.653 3.038 4.006 1.00 0.57 H new ATOM 0 HA ARG A 58 -9.533 4.922 3.252 1.00 0.59 H new ATOM 0 HB2 ARG A 58 -11.669 3.189 3.423 1.00 0.66 H new ATOM 0 HB3 ARG A 58 -12.253 4.547 4.365 1.00 0.66 H new ATOM 0 HG2 ARG A 58 -11.206 4.707 1.506 1.00 0.64 H new ATOM 0 HG3 ARG A 58 -12.897 4.710 1.968 1.00 0.64 H new ATOM 0 HD2 ARG A 58 -12.411 6.818 3.340 1.00 1.44 H new ATOM 0 HD3 ARG A 58 -10.821 6.846 2.603 1.00 1.44 H new ATOM 0 HE ARG A 58 -13.370 7.559 1.351 1.00 1.89 H new ATOM 0 HH11 ARG A 58 -10.058 6.502 0.672 1.00 3.32 H new ATOM 0 HH12 ARG A 58 -10.051 7.208 -0.947 1.00 3.32 H new ATOM 0 HH21 ARG A 58 -13.336 8.496 -0.703 1.00 2.77 H new ATOM 0 HH22 ARG A 58 -11.904 8.336 -1.725 1.00 2.77 H new ATOM 918 N VAL A 59 -9.078 5.556 6.080 1.00 0.66 N ATOM 919 CA VAL A 59 -8.931 6.565 7.122 1.00 0.76 C ATOM 920 C VAL A 59 -7.564 7.197 7.068 1.00 0.70 C ATOM 921 O VAL A 59 -6.582 6.563 6.711 1.00 0.60 O ATOM 922 CB VAL A 59 -9.175 6.004 8.521 1.00 0.82 C ATOM 923 CG1 VAL A 59 -10.340 5.033 8.495 1.00 0.89 C ATOM 924 CG2 VAL A 59 -7.956 5.321 9.140 1.00 0.71 C ATOM 0 H VAL A 59 -8.396 4.799 6.132 1.00 0.66 H new ATOM 0 HA VAL A 59 -9.693 7.320 6.927 1.00 0.76 H new ATOM 0 HB VAL A 59 -9.401 6.864 9.152 1.00 0.82 H new ATOM 0 HG11 VAL A 59 -10.507 4.638 9.497 1.00 0.89 H new ATOM 0 HG12 VAL A 59 -11.237 5.550 8.155 1.00 0.89 H new ATOM 0 HG13 VAL A 59 -10.114 4.212 7.814 1.00 0.89 H new ATOM 0 HG21 VAL A 59 -8.212 4.950 10.133 1.00 0.71 H new ATOM 0 HG22 VAL A 59 -7.647 4.487 8.510 1.00 0.71 H new ATOM 0 HG23 VAL A 59 -7.139 6.038 9.220 1.00 0.71 H new ATOM 934 N ASP A 60 -7.484 8.451 7.454 1.00 0.81 N ATOM 935 CA ASP A 60 -6.250 9.181 7.463 1.00 0.82 C ATOM 936 C ASP A 60 -5.371 8.537 8.520 1.00 0.74 C ATOM 937 O ASP A 60 -5.816 8.335 9.645 1.00 0.83 O ATOM 938 CB ASP A 60 -6.517 10.662 7.784 1.00 1.06 C ATOM 939 CG ASP A 60 -7.751 11.234 7.057 1.00 1.28 C ATOM 940 OD1 ASP A 60 -8.887 10.818 7.397 1.00 2.69 O ATOM 941 OD2 ASP A 60 -7.567 11.993 6.081 1.00 1.44 O ATOM 0 H ASP A 60 -8.287 8.993 7.773 1.00 0.81 H new ATOM 0 HA ASP A 60 -5.758 9.149 6.491 1.00 0.82 H new ATOM 0 HB2 ASP A 60 -6.654 10.774 8.860 1.00 1.06 H new ATOM 0 HB3 ASP A 60 -5.640 11.249 7.512 1.00 1.06 H new ATOM 946 N ILE A 61 -4.141 8.175 8.155 1.00 0.69 N ATOM 947 CA ILE A 61 -3.232 7.478 9.042 1.00 0.75 C ATOM 948 C ILE A 61 -3.026 8.227 10.365 1.00 0.90 C ATOM 949 O ILE A 61 -2.791 7.604 11.396 1.00 0.90 O ATOM 950 CB ILE A 61 -1.916 7.196 8.316 1.00 0.83 C ATOM 951 CG1 ILE A 61 -2.190 6.504 6.969 1.00 0.77 C ATOM 952 CG2 ILE A 61 -1.081 6.284 9.205 1.00 0.97 C ATOM 953 CD1 ILE A 61 -1.993 7.470 5.803 1.00 0.79 C ATOM 0 H ILE A 61 -3.753 8.361 7.230 1.00 0.69 H new ATOM 0 HA ILE A 61 -3.679 6.522 9.316 1.00 0.75 H new ATOM 0 HB ILE A 61 -1.387 8.128 8.118 1.00 0.83 H new ATOM 0 HG12 ILE A 61 -1.523 5.650 6.854 1.00 0.77 H new ATOM 0 HG13 ILE A 61 -3.209 6.117 6.956 1.00 0.77 H new ATOM 0 HG21 ILE A 61 -0.134 6.064 8.713 1.00 0.97 H new ATOM 0 HG22 ILE A 61 -0.889 6.780 10.157 1.00 0.97 H new ATOM 0 HG23 ILE A 61 -1.622 5.354 9.383 1.00 0.97 H new ATOM 0 HD11 ILE A 61 -2.193 6.953 4.864 1.00 0.79 H new ATOM 0 HD12 ILE A 61 -2.678 8.311 5.908 1.00 0.79 H new ATOM 0 HD13 ILE A 61 -0.966 7.836 5.803 1.00 0.79 H new