USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 303 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: C 15 CYS SG : rot -166:sc= 1.18 USER MOD Set 1.2: C 18 CYS SG : rot -67:sc= 0.677 USER MOD Set 1.3: C 35 HIS : no HD1:sc= 1.32 K(o=2.5,f=-2.6!) USER MOD Set 1.4: C 38 CYS SG : rot 123:sc= -0.669 USER MOD Set 2.1: C 27 CYS SG : rot 150:sc= 1.98 USER MOD Set 2.2: C 30 CYS SG : rot -52:sc= 0.798 USER MOD Set 2.3: C 53 CYS SG : rot -133:sc= 1.03 USER MOD Set 2.4: C 56 CYS SG : rot 83:sc= -0.0595 USER MOD Set 3.1: C 28 THR OG1 : rot 140:sc=0.000309 USER MOD Set 3.2: C 29 HIS : no HD1:sc=-0.00848 X(o=-0.0082,f=0.046) USER MOD Single : C 22 THR OG1 : rot 180:sc= 0 USER MOD Single : C 39 HIS : no HE2:sc= -1.14 K(o=-1.1,f=-2.2!) USER MOD Single : C 44 THR OG1 : rot 180:sc= 0 USER MOD Single : C 45 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0.00712 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot -27:sc= 0.154 USER MOD ----------------------------------------------------------------- ATOM 167 N ARG C 14 9.702 0.581 -0.039 1.00 1.06 N ATOM 168 CA ARG C 14 9.567 1.908 -0.621 1.00 0.77 C ATOM 169 C ARG C 14 8.201 2.084 -1.275 1.00 0.65 C ATOM 170 O ARG C 14 7.667 1.164 -1.895 1.00 0.73 O ATOM 171 CB ARG C 14 10.675 2.181 -1.644 1.00 0.75 C ATOM 172 CG ARG C 14 12.068 2.226 -1.039 1.00 1.01 C ATOM 173 CD ARG C 14 13.095 2.772 -2.018 1.00 1.12 C ATOM 174 NE ARG C 14 13.163 1.993 -3.255 1.00 1.74 N ATOM 175 CZ ARG C 14 14.201 1.230 -3.601 1.00 2.20 C ATOM 176 NH1 ARG C 14 15.221 1.061 -2.766 1.00 2.19 N ATOM 177 NH2 ARG C 14 14.211 0.627 -4.783 1.00 3.18 N ATOM 0 HA ARG C 14 9.660 2.629 0.191 1.00 0.77 H new ATOM 0 HB2 ARG C 14 10.647 1.408 -2.412 1.00 0.75 H new ATOM 0 HB3 ARG C 14 10.473 3.130 -2.140 1.00 0.75 H new ATOM 0 HG2 ARG C 14 12.055 2.847 -0.143 1.00 1.01 H new ATOM 0 HG3 ARG C 14 12.361 1.223 -0.727 1.00 1.01 H new ATOM 0 HD2 ARG C 14 12.849 3.807 -2.258 1.00 1.12 H new ATOM 0 HD3 ARG C 14 14.076 2.779 -1.543 1.00 1.12 H new ATOM 0 HE ARG C 14 12.368 2.036 -3.892 1.00 1.74 H new ATOM 0 HH11 ARG C 14 15.214 1.516 -1.853 1.00 2.19 H new ATOM 0 HH12 ARG C 14 16.011 0.476 -3.038 1.00 2.19 H new ATOM 0 HH21 ARG C 14 13.427 0.748 -5.424 1.00 3.18 H new ATOM 0 HH22 ARG C 14 15.003 0.043 -5.051 1.00 3.18 H new ATOM 191 N CYS C 15 7.648 3.278 -1.122 1.00 0.53 N ATOM 192 CA CYS C 15 6.361 3.626 -1.699 1.00 0.46 C ATOM 193 C CYS C 15 6.559 4.154 -3.118 1.00 0.42 C ATOM 194 O CYS C 15 6.986 5.293 -3.315 1.00 0.40 O ATOM 195 CB CYS C 15 5.699 4.670 -0.791 1.00 0.46 C ATOM 196 SG CYS C 15 4.316 5.600 -1.495 1.00 0.48 S ATOM 0 H CYS C 15 8.082 4.034 -0.592 1.00 0.53 H new ATOM 0 HA CYS C 15 5.713 2.752 -1.765 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.346 4.164 0.108 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.463 5.382 -0.478 1.00 0.46 H new ATOM 0 HG CYS C 15 4.058 6.629 -0.744 1.00 0.48 H new ATOM 201 N GLY C 16 6.226 3.320 -4.099 1.00 0.56 N ATOM 202 CA GLY C 16 6.508 3.632 -5.492 1.00 0.65 C ATOM 203 C GLY C 16 5.694 4.789 -6.038 1.00 0.54 C ATOM 204 O GLY C 16 6.041 5.361 -7.071 1.00 0.61 O ATOM 0 H GLY C 16 5.761 2.424 -3.953 1.00 0.56 H new ATOM 0 HA2 GLY C 16 7.568 3.865 -5.595 1.00 0.65 H new ATOM 0 HA3 GLY C 16 6.316 2.747 -6.099 1.00 0.65 H new ATOM 208 N VAL C 17 4.619 5.144 -5.346 1.00 0.52 N ATOM 209 CA VAL C 17 3.754 6.232 -5.786 1.00 0.65 C ATOM 210 C VAL C 17 4.502 7.565 -5.764 1.00 0.66 C ATOM 211 O VAL C 17 4.229 8.460 -6.562 1.00 0.86 O ATOM 212 CB VAL C 17 2.489 6.337 -4.910 1.00 0.78 C ATOM 213 CG1 VAL C 17 1.516 7.358 -5.481 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.822 4.978 -4.775 1.00 0.94 C ATOM 0 H VAL C 17 4.325 4.695 -4.479 1.00 0.52 H new ATOM 0 HA VAL C 17 3.451 6.008 -6.809 1.00 0.65 H new ATOM 0 HB VAL C 17 2.789 6.675 -3.918 1.00 0.78 H new ATOM 0 HG11 VAL C 17 0.632 7.413 -4.845 1.00 1.04 H new ATOM 0 HG12 VAL C 17 1.996 8.336 -5.521 1.00 1.04 H new ATOM 0 HG13 VAL C 17 1.221 7.057 -6.486 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.931 5.070 -4.154 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.540 4.611 -5.762 1.00 0.94 H new ATOM 0 HG23 VAL C 17 2.516 4.276 -4.312 1.00 0.94 H new ATOM 224 N CYS C 18 5.462 7.686 -4.858 1.00 0.55 N ATOM 225 CA CYS C 18 6.266 8.894 -4.772 1.00 0.70 C ATOM 226 C CYS C 18 7.738 8.572 -5.019 1.00 0.68 C ATOM 227 O CYS C 18 8.427 9.291 -5.744 1.00 0.84 O ATOM 228 CB CYS C 18 6.084 9.562 -3.406 1.00 0.82 C ATOM 229 SG CYS C 18 6.557 8.518 -2.008 1.00 0.82 S ATOM 0 H CYS C 18 5.701 6.966 -4.176 1.00 0.55 H new ATOM 0 HA CYS C 18 5.931 9.589 -5.542 1.00 0.70 H new ATOM 0 HB2 CYS C 18 6.675 10.477 -3.379 1.00 0.82 H new ATOM 0 HB3 CYS C 18 5.040 9.853 -3.292 1.00 0.82 H new ATOM 0 HG CYS C 18 5.734 7.516 -1.917 1.00 0.82 H new ATOM 234 N GLY C 19 8.203 7.475 -4.432 1.00 0.60 N ATOM 235 CA GLY C 19 9.592 7.086 -4.568 1.00 0.67 C ATOM 236 C GLY C 19 10.286 6.999 -3.225 1.00 0.68 C ATOM 237 O GLY C 19 11.394 6.474 -3.118 1.00 0.77 O ATOM 0 H GLY C 19 7.638 6.846 -3.862 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.652 6.121 -5.071 1.00 0.67 H new ATOM 0 HA3 GLY C 19 10.111 7.807 -5.199 1.00 0.67 H new ATOM 241 N ASP C 20 9.623 7.504 -2.193 1.00 0.70 N ATOM 242 CA ASP C 20 10.195 7.532 -0.854 1.00 0.70 C ATOM 243 C ASP C 20 9.877 6.260 -0.089 1.00 0.52 C ATOM 244 O ASP C 20 8.779 5.709 -0.197 1.00 0.44 O ATOM 245 CB ASP C 20 9.682 8.740 -0.065 1.00 0.80 C ATOM 246 CG ASP C 20 10.284 10.046 -0.530 1.00 1.30 C ATOM 247 OD1 ASP C 20 11.413 10.372 -0.109 1.00 1.40 O ATOM 248 OD2 ASP C 20 9.631 10.754 -1.327 1.00 2.10 O ATOM 0 H ASP C 20 8.686 7.901 -2.258 1.00 0.70 H new ATOM 0 HA ASP C 20 11.276 7.611 -0.969 1.00 0.70 H new ATOM 0 HB2 ASP C 20 8.597 8.793 -0.157 1.00 0.80 H new ATOM 0 HB3 ASP C 20 9.906 8.599 0.992 1.00 0.80 H new ATOM 253 N GLY C 21 10.847 5.801 0.684 1.00 0.55 N ATOM 254 CA GLY C 21 10.644 4.649 1.534 1.00 0.51 C ATOM 255 C GLY C 21 10.640 5.038 2.991 1.00 0.45 C ATOM 256 O GLY C 21 10.800 4.196 3.875 1.00 0.51 O ATOM 0 H GLY C 21 11.780 6.210 0.738 1.00 0.55 H new ATOM 0 HA2 GLY C 21 9.699 4.169 1.281 1.00 0.51 H new ATOM 0 HA3 GLY C 21 11.431 3.917 1.353 1.00 0.51 H new ATOM 260 N THR C 22 10.467 6.326 3.235 1.00 0.44 N ATOM 261 CA THR C 22 10.426 6.850 4.585 1.00 0.46 C ATOM 262 C THR C 22 9.084 6.534 5.235 1.00 0.39 C ATOM 263 O THR C 22 8.044 7.011 4.776 1.00 0.41 O ATOM 264 CB THR C 22 10.641 8.375 4.578 1.00 0.60 C ATOM 265 OG1 THR C 22 11.766 8.703 3.748 1.00 1.06 O ATOM 266 CG2 THR C 22 10.880 8.900 5.987 1.00 0.90 C ATOM 0 H THR C 22 10.352 7.031 2.507 1.00 0.44 H new ATOM 0 HA THR C 22 11.225 6.378 5.157 1.00 0.46 H new ATOM 0 HB THR C 22 9.740 8.844 4.182 1.00 0.60 H new ATOM 0 HG1 THR C 22 11.898 9.674 3.745 1.00 1.06 H new ATOM 0 HG21 THR C 22 11.029 9.979 5.953 1.00 0.90 H new ATOM 0 HG22 THR C 22 10.016 8.672 6.612 1.00 0.90 H new ATOM 0 HG23 THR C 22 11.767 8.425 6.407 1.00 0.90 H new ATOM 274 N ASP C 23 9.127 5.719 6.291 1.00 0.41 N ATOM 275 CA ASP C 23 7.934 5.331 7.052 1.00 0.45 C ATOM 276 C ASP C 23 6.780 4.931 6.142 1.00 0.38 C ATOM 277 O ASP C 23 5.783 5.645 6.031 1.00 0.42 O ATOM 278 CB ASP C 23 7.493 6.452 7.997 1.00 0.59 C ATOM 279 CG ASP C 23 8.417 6.606 9.185 1.00 1.39 C ATOM 280 OD1 ASP C 23 8.351 5.766 10.107 1.00 1.75 O ATOM 281 OD2 ASP C 23 9.213 7.564 9.205 1.00 2.23 O ATOM 0 H ASP C 23 9.991 5.308 6.644 1.00 0.41 H new ATOM 0 HA ASP C 23 8.210 4.459 7.645 1.00 0.45 H new ATOM 0 HB2 ASP C 23 7.454 7.392 7.447 1.00 0.59 H new ATOM 0 HB3 ASP C 23 6.482 6.248 8.351 1.00 0.59 H new ATOM 286 N VAL C 24 6.913 3.784 5.499 1.00 0.33 N ATOM 287 CA VAL C 24 5.863 3.286 4.625 1.00 0.31 C ATOM 288 C VAL C 24 4.868 2.452 5.414 1.00 0.32 C ATOM 289 O VAL C 24 5.231 1.776 6.378 1.00 0.39 O ATOM 290 CB VAL C 24 6.425 2.436 3.467 1.00 0.36 C ATOM 291 CG1 VAL C 24 7.169 3.304 2.467 1.00 1.14 C ATOM 292 CG2 VAL C 24 7.338 1.341 3.995 1.00 1.16 C ATOM 0 H VAL C 24 7.734 3.182 5.564 1.00 0.33 H new ATOM 0 HA VAL C 24 5.366 4.158 4.199 1.00 0.31 H new ATOM 0 HB VAL C 24 5.582 1.969 2.957 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.555 2.681 1.661 1.00 1.14 H new ATOM 0 HG12 VAL C 24 6.489 4.049 2.055 1.00 1.14 H new ATOM 0 HG13 VAL C 24 7.998 3.806 2.966 1.00 1.14 H new ATOM 0 HG21 VAL C 24 7.723 0.754 3.161 1.00 1.16 H new ATOM 0 HG22 VAL C 24 8.170 1.791 4.536 1.00 1.16 H new ATOM 0 HG23 VAL C 24 6.777 0.692 4.667 1.00 1.16 H new ATOM 302 N LEU C 25 3.616 2.514 5.011 1.00 0.29 N ATOM 303 CA LEU C 25 2.560 1.781 5.677 1.00 0.30 C ATOM 304 C LEU C 25 2.335 0.450 4.977 1.00 0.30 C ATOM 305 O LEU C 25 2.542 0.333 3.767 1.00 0.34 O ATOM 306 CB LEU C 25 1.271 2.606 5.686 1.00 0.31 C ATOM 307 CG LEU C 25 1.388 3.987 6.340 1.00 0.37 C ATOM 308 CD1 LEU C 25 0.084 4.754 6.206 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.778 3.859 7.804 1.00 0.48 C ATOM 0 H LEU C 25 3.303 3.071 4.216 1.00 0.29 H new ATOM 0 HA LEU C 25 2.854 1.589 6.709 1.00 0.30 H new ATOM 0 HB2 LEU C 25 0.934 2.735 4.658 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.499 2.039 6.206 1.00 0.31 H new ATOM 0 HG LEU C 25 2.171 4.541 5.823 1.00 0.37 H new ATOM 0 HD11 LEU C 25 0.187 5.732 6.676 1.00 0.39 H new ATOM 0 HD12 LEU C 25 -0.156 4.883 5.150 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -0.717 4.199 6.695 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.855 4.851 8.248 1.00 0.48 H new ATOM 0 HD22 LEU C 25 1.019 3.283 8.334 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.739 3.351 7.881 1.00 0.48 H new ATOM 321 N ARG C 26 1.937 -0.549 5.744 1.00 0.31 N ATOM 322 CA ARG C 26 1.692 -1.877 5.206 1.00 0.33 C ATOM 323 C ARG C 26 0.200 -2.167 5.193 1.00 0.29 C ATOM 324 O ARG C 26 -0.534 -1.723 6.079 1.00 0.35 O ATOM 325 CB ARG C 26 2.413 -2.931 6.050 1.00 0.42 C ATOM 326 CG ARG C 26 3.930 -2.867 5.966 1.00 0.98 C ATOM 327 CD ARG C 26 4.430 -3.190 4.567 1.00 0.95 C ATOM 328 NE ARG C 26 5.885 -3.301 4.523 1.00 1.64 N ATOM 329 CZ ARG C 26 6.573 -3.758 3.479 1.00 2.21 C ATOM 330 NH1 ARG C 26 5.947 -4.102 2.357 1.00 2.24 N ATOM 331 NH2 ARG C 26 7.892 -3.870 3.558 1.00 3.18 N ATOM 0 H ARG C 26 1.775 -0.466 6.748 1.00 0.31 H new ATOM 0 HA ARG C 26 2.074 -1.915 4.186 1.00 0.33 H new ATOM 0 HB2 ARG C 26 2.113 -2.814 7.091 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.084 -3.921 5.733 1.00 0.42 H new ATOM 0 HG2 ARG C 26 4.269 -1.871 6.253 1.00 0.98 H new ATOM 0 HG3 ARG C 26 4.364 -3.569 6.678 1.00 0.98 H new ATOM 0 HD2 ARG C 26 3.984 -4.125 4.229 1.00 0.95 H new ATOM 0 HD3 ARG C 26 4.104 -2.413 3.876 1.00 0.95 H new ATOM 0 HE ARG C 26 6.410 -3.009 5.347 1.00 1.64 H new ATOM 0 HH11 ARG C 26 4.933 -4.016 2.292 1.00 2.24 H new ATOM 0 HH12 ARG C 26 6.481 -4.451 1.561 1.00 2.24 H new ATOM 0 HH21 ARG C 26 8.376 -3.606 4.416 1.00 3.18 H new ATOM 0 HH22 ARG C 26 8.423 -4.220 2.760 1.00 3.18 H new ATOM 345 N CYS C 27 -0.248 -2.903 4.188 1.00 0.29 N ATOM 346 CA CYS C 27 -1.642 -3.295 4.109 1.00 0.24 C ATOM 347 C CYS C 27 -1.901 -4.415 5.113 1.00 0.24 C ATOM 348 O CYS C 27 -1.099 -5.338 5.243 1.00 0.30 O ATOM 349 CB CYS C 27 -2.003 -3.744 2.683 1.00 0.29 C ATOM 350 SG CYS C 27 -3.784 -3.753 2.355 1.00 0.37 S ATOM 0 H CYS C 27 0.333 -3.239 3.420 1.00 0.29 H new ATOM 0 HA CYS C 27 -2.272 -2.440 4.352 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.514 -3.083 1.968 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.606 -4.745 2.515 1.00 0.29 H new ATOM 0 HG CYS C 27 -3.995 -3.508 1.096 1.00 0.37 H new ATOM 355 N THR C 28 -2.999 -4.321 5.847 1.00 0.25 N ATOM 356 CA THR C 28 -3.328 -5.335 6.840 1.00 0.31 C ATOM 357 C THR C 28 -4.093 -6.494 6.216 1.00 0.33 C ATOM 358 O THR C 28 -4.348 -7.506 6.866 1.00 0.44 O ATOM 359 CB THR C 28 -4.157 -4.741 7.991 1.00 0.39 C ATOM 360 OG1 THR C 28 -5.299 -4.050 7.465 1.00 0.75 O ATOM 361 CG2 THR C 28 -3.316 -3.791 8.829 1.00 0.72 C ATOM 0 H THR C 28 -3.674 -3.559 5.776 1.00 0.25 H new ATOM 0 HA THR C 28 -2.383 -5.707 7.237 1.00 0.31 H new ATOM 0 HB THR C 28 -4.493 -5.557 8.630 1.00 0.39 H new ATOM 0 HG1 THR C 28 -6.078 -4.228 8.032 1.00 0.75 H new ATOM 0 HG21 THR C 28 -3.924 -3.383 9.637 1.00 0.72 H new ATOM 0 HG22 THR C 28 -2.468 -4.331 9.250 1.00 0.72 H new ATOM 0 HG23 THR C 28 -2.953 -2.977 8.202 1.00 0.72 H new ATOM 369 N HIS C 29 -4.465 -6.343 4.951 1.00 0.31 N ATOM 370 CA HIS C 29 -5.218 -7.381 4.259 1.00 0.36 C ATOM 371 C HIS C 29 -4.373 -8.047 3.181 1.00 0.34 C ATOM 372 O HIS C 29 -4.683 -9.150 2.733 1.00 0.40 O ATOM 373 CB HIS C 29 -6.500 -6.806 3.649 1.00 0.41 C ATOM 374 CG HIS C 29 -7.532 -6.425 4.667 1.00 0.68 C ATOM 375 ND1 HIS C 29 -8.615 -7.217 4.977 1.00 0.91 N ATOM 376 CD2 HIS C 29 -7.645 -5.321 5.445 1.00 1.16 C ATOM 377 CE1 HIS C 29 -9.349 -6.618 5.897 1.00 1.23 C ATOM 378 NE2 HIS C 29 -8.779 -5.466 6.199 1.00 1.43 N ATOM 0 H HIS C 29 -4.259 -5.518 4.387 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.491 -8.138 4.994 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -6.247 -5.928 3.054 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.929 -7.540 2.967 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -6.966 -4.482 5.466 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -10.260 -7.005 6.329 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -9.127 -4.794 6.883 1.00 1.43 H new ATOM 387 N CYS C 30 -3.310 -7.375 2.756 1.00 0.29 N ATOM 388 CA CYS C 30 -2.400 -7.942 1.771 1.00 0.33 C ATOM 389 C CYS C 30 -0.998 -7.367 1.973 1.00 0.31 C ATOM 390 O CYS C 30 -0.751 -6.658 2.943 1.00 0.31 O ATOM 391 CB CYS C 30 -2.906 -7.678 0.347 1.00 0.42 C ATOM 392 SG CYS C 30 -2.520 -6.039 -0.298 1.00 0.79 S ATOM 0 H CYS C 30 -3.058 -6.440 3.077 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.357 -9.022 1.909 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.478 -8.426 -0.320 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.987 -7.815 0.329 1.00 0.42 H new ATOM 0 HG CYS C 30 -2.918 -5.135 0.547 1.00 0.79 H new ATOM 397 N ALA C 31 -0.092 -7.663 1.054 1.00 0.34 N ATOM 398 CA ALA C 31 1.299 -7.243 1.178 1.00 0.37 C ATOM 399 C ALA C 31 1.616 -6.082 0.239 1.00 0.36 C ATOM 400 O ALA C 31 1.567 -6.239 -0.983 1.00 0.42 O ATOM 401 CB ALA C 31 2.227 -8.414 0.901 1.00 0.47 C ATOM 0 H ALA C 31 -0.295 -8.196 0.208 1.00 0.34 H new ATOM 0 HA ALA C 31 1.456 -6.898 2.200 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.263 -8.088 0.997 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.030 -9.212 1.617 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.055 -8.783 -0.110 1.00 0.47 H new ATOM 407 N ALA C 32 1.948 -4.925 0.806 1.00 0.32 N ATOM 408 CA ALA C 32 2.289 -3.745 0.014 1.00 0.35 C ATOM 409 C ALA C 32 2.937 -2.669 0.881 1.00 0.33 C ATOM 410 O ALA C 32 2.553 -2.484 2.036 1.00 0.40 O ATOM 411 CB ALA C 32 1.049 -3.184 -0.672 1.00 0.37 C ATOM 0 H ALA C 32 1.988 -4.779 1.815 1.00 0.32 H new ATOM 0 HA ALA C 32 3.007 -4.051 -0.747 1.00 0.35 H new ATOM 0 HB1 ALA C 32 1.323 -2.306 -1.257 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.624 -3.941 -1.331 1.00 0.37 H new ATOM 0 HB3 ALA C 32 0.312 -2.903 0.081 1.00 0.37 H new ATOM 417 N ALA C 33 3.932 -1.981 0.328 1.00 0.38 N ATOM 418 CA ALA C 33 4.554 -0.841 0.996 1.00 0.38 C ATOM 419 C ALA C 33 4.148 0.450 0.298 1.00 0.37 C ATOM 420 O ALA C 33 4.438 0.642 -0.884 1.00 0.42 O ATOM 421 CB ALA C 33 6.070 -0.977 1.003 1.00 0.45 C ATOM 0 H ALA C 33 4.327 -2.195 -0.588 1.00 0.38 H new ATOM 0 HA ALA C 33 4.210 -0.816 2.030 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.510 -0.116 1.506 1.00 0.45 H new ATOM 0 HB2 ALA C 33 6.351 -1.888 1.531 1.00 0.45 H new ATOM 0 HB3 ALA C 33 6.436 -1.024 -0.023 1.00 0.45 H new ATOM 427 N PHE C 34 3.468 1.327 1.022 1.00 0.34 N ATOM 428 CA PHE C 34 2.942 2.546 0.427 1.00 0.36 C ATOM 429 C PHE C 34 2.605 3.577 1.493 1.00 0.32 C ATOM 430 O PHE C 34 2.502 3.255 2.671 1.00 0.36 O ATOM 431 CB PHE C 34 1.685 2.218 -0.387 1.00 0.45 C ATOM 432 CG PHE C 34 0.571 1.616 0.429 1.00 0.47 C ATOM 433 CD1 PHE C 34 0.575 0.268 0.746 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.479 2.401 0.881 1.00 0.50 C ATOM 435 CE1 PHE C 34 -0.447 -0.286 1.491 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.502 1.852 1.627 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.482 0.504 1.935 1.00 0.61 C ATOM 0 H PHE C 34 3.269 1.218 2.016 1.00 0.34 H new ATOM 0 HA PHE C 34 3.708 2.967 -0.225 1.00 0.36 H new ATOM 0 HB2 PHE C 34 1.323 3.130 -0.862 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.952 1.527 -1.186 1.00 0.45 H new ATOM 0 HD1 PHE C 34 1.387 -0.358 0.406 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.496 3.455 0.646 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -0.434 -1.340 1.725 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.316 2.474 1.969 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.278 0.072 2.523 1.00 0.61 H new ATOM 447 N HIS C 35 2.448 4.821 1.070 1.00 0.32 N ATOM 448 CA HIS C 35 1.960 5.869 1.953 1.00 0.32 C ATOM 449 C HIS C 35 0.467 6.041 1.752 1.00 0.33 C ATOM 450 O HIS C 35 -0.023 5.986 0.619 1.00 0.36 O ATOM 451 CB HIS C 35 2.646 7.208 1.670 1.00 0.33 C ATOM 452 CG HIS C 35 4.119 7.223 1.916 1.00 0.32 C ATOM 453 ND1 HIS C 35 4.967 7.883 1.065 1.00 0.42 N ATOM 454 CD2 HIS C 35 4.838 6.683 2.930 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.179 7.735 1.573 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.151 7.014 2.708 1.00 0.42 N ATOM 0 H HIS C 35 2.652 5.130 0.120 1.00 0.32 H new ATOM 0 HA HIS C 35 2.183 5.572 2.978 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.463 7.481 0.631 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.181 7.976 2.288 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.451 6.103 3.755 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.077 8.142 1.132 1.00 0.42 H new ATOM 0 HE2 HIS C 35 6.950 6.762 3.290 1.00 0.42 H new ATOM 464 N TRP C 36 -0.247 6.258 2.845 1.00 0.33 N ATOM 465 CA TRP C 36 -1.669 6.553 2.785 1.00 0.34 C ATOM 466 C TRP C 36 -1.888 7.851 2.019 1.00 0.28 C ATOM 467 O TRP C 36 -2.764 7.933 1.167 1.00 0.37 O ATOM 468 CB TRP C 36 -2.250 6.655 4.200 1.00 0.47 C ATOM 469 CG TRP C 36 -3.684 7.092 4.247 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.147 8.340 4.547 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.841 6.287 3.990 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.518 8.359 4.504 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.969 7.114 4.157 1.00 0.54 C ATOM 474 CE3 TRP C 36 -5.033 4.950 3.636 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -7.269 6.646 3.983 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -6.325 4.487 3.462 1.00 0.66 C ATOM 477 CH2 TRP C 36 -7.427 5.334 3.636 1.00 0.68 C ATOM 0 H TRP C 36 0.138 6.235 3.789 1.00 0.33 H new ATOM 0 HA TRP C 36 -2.183 5.745 2.264 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -2.162 5.684 4.687 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.649 7.357 4.777 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -3.524 9.190 4.784 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.106 9.169 4.699 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -4.189 4.290 3.501 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -8.121 7.296 4.117 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -6.487 3.455 3.187 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -8.423 4.942 3.493 1.00 0.68 H new ATOM 488 N ARG C 37 -1.041 8.839 2.295 1.00 0.35 N ATOM 489 CA ARG C 37 -1.129 10.152 1.650 1.00 0.44 C ATOM 490 C ARG C 37 -0.895 10.061 0.141 1.00 0.41 C ATOM 491 O ARG C 37 -1.309 10.939 -0.616 1.00 0.51 O ATOM 492 CB ARG C 37 -0.101 11.108 2.259 1.00 0.61 C ATOM 493 CG ARG C 37 -0.291 11.364 3.744 1.00 0.70 C ATOM 494 CD ARG C 37 0.855 12.190 4.312 1.00 1.05 C ATOM 495 NE ARG C 37 0.940 13.514 3.694 1.00 1.72 N ATOM 496 CZ ARG C 37 2.016 13.982 3.056 1.00 2.32 C ATOM 497 NH1 ARG C 37 3.104 13.230 2.921 1.00 2.37 N ATOM 498 NH2 ARG C 37 1.997 15.206 2.546 1.00 3.33 N ATOM 0 H ARG C 37 -0.278 8.756 2.967 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.138 10.529 1.819 1.00 0.44 H new ATOM 0 HB2 ARG C 37 0.897 10.701 2.097 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -0.148 12.059 1.729 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -1.234 11.885 3.908 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -0.355 10.414 4.274 1.00 0.70 H new ATOM 0 HD2 ARG C 37 0.722 12.301 5.388 1.00 1.05 H new ATOM 0 HD3 ARG C 37 1.794 11.659 4.160 1.00 1.05 H new ATOM 0 HE ARG C 37 0.122 14.120 3.755 1.00 1.72 H new ATOM 0 HH11 ARG C 37 3.122 12.286 3.306 1.00 2.37 H new ATOM 0 HH12 ARG C 37 3.920 13.597 2.432 1.00 2.37 H new ATOM 0 HH21 ARG C 37 1.163 15.786 2.642 1.00 3.33 H new ATOM 0 HH22 ARG C 37 2.816 15.568 2.058 1.00 3.33 H new ATOM 512 N CYS C 38 -0.217 9.006 -0.288 1.00 0.37 N ATOM 513 CA CYS C 38 0.087 8.818 -1.700 1.00 0.36 C ATOM 514 C CYS C 38 -1.046 8.093 -2.419 1.00 0.36 C ATOM 515 O CYS C 38 -1.177 8.181 -3.639 1.00 0.42 O ATOM 516 CB CYS C 38 1.411 8.068 -1.868 1.00 0.34 C ATOM 517 SG CYS C 38 2.853 9.086 -1.487 1.00 0.54 S ATOM 0 H CYS C 38 0.133 8.267 0.321 1.00 0.37 H new ATOM 0 HA CYS C 38 0.189 9.802 -2.157 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.410 7.192 -1.220 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.489 7.706 -2.893 1.00 0.34 H new ATOM 0 HG CYS C 38 3.549 8.518 -0.548 1.00 0.54 H new ATOM 522 N HIS C 39 -1.862 7.373 -1.664 1.00 0.35 N ATOM 523 CA HIS C 39 -2.980 6.640 -2.247 1.00 0.39 C ATOM 524 C HIS C 39 -4.281 7.412 -2.076 1.00 0.46 C ATOM 525 O HIS C 39 -5.123 7.437 -2.973 1.00 0.61 O ATOM 526 CB HIS C 39 -3.108 5.253 -1.614 1.00 0.43 C ATOM 527 CG HIS C 39 -2.090 4.274 -2.108 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.422 3.044 -2.629 1.00 0.55 N ATOM 529 CD2 HIS C 39 -0.738 4.345 -2.153 1.00 0.53 C ATOM 530 CE1 HIS C 39 -1.321 2.402 -2.971 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.287 3.168 -2.695 1.00 0.56 N ATOM 0 H HIS C 39 -1.774 7.280 -0.652 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.782 6.521 -3.312 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -3.015 5.346 -0.532 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -4.105 4.861 -1.816 1.00 0.43 H new ATOM 0 HD1 HIS C 39 -3.371 2.685 -2.734 1.00 0.55 H new ATOM 0 HD2 HIS C 39 -0.129 5.174 -1.824 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -1.276 1.414 -3.405 1.00 0.59 H new ATOM 540 N PHE C 40 -4.434 8.041 -0.924 1.00 0.41 N ATOM 541 CA PHE C 40 -5.631 8.799 -0.611 1.00 0.49 C ATOM 542 C PHE C 40 -5.239 10.155 -0.039 1.00 0.54 C ATOM 543 O PHE C 40 -4.181 10.291 0.572 1.00 0.72 O ATOM 544 CB PHE C 40 -6.498 8.031 0.395 1.00 0.51 C ATOM 545 CG PHE C 40 -7.025 6.722 -0.130 1.00 0.56 C ATOM 546 CD1 PHE C 40 -8.201 6.674 -0.864 1.00 0.71 C ATOM 547 CD2 PHE C 40 -6.342 5.540 0.110 1.00 0.55 C ATOM 548 CE1 PHE C 40 -8.685 5.474 -1.347 1.00 0.80 C ATOM 549 CE2 PHE C 40 -6.822 4.336 -0.372 1.00 0.66 C ATOM 550 CZ PHE C 40 -8.002 4.306 -1.100 1.00 0.77 C ATOM 0 H PHE C 40 -3.734 8.040 -0.182 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.209 8.947 -1.523 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.912 7.841 1.295 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.339 8.659 0.689 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -8.745 7.586 -1.060 1.00 0.71 H new ATOM 0 HD2 PHE C 40 -5.425 5.560 0.680 1.00 0.55 H new ATOM 0 HE1 PHE C 40 -9.601 5.453 -1.919 1.00 0.80 H new ATOM 0 HE2 PHE C 40 -6.279 3.422 -0.182 1.00 0.66 H new ATOM 0 HZ PHE C 40 -8.384 3.367 -1.472 1.00 0.77 H new ATOM 560 N PRO C 41 -6.066 11.188 -0.254 1.00 0.89 N ATOM 561 CA PRO C 41 -5.806 12.519 0.285 1.00 1.04 C ATOM 562 C PRO C 41 -5.873 12.528 1.806 1.00 1.30 C ATOM 563 O PRO C 41 -6.741 11.888 2.405 1.00 1.93 O ATOM 564 CB PRO C 41 -6.922 13.388 -0.310 1.00 1.81 C ATOM 565 CG PRO C 41 -7.490 12.584 -1.427 1.00 2.12 C ATOM 566 CD PRO C 41 -7.310 11.151 -1.030 1.00 1.43 C ATOM 0 HA PRO C 41 -4.808 12.876 0.031 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -7.683 13.617 0.436 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -6.531 14.340 -0.669 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -8.543 12.818 -1.581 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -6.976 12.798 -2.364 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -8.148 10.787 -0.436 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -7.227 10.497 -1.898 1.00 1.43 H new ATOM 574 N ALA C 42 -4.959 13.271 2.416 1.00 1.64 N ATOM 575 CA ALA C 42 -4.823 13.317 3.870 1.00 2.34 C ATOM 576 C ALA C 42 -6.052 13.928 4.539 1.00 1.92 C ATOM 577 O ALA C 42 -6.173 13.913 5.765 1.00 2.41 O ATOM 578 CB ALA C 42 -3.571 14.087 4.256 1.00 3.30 C ATOM 0 H ALA C 42 -4.290 13.859 1.919 1.00 1.64 H new ATOM 0 HA ALA C 42 -4.736 12.290 4.225 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -3.481 14.114 5.342 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -2.696 13.595 3.831 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -3.637 15.105 3.872 1.00 3.30 H new ATOM 584 N GLY C 43 -6.951 14.480 3.730 1.00 1.37 N ATOM 585 CA GLY C 43 -8.225 14.942 4.241 1.00 1.46 C ATOM 586 C GLY C 43 -9.052 13.781 4.751 1.00 1.21 C ATOM 587 O GLY C 43 -9.891 13.936 5.639 1.00 1.41 O ATOM 0 H GLY C 43 -6.818 14.615 2.728 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -8.061 15.659 5.046 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -8.770 15.465 3.455 1.00 1.46 H new ATOM 591 N THR C 44 -8.797 12.611 4.186 1.00 0.90 N ATOM 592 CA THR C 44 -9.419 11.386 4.641 1.00 0.76 C ATOM 593 C THR C 44 -8.582 10.784 5.766 1.00 0.65 C ATOM 594 O THR C 44 -7.362 10.654 5.641 1.00 0.73 O ATOM 595 CB THR C 44 -9.548 10.371 3.488 1.00 0.83 C ATOM 596 OG1 THR C 44 -10.202 10.989 2.371 1.00 1.03 O ATOM 597 CG2 THR C 44 -10.335 9.141 3.920 1.00 0.99 C ATOM 0 H THR C 44 -8.155 12.488 3.403 1.00 0.90 H new ATOM 0 HA THR C 44 -10.420 11.617 5.005 1.00 0.76 H new ATOM 0 HB THR C 44 -8.545 10.053 3.203 1.00 0.83 H new ATOM 0 HG1 THR C 44 -10.281 10.342 1.639 1.00 1.03 H new ATOM 0 HG21 THR C 44 -10.409 8.444 3.085 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.825 8.657 4.753 1.00 0.99 H new ATOM 0 HG23 THR C 44 -11.336 9.440 4.232 1.00 0.99 H new ATOM 605 N SER C 45 -9.232 10.414 6.854 1.00 0.67 N ATOM 606 CA SER C 45 -8.526 9.909 8.014 1.00 0.69 C ATOM 607 C SER C 45 -8.320 8.405 7.904 1.00 0.61 C ATOM 608 O SER C 45 -9.280 7.629 7.882 1.00 0.66 O ATOM 609 CB SER C 45 -9.293 10.262 9.289 1.00 0.91 C ATOM 610 OG SER C 45 -9.464 11.668 9.396 1.00 1.60 O ATOM 0 H SER C 45 -10.246 10.454 6.957 1.00 0.67 H new ATOM 0 HA SER C 45 -7.544 10.379 8.059 1.00 0.69 H new ATOM 0 HB2 SER C 45 -10.266 9.771 9.282 1.00 0.91 H new ATOM 0 HB3 SER C 45 -8.754 9.888 10.160 1.00 0.91 H new ATOM 0 HG SER C 45 -9.958 11.876 10.216 1.00 1.60 H new ATOM 616 N ARG C 46 -7.053 8.017 7.814 1.00 0.66 N ATOM 617 CA ARG C 46 -6.668 6.621 7.672 1.00 0.70 C ATOM 618 C ARG C 46 -7.198 5.781 8.834 1.00 0.82 C ATOM 619 O ARG C 46 -7.139 6.197 9.992 1.00 0.97 O ATOM 620 CB ARG C 46 -5.142 6.510 7.571 1.00 0.86 C ATOM 621 CG ARG C 46 -4.391 7.003 8.799 1.00 1.10 C ATOM 622 CD ARG C 46 -2.888 6.991 8.572 1.00 1.09 C ATOM 623 NE ARG C 46 -2.147 7.431 9.753 1.00 1.43 N ATOM 624 CZ ARG C 46 -0.817 7.487 9.823 1.00 1.76 C ATOM 625 NH1 ARG C 46 -0.078 7.206 8.758 1.00 1.65 N ATOM 626 NH2 ARG C 46 -0.227 7.852 10.953 1.00 2.68 N ATOM 0 H ARG C 46 -6.264 8.663 7.838 1.00 0.66 H new ATOM 0 HA ARG C 46 -7.112 6.231 6.756 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -4.877 5.468 7.393 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -4.806 7.077 6.703 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -4.715 8.014 9.044 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -4.636 6.374 9.654 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -2.571 5.984 8.301 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -2.644 7.639 7.730 1.00 1.09 H new ATOM 0 HE ARG C 46 -2.681 7.713 10.575 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -0.527 6.946 7.880 1.00 1.65 H new ATOM 0 HH12 ARG C 46 0.939 7.250 8.817 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -0.791 8.090 11.769 1.00 2.68 H new ATOM 0 HH22 ARG C 46 0.791 7.895 11.006 1.00 2.68 H new ATOM 640 N PRO C 47 -7.740 4.595 8.526 1.00 0.82 N ATOM 641 CA PRO C 47 -8.365 3.721 9.523 1.00 1.01 C ATOM 642 C PRO C 47 -7.359 3.125 10.504 1.00 1.13 C ATOM 643 O PRO C 47 -6.290 2.646 10.110 1.00 1.14 O ATOM 644 CB PRO C 47 -9.007 2.616 8.679 1.00 1.02 C ATOM 645 CG PRO C 47 -8.220 2.594 7.417 1.00 0.83 C ATOM 646 CD PRO C 47 -7.793 4.012 7.172 1.00 0.70 C ATOM 0 HA PRO C 47 -9.072 4.268 10.147 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -8.964 1.654 9.189 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -10.059 2.827 8.485 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -7.356 1.936 7.507 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -8.821 2.219 6.589 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.823 4.059 6.677 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -8.502 4.540 6.535 1.00 0.70 H new ATOM 654 N GLY C 48 -7.713 3.149 11.784 1.00 1.31 N ATOM 655 CA GLY C 48 -6.852 2.595 12.807 1.00 1.49 C ATOM 656 C GLY C 48 -7.093 1.114 13.001 1.00 1.61 C ATOM 657 O GLY C 48 -6.318 0.429 13.667 1.00 1.90 O ATOM 0 H GLY C 48 -8.587 3.545 12.131 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -5.810 2.761 12.534 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -7.023 3.118 13.748 1.00 1.49 H new ATOM 661 N THR C 49 -8.162 0.617 12.397 1.00 1.53 N ATOM 662 CA THR C 49 -8.522 -0.788 12.499 1.00 1.70 C ATOM 663 C THR C 49 -7.860 -1.605 11.394 1.00 1.25 C ATOM 664 O THR C 49 -8.210 -2.764 11.162 1.00 1.89 O ATOM 665 CB THR C 49 -10.050 -0.969 12.425 1.00 2.25 C ATOM 666 OG1 THR C 49 -10.570 -0.274 11.281 1.00 2.72 O ATOM 667 CG2 THR C 49 -10.719 -0.449 13.686 1.00 2.75 C ATOM 0 H THR C 49 -8.800 1.172 11.826 1.00 1.53 H new ATOM 0 HA THR C 49 -8.166 -1.147 13.465 1.00 1.70 H new ATOM 0 HB THR C 49 -10.264 -2.034 12.333 1.00 2.25 H new ATOM 0 HG1 THR C 49 -11.542 -0.395 11.239 1.00 2.72 H new ATOM 0 HG21 THR C 49 -11.797 -0.588 13.610 1.00 2.75 H new ATOM 0 HG22 THR C 49 -10.343 -0.997 14.550 1.00 2.75 H new ATOM 0 HG23 THR C 49 -10.497 0.612 13.805 1.00 2.75 H new ATOM 675 N GLY C 50 -6.908 -0.990 10.709 1.00 0.82 N ATOM 676 CA GLY C 50 -6.188 -1.679 9.661 1.00 0.74 C ATOM 677 C GLY C 50 -6.015 -0.830 8.424 1.00 0.57 C ATOM 678 O GLY C 50 -6.997 -0.458 7.780 1.00 0.60 O ATOM 0 H GLY C 50 -6.621 -0.023 10.861 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -5.208 -1.977 10.033 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -6.721 -2.593 9.399 1.00 0.74 H new ATOM 682 N LEU C 51 -4.769 -0.524 8.099 1.00 0.50 N ATOM 683 CA LEU C 51 -4.450 0.272 6.926 1.00 0.41 C ATOM 684 C LEU C 51 -4.705 -0.555 5.668 1.00 0.32 C ATOM 685 O LEU C 51 -4.195 -1.670 5.525 1.00 0.33 O ATOM 686 CB LEU C 51 -2.988 0.733 6.992 1.00 0.50 C ATOM 687 CG LEU C 51 -2.665 2.084 6.333 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.891 2.036 4.831 1.00 0.87 C ATOM 689 CD2 LEU C 51 -3.490 3.197 6.960 1.00 0.86 C ATOM 0 H LEU C 51 -3.955 -0.819 8.638 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.085 1.157 6.896 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -2.694 0.786 8.040 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.368 -0.032 6.525 1.00 0.50 H new ATOM 0 HG LEU C 51 -1.609 2.293 6.506 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.653 3.007 4.396 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -2.248 1.274 4.390 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.934 1.793 4.628 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -3.247 4.145 6.480 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -4.550 2.984 6.826 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -3.265 3.261 8.025 1.00 0.86 H new ATOM 701 N ARG C 52 -5.504 -0.009 4.767 1.00 0.32 N ATOM 702 CA ARG C 52 -5.905 -0.728 3.572 1.00 0.33 C ATOM 703 C ARG C 52 -5.360 -0.056 2.321 1.00 0.32 C ATOM 704 O ARG C 52 -5.461 1.158 2.162 1.00 0.42 O ATOM 705 CB ARG C 52 -7.431 -0.798 3.493 1.00 0.48 C ATOM 706 CG ARG C 52 -8.069 -1.573 4.632 1.00 0.66 C ATOM 707 CD ARG C 52 -9.587 -1.519 4.567 1.00 0.79 C ATOM 708 NE ARG C 52 -10.099 -0.159 4.732 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.366 0.131 5.026 1.00 1.77 C ATOM 710 NH1 ARG C 52 -12.262 -0.838 5.156 1.00 1.77 N ATOM 711 NH2 ARG C 52 -11.740 1.395 5.175 1.00 2.65 N ATOM 0 H ARG C 52 -5.888 0.933 4.842 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.495 -1.736 3.629 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -7.832 0.216 3.486 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.716 -1.260 2.548 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.740 -2.611 4.595 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -7.731 -1.165 5.584 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.922 -1.918 3.610 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -10.005 -2.160 5.343 1.00 0.79 H new ATOM 0 HE ARG C 52 -9.446 0.616 4.615 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.983 -1.811 5.031 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -13.230 -0.610 5.381 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -11.058 2.145 5.065 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -12.710 1.617 5.400 1.00 2.65 H new ATOM 725 N CYS C 53 -4.764 -0.856 1.443 1.00 0.33 N ATOM 726 CA CYS C 53 -4.353 -0.372 0.134 1.00 0.41 C ATOM 727 C CYS C 53 -5.597 -0.184 -0.731 1.00 0.45 C ATOM 728 O CYS C 53 -6.687 -0.574 -0.315 1.00 0.47 O ATOM 729 CB CYS C 53 -3.391 -1.360 -0.521 1.00 0.47 C ATOM 730 SG CYS C 53 -4.206 -2.796 -1.243 1.00 0.49 S ATOM 0 H CYS C 53 -4.556 -1.840 1.615 1.00 0.33 H new ATOM 0 HA CYS C 53 -3.834 0.580 0.241 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -2.828 -0.844 -1.299 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.670 -1.699 0.223 1.00 0.47 H new ATOM 0 HG CYS C 53 -3.580 -3.877 -0.883 1.00 0.49 H new ATOM 735 N ARG C 54 -5.445 0.356 -1.938 1.00 0.58 N ATOM 736 CA ARG C 54 -6.607 0.779 -2.722 1.00 0.68 C ATOM 737 C ARG C 54 -7.586 -0.372 -2.985 1.00 0.64 C ATOM 738 O ARG C 54 -8.797 -0.188 -2.875 1.00 0.68 O ATOM 739 CB ARG C 54 -6.184 1.447 -4.041 1.00 0.87 C ATOM 740 CG ARG C 54 -5.522 0.519 -5.049 1.00 1.28 C ATOM 741 CD ARG C 54 -5.141 1.263 -6.320 1.00 1.82 C ATOM 742 NE ARG C 54 -6.306 1.853 -6.982 1.00 2.43 N ATOM 743 CZ ARG C 54 -6.255 2.915 -7.789 1.00 3.20 C ATOM 744 NH1 ARG C 54 -5.092 3.495 -8.056 1.00 3.47 N ATOM 745 NH2 ARG C 54 -7.367 3.385 -8.336 1.00 4.09 N ATOM 0 H ARG C 54 -4.544 0.510 -2.391 1.00 0.58 H new ATOM 0 HA ARG C 54 -7.133 1.519 -2.118 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -7.065 1.893 -4.504 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -5.497 2.262 -3.814 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -4.632 0.073 -4.606 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -6.200 -0.299 -5.293 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -4.425 2.049 -6.079 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -4.643 0.577 -7.006 1.00 1.82 H new ATOM 0 HE ARG C 54 -7.216 1.424 -6.816 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -4.233 3.130 -7.644 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -5.057 4.306 -8.673 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -8.261 2.935 -8.140 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -7.328 4.197 -8.953 1.00 4.09 H new ATOM 759 N SER C 55 -7.075 -1.558 -3.302 1.00 0.62 N ATOM 760 CA SER C 55 -7.942 -2.694 -3.601 1.00 0.65 C ATOM 761 C SER C 55 -8.672 -3.183 -2.347 1.00 0.60 C ATOM 762 O SER C 55 -9.886 -3.389 -2.368 1.00 0.68 O ATOM 763 CB SER C 55 -7.143 -3.835 -4.232 1.00 0.72 C ATOM 764 OG SER C 55 -7.993 -4.888 -4.650 1.00 1.54 O ATOM 0 H SER C 55 -6.076 -1.757 -3.358 1.00 0.62 H new ATOM 0 HA SER C 55 -8.692 -2.357 -4.317 1.00 0.65 H new ATOM 0 HB2 SER C 55 -6.580 -3.459 -5.086 1.00 0.72 H new ATOM 0 HB3 SER C 55 -6.417 -4.214 -3.513 1.00 0.72 H new ATOM 0 HG SER C 55 -7.456 -5.603 -5.051 1.00 1.54 H new ATOM 770 N CYS C 56 -7.934 -3.360 -1.254 1.00 0.52 N ATOM 771 CA CYS C 56 -8.525 -3.849 -0.010 1.00 0.54 C ATOM 772 C CYS C 56 -9.394 -2.774 0.651 1.00 0.61 C ATOM 773 O CYS C 56 -10.227 -3.077 1.504 1.00 0.72 O ATOM 774 CB CYS C 56 -7.435 -4.309 0.963 1.00 0.50 C ATOM 775 SG CYS C 56 -6.273 -5.522 0.283 1.00 0.65 S ATOM 0 H CYS C 56 -6.932 -3.174 -1.203 1.00 0.52 H new ATOM 0 HA CYS C 56 -9.159 -4.700 -0.259 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.874 -3.436 1.297 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.912 -4.738 1.845 1.00 0.50 H new ATOM 0 HG CYS C 56 -5.347 -4.906 -0.390 1.00 0.65 H new ATOM 780 N SER C 57 -9.186 -1.519 0.261 1.00 0.62 N ATOM 781 CA SER C 57 -9.942 -0.402 0.822 1.00 0.74 C ATOM 782 C SER C 57 -11.268 -0.234 0.087 1.00 0.89 C ATOM 783 O SER C 57 -12.165 0.470 0.555 1.00 1.13 O ATOM 784 CB SER C 57 -9.119 0.892 0.736 1.00 0.78 C ATOM 785 OG SER C 57 -9.754 1.965 1.413 1.00 1.25 O ATOM 0 H SER C 57 -8.499 -1.249 -0.443 1.00 0.62 H new ATOM 0 HA SER C 57 -10.151 -0.616 1.870 1.00 0.74 H new ATOM 0 HB2 SER C 57 -8.132 0.724 1.166 1.00 0.78 H new ATOM 0 HB3 SER C 57 -8.970 1.159 -0.310 1.00 0.78 H new ATOM 0 HG SER C 57 -10.723 1.819 1.422 1.00 1.25 H new ATOM 791 N GLY C 58 -11.390 -0.885 -1.059 1.00 0.86 N ATOM 792 CA GLY C 58 -12.605 -0.788 -1.837 1.00 1.06 C ATOM 793 C GLY C 58 -13.670 -1.740 -1.346 1.00 1.50 C ATOM 794 O GLY C 58 -13.466 -2.954 -1.334 1.00 2.19 O ATOM 0 H GLY C 58 -10.667 -1.480 -1.464 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -12.983 0.233 -1.792 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -12.383 -1.000 -2.883 1.00 1.06 H new