USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=14 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 27 CYS SG : rot 4:sc= 1.7 USER MOD Set 1.2: C 29 HIS : no HD1:sc= -0.0144 X(o=2.7,f=2.6) USER MOD Set 1.3: C 30 CYS SG : rot 139:sc=-0.00588 USER MOD Set 1.4: C 53 CYS SG : rot -53:sc= 0.937 USER MOD Set 1.5: C 56 CYS SG : rot 143:sc= 0.0554 USER MOD Set 2.1: C 15 CYS SG : rot -168:sc= 1.06 USER MOD Set 2.2: C 18 CYS SG : rot -68:sc= 1.2 USER MOD Set 2.3: C 35 HIS : no HD1:sc= 0.139 K(o=1.8,f=-1.9!) USER MOD Set 2.4: C 38 CYS SG : rot 123:sc= -0.645 USER MOD Single : C 22 THR OG1 : rot 180:sc= 0 USER MOD Single : C 28 THR OG1 : rot -72:sc= 0.757 USER MOD Single : C 39 HIS : no HD1:sc= -0.412 K(o=-0.41,f=-1.7) USER MOD Single : C 44 THR OG1 : rot -169:sc= -0.406 USER MOD Single : C 45 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0.0208 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot -39:sc=0.000431 USER MOD ----------------------------------------------------------------- ATOM 167 N ARG C 14 8.856 -0.083 -0.205 1.00 1.06 N ATOM 168 CA ARG C 14 8.994 1.271 -0.720 1.00 0.77 C ATOM 169 C ARG C 14 7.708 1.707 -1.413 1.00 0.65 C ATOM 170 O ARG C 14 7.104 0.933 -2.155 1.00 0.73 O ATOM 171 CB ARG C 14 10.171 1.359 -1.697 1.00 0.75 C ATOM 172 CG ARG C 14 10.368 2.743 -2.292 1.00 1.01 C ATOM 173 CD ARG C 14 11.613 2.800 -3.157 1.00 1.12 C ATOM 174 NE ARG C 14 12.836 2.673 -2.367 1.00 1.74 N ATOM 175 CZ ARG C 14 14.036 2.413 -2.884 1.00 2.20 C ATOM 176 NH1 ARG C 14 14.171 2.207 -4.188 1.00 2.19 N ATOM 177 NH2 ARG C 14 15.099 2.353 -2.094 1.00 3.18 N ATOM 0 HA ARG C 14 9.188 1.939 0.120 1.00 0.77 H new ATOM 0 HB2 ARG C 14 11.084 1.062 -1.180 1.00 0.75 H new ATOM 0 HB3 ARG C 14 10.015 0.644 -2.505 1.00 0.75 H new ATOM 0 HG2 ARG C 14 9.496 3.012 -2.888 1.00 1.01 H new ATOM 0 HG3 ARG C 14 10.446 3.478 -1.491 1.00 1.01 H new ATOM 0 HD2 ARG C 14 11.576 2.002 -3.898 1.00 1.12 H new ATOM 0 HD3 ARG C 14 11.631 3.743 -3.704 1.00 1.12 H new ATOM 0 HE ARG C 14 12.766 2.791 -1.356 1.00 1.74 H new ATOM 0 HH11 ARG C 14 13.354 2.247 -4.798 1.00 2.19 H new ATOM 0 HH12 ARG C 14 15.091 2.008 -4.580 1.00 2.19 H new ATOM 0 HH21 ARG C 14 14.998 2.506 -1.091 1.00 3.18 H new ATOM 0 HH22 ARG C 14 16.018 2.154 -2.490 1.00 3.18 H new ATOM 191 N CYS C 15 7.295 2.938 -1.156 1.00 0.53 N ATOM 192 CA CYS C 15 6.106 3.498 -1.778 1.00 0.46 C ATOM 193 C CYS C 15 6.450 4.017 -3.171 1.00 0.42 C ATOM 194 O CYS C 15 7.059 5.077 -3.317 1.00 0.40 O ATOM 195 CB CYS C 15 5.563 4.614 -0.880 1.00 0.46 C ATOM 196 SG CYS C 15 4.302 5.685 -1.606 1.00 0.48 S ATOM 0 H CYS C 15 7.771 3.573 -0.515 1.00 0.53 H new ATOM 0 HA CYS C 15 5.336 2.734 -1.891 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.148 4.158 0.019 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.400 5.237 -0.564 1.00 0.46 H new ATOM 0 HG CYS C 15 4.121 6.722 -0.843 1.00 0.48 H new ATOM 201 N GLY C 16 6.039 3.268 -4.189 1.00 0.56 N ATOM 202 CA GLY C 16 6.409 3.585 -5.558 1.00 0.65 C ATOM 203 C GLY C 16 5.678 4.794 -6.104 1.00 0.54 C ATOM 204 O GLY C 16 6.030 5.315 -7.160 1.00 0.61 O ATOM 0 H GLY C 16 5.451 2.440 -4.089 1.00 0.56 H new ATOM 0 HA2 GLY C 16 7.483 3.765 -5.606 1.00 0.65 H new ATOM 0 HA3 GLY C 16 6.201 2.724 -6.193 1.00 0.65 H new ATOM 208 N VAL C 17 4.666 5.247 -5.379 1.00 0.52 N ATOM 209 CA VAL C 17 3.885 6.403 -5.794 1.00 0.65 C ATOM 210 C VAL C 17 4.732 7.675 -5.738 1.00 0.66 C ATOM 211 O VAL C 17 4.499 8.626 -6.483 1.00 0.86 O ATOM 212 CB VAL C 17 2.634 6.581 -4.910 1.00 0.78 C ATOM 213 CG1 VAL C 17 1.745 7.697 -5.443 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.854 5.279 -4.812 1.00 0.94 C ATOM 0 H VAL C 17 4.366 4.830 -4.498 1.00 0.52 H new ATOM 0 HA VAL C 17 3.565 6.227 -6.821 1.00 0.65 H new ATOM 0 HB VAL C 17 2.966 6.859 -3.910 1.00 0.78 H new ATOM 0 HG11 VAL C 17 0.870 7.802 -4.802 1.00 1.04 H new ATOM 0 HG12 VAL C 17 2.303 8.633 -5.452 1.00 1.04 H new ATOM 0 HG13 VAL C 17 1.425 7.455 -6.457 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.976 5.427 -4.184 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.539 4.968 -5.808 1.00 0.94 H new ATOM 0 HG23 VAL C 17 2.487 4.508 -4.374 1.00 0.94 H new ATOM 224 N CYS C 18 5.720 7.680 -4.851 1.00 0.55 N ATOM 225 CA CYS C 18 6.615 8.823 -4.722 1.00 0.70 C ATOM 226 C CYS C 18 8.071 8.395 -4.888 1.00 0.68 C ATOM 227 O CYS C 18 8.890 9.137 -5.430 1.00 0.84 O ATOM 228 CB CYS C 18 6.418 9.501 -3.367 1.00 0.82 C ATOM 229 SG CYS C 18 6.774 8.433 -1.958 1.00 0.82 S ATOM 0 H CYS C 18 5.921 6.910 -4.214 1.00 0.55 H new ATOM 0 HA CYS C 18 6.374 9.534 -5.512 1.00 0.70 H new ATOM 0 HB2 CYS C 18 7.060 10.381 -3.315 1.00 0.82 H new ATOM 0 HB3 CYS C 18 5.389 9.852 -3.294 1.00 0.82 H new ATOM 0 HG CYS C 18 5.877 7.495 -1.887 1.00 0.82 H new ATOM 234 N GLY C 19 8.390 7.194 -4.418 1.00 0.60 N ATOM 235 CA GLY C 19 9.744 6.692 -4.523 1.00 0.67 C ATOM 236 C GLY C 19 10.406 6.548 -3.168 1.00 0.68 C ATOM 237 O GLY C 19 11.508 6.014 -3.061 1.00 0.77 O ATOM 0 H GLY C 19 7.732 6.559 -3.966 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.733 5.725 -5.025 1.00 0.67 H new ATOM 0 HA3 GLY C 19 10.333 7.367 -5.144 1.00 0.67 H new ATOM 241 N ASP C 20 9.731 7.022 -2.129 1.00 0.70 N ATOM 242 CA ASP C 20 10.264 6.959 -0.773 1.00 0.70 C ATOM 243 C ASP C 20 9.620 5.830 0.016 1.00 0.52 C ATOM 244 O ASP C 20 8.443 5.517 -0.170 1.00 0.44 O ATOM 245 CB ASP C 20 10.037 8.280 -0.030 1.00 0.80 C ATOM 246 CG ASP C 20 10.885 9.415 -0.562 1.00 1.30 C ATOM 247 OD1 ASP C 20 12.027 9.588 -0.084 1.00 1.40 O ATOM 248 OD2 ASP C 20 10.417 10.146 -1.456 1.00 2.10 O ATOM 0 H ASP C 20 8.810 7.456 -2.199 1.00 0.70 H new ATOM 0 HA ASP C 20 11.335 6.773 -0.857 1.00 0.70 H new ATOM 0 HB2 ASP C 20 8.985 8.555 -0.104 1.00 0.80 H new ATOM 0 HB3 ASP C 20 10.255 8.137 1.028 1.00 0.80 H new ATOM 253 N GLY C 21 10.398 5.215 0.892 1.00 0.55 N ATOM 254 CA GLY C 21 9.860 4.219 1.794 1.00 0.51 C ATOM 255 C GLY C 21 9.834 4.723 3.220 1.00 0.45 C ATOM 256 O GLY C 21 9.481 3.989 4.142 1.00 0.51 O ATOM 0 H GLY C 21 11.398 5.389 0.995 1.00 0.55 H new ATOM 0 HA2 GLY C 21 8.850 3.951 1.483 1.00 0.51 H new ATOM 0 HA3 GLY C 21 10.462 3.312 1.738 1.00 0.51 H new ATOM 260 N THR C 22 10.218 5.981 3.392 1.00 0.44 N ATOM 261 CA THR C 22 10.237 6.618 4.699 1.00 0.46 C ATOM 262 C THR C 22 8.829 6.707 5.281 1.00 0.39 C ATOM 263 O THR C 22 7.939 7.304 4.668 1.00 0.41 O ATOM 264 CB THR C 22 10.835 8.034 4.602 1.00 0.60 C ATOM 265 OG1 THR C 22 12.092 7.984 3.911 1.00 1.06 O ATOM 266 CG2 THR C 22 11.034 8.640 5.985 1.00 0.90 C ATOM 0 H THR C 22 10.524 6.586 2.630 1.00 0.44 H new ATOM 0 HA THR C 22 10.856 6.007 5.356 1.00 0.46 H new ATOM 0 HB THR C 22 10.137 8.662 4.049 1.00 0.60 H new ATOM 0 HG1 THR C 22 12.468 8.887 3.850 1.00 1.06 H new ATOM 0 HG21 THR C 22 11.457 9.640 5.887 1.00 0.90 H new ATOM 0 HG22 THR C 22 10.074 8.701 6.497 1.00 0.90 H new ATOM 0 HG23 THR C 22 11.714 8.013 6.562 1.00 0.90 H new ATOM 274 N ASP C 23 8.641 6.101 6.453 1.00 0.41 N ATOM 275 CA ASP C 23 7.343 6.084 7.129 1.00 0.45 C ATOM 276 C ASP C 23 6.288 5.476 6.208 1.00 0.38 C ATOM 277 O ASP C 23 5.237 6.062 5.951 1.00 0.42 O ATOM 278 CB ASP C 23 6.950 7.502 7.578 1.00 0.59 C ATOM 279 CG ASP C 23 5.656 7.544 8.376 1.00 1.39 C ATOM 280 OD1 ASP C 23 5.498 6.725 9.307 1.00 1.75 O ATOM 281 OD2 ASP C 23 4.776 8.370 8.055 1.00 2.23 O ATOM 0 H ASP C 23 9.379 5.611 6.958 1.00 0.41 H new ATOM 0 HA ASP C 23 7.412 5.465 8.024 1.00 0.45 H new ATOM 0 HB2 ASP C 23 7.755 7.920 8.182 1.00 0.59 H new ATOM 0 HB3 ASP C 23 6.847 8.138 6.699 1.00 0.59 H new ATOM 286 N VAL C 24 6.594 4.298 5.696 1.00 0.33 N ATOM 287 CA VAL C 24 5.726 3.639 4.740 1.00 0.31 C ATOM 288 C VAL C 24 4.712 2.751 5.459 1.00 0.32 C ATOM 289 O VAL C 24 5.000 2.193 6.520 1.00 0.39 O ATOM 290 CB VAL C 24 6.548 2.810 3.725 1.00 0.36 C ATOM 291 CG1 VAL C 24 7.006 1.483 4.316 1.00 1.14 C ATOM 292 CG2 VAL C 24 5.767 2.604 2.445 1.00 1.16 C ATOM 0 H VAL C 24 7.440 3.777 5.928 1.00 0.33 H new ATOM 0 HA VAL C 24 5.185 4.408 4.190 1.00 0.31 H new ATOM 0 HB VAL C 24 7.447 3.378 3.486 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.580 0.932 3.571 1.00 1.14 H new ATOM 0 HG12 VAL C 24 7.631 1.670 5.190 1.00 1.14 H new ATOM 0 HG13 VAL C 24 6.136 0.896 4.611 1.00 1.14 H new ATOM 0 HG21 VAL C 24 6.363 2.019 1.745 1.00 1.16 H new ATOM 0 HG22 VAL C 24 4.841 2.073 2.665 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.533 3.572 2.002 1.00 1.16 H new ATOM 302 N LEU C 25 3.519 2.650 4.895 1.00 0.29 N ATOM 303 CA LEU C 25 2.471 1.822 5.465 1.00 0.30 C ATOM 304 C LEU C 25 2.375 0.501 4.716 1.00 0.30 C ATOM 305 O LEU C 25 2.868 0.375 3.594 1.00 0.34 O ATOM 306 CB LEU C 25 1.131 2.559 5.429 1.00 0.31 C ATOM 307 CG LEU C 25 1.056 3.811 6.307 1.00 0.37 C ATOM 308 CD1 LEU C 25 -0.246 4.553 6.070 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.193 3.440 7.776 1.00 0.48 C ATOM 0 H LEU C 25 3.252 3.135 4.038 1.00 0.29 H new ATOM 0 HA LEU C 25 2.720 1.612 6.505 1.00 0.30 H new ATOM 0 HB2 LEU C 25 0.918 2.843 4.399 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.346 1.869 5.739 1.00 0.31 H new ATOM 0 HG LEU C 25 1.882 4.469 6.036 1.00 0.37 H new ATOM 0 HD11 LEU C 25 -0.280 5.440 6.703 1.00 0.39 H new ATOM 0 HD12 LEU C 25 -0.309 4.852 5.024 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -1.085 3.901 6.313 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.137 4.342 8.386 1.00 0.48 H new ATOM 0 HD22 LEU C 25 0.387 2.762 8.057 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.153 2.950 7.940 1.00 0.48 H new ATOM 321 N ARG C 26 1.740 -0.474 5.344 1.00 0.31 N ATOM 322 CA ARG C 26 1.651 -1.820 4.801 1.00 0.33 C ATOM 323 C ARG C 26 0.221 -2.326 4.945 1.00 0.29 C ATOM 324 O ARG C 26 -0.387 -2.155 6.001 1.00 0.35 O ATOM 325 CB ARG C 26 2.610 -2.731 5.580 1.00 0.42 C ATOM 326 CG ARG C 26 2.875 -4.081 4.936 1.00 0.98 C ATOM 327 CD ARG C 26 3.904 -3.977 3.822 1.00 0.95 C ATOM 328 NE ARG C 26 4.316 -5.294 3.341 1.00 1.64 N ATOM 329 CZ ARG C 26 5.451 -5.534 2.684 1.00 2.21 C ATOM 330 NH1 ARG C 26 6.300 -4.547 2.423 1.00 2.24 N ATOM 331 NH2 ARG C 26 5.744 -6.771 2.305 1.00 3.18 N ATOM 0 H ARG C 26 1.272 -0.356 6.243 1.00 0.31 H new ATOM 0 HA ARG C 26 1.924 -1.820 3.746 1.00 0.33 H new ATOM 0 HB2 ARG C 26 3.560 -2.212 5.705 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.203 -2.894 6.578 1.00 0.42 H new ATOM 0 HG2 ARG C 26 3.226 -4.783 5.692 1.00 0.98 H new ATOM 0 HG3 ARG C 26 1.944 -4.483 4.536 1.00 0.98 H new ATOM 0 HD2 ARG C 26 3.488 -3.402 2.995 1.00 0.95 H new ATOM 0 HD3 ARG C 26 4.776 -3.432 4.182 1.00 0.95 H new ATOM 0 HE ARG C 26 3.694 -6.082 3.520 1.00 1.64 H new ATOM 0 HH11 ARG C 26 6.086 -3.597 2.726 1.00 2.24 H new ATOM 0 HH12 ARG C 26 7.166 -4.739 1.920 1.00 2.24 H new ATOM 0 HH21 ARG C 26 5.102 -7.535 2.516 1.00 3.18 H new ATOM 0 HH22 ARG C 26 6.611 -6.958 1.802 1.00 3.18 H new ATOM 345 N CYS C 27 -0.336 -2.930 3.896 1.00 0.29 N ATOM 346 CA CYS C 27 -1.689 -3.457 4.000 1.00 0.24 C ATOM 347 C CYS C 27 -1.720 -4.616 4.988 1.00 0.24 C ATOM 348 O CYS C 27 -0.794 -5.416 5.052 1.00 0.30 O ATOM 349 CB CYS C 27 -2.271 -3.914 2.648 1.00 0.29 C ATOM 350 SG CYS C 27 -4.046 -4.282 2.795 1.00 0.37 S ATOM 0 H CYS C 27 0.115 -3.063 2.991 1.00 0.29 H new ATOM 0 HA CYS C 27 -2.315 -2.638 4.353 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -2.118 -3.136 1.900 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.740 -4.800 2.300 1.00 0.29 H new ATOM 0 HG CYS C 27 -4.450 -3.997 3.997 1.00 0.37 H new ATOM 355 N THR C 28 -2.782 -4.682 5.772 1.00 0.25 N ATOM 356 CA THR C 28 -2.957 -5.752 6.739 1.00 0.31 C ATOM 357 C THR C 28 -3.519 -7.004 6.076 1.00 0.33 C ATOM 358 O THR C 28 -3.475 -8.093 6.644 1.00 0.44 O ATOM 359 CB THR C 28 -3.892 -5.309 7.874 1.00 0.39 C ATOM 360 OG1 THR C 28 -5.019 -4.613 7.322 1.00 0.75 O ATOM 361 CG2 THR C 28 -3.162 -4.411 8.862 1.00 0.72 C ATOM 0 H THR C 28 -3.542 -4.002 5.757 1.00 0.25 H new ATOM 0 HA THR C 28 -1.976 -5.985 7.153 1.00 0.31 H new ATOM 0 HB THR C 28 -4.234 -6.195 8.409 1.00 0.39 H new ATOM 0 HG1 THR C 28 -4.735 -3.730 7.006 1.00 0.75 H new ATOM 0 HG21 THR C 28 -3.846 -4.111 9.656 1.00 0.72 H new ATOM 0 HG22 THR C 28 -2.321 -4.953 9.294 1.00 0.72 H new ATOM 0 HG23 THR C 28 -2.795 -3.524 8.345 1.00 0.72 H new ATOM 369 N HIS C 29 -4.048 -6.841 4.870 1.00 0.31 N ATOM 370 CA HIS C 29 -4.614 -7.963 4.127 1.00 0.36 C ATOM 371 C HIS C 29 -3.762 -8.298 2.914 1.00 0.34 C ATOM 372 O HIS C 29 -3.975 -9.312 2.257 1.00 0.40 O ATOM 373 CB HIS C 29 -6.044 -7.653 3.674 1.00 0.41 C ATOM 374 CG HIS C 29 -7.033 -7.571 4.796 1.00 0.68 C ATOM 375 ND1 HIS C 29 -8.264 -6.962 4.676 1.00 0.91 N ATOM 376 CD2 HIS C 29 -6.969 -8.033 6.065 1.00 1.16 C ATOM 377 CE1 HIS C 29 -8.908 -7.050 5.825 1.00 1.23 C ATOM 378 NE2 HIS C 29 -8.144 -7.697 6.684 1.00 1.43 N ATOM 0 H HIS C 29 -4.098 -5.945 4.385 1.00 0.31 H new ATOM 0 HA HIS C 29 -4.631 -8.823 4.797 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -6.046 -6.707 3.132 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.367 -8.423 2.973 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -6.143 -8.569 6.509 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -9.894 -6.658 6.028 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -8.388 -7.912 7.651 1.00 1.43 H new ATOM 387 N CYS C 30 -2.800 -7.438 2.620 1.00 0.29 N ATOM 388 CA CYS C 30 -1.944 -7.622 1.455 1.00 0.33 C ATOM 389 C CYS C 30 -0.516 -7.247 1.788 1.00 0.31 C ATOM 390 O CYS C 30 -0.230 -6.736 2.864 1.00 0.31 O ATOM 391 CB CYS C 30 -2.409 -6.742 0.300 1.00 0.42 C ATOM 392 SG CYS C 30 -4.177 -6.782 0.002 1.00 0.79 S ATOM 0 H CYS C 30 -2.591 -6.605 3.171 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.000 -8.671 1.166 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.110 -5.713 0.500 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -1.893 -7.053 -0.608 1.00 0.42 H new ATOM 0 HG CYS C 30 -4.600 -5.581 -0.261 1.00 0.79 H new ATOM 397 N ALA C 31 0.371 -7.492 0.851 1.00 0.34 N ATOM 398 CA ALA C 31 1.733 -7.033 0.967 1.00 0.37 C ATOM 399 C ALA C 31 1.934 -5.853 0.038 1.00 0.36 C ATOM 400 O ALA C 31 1.927 -6.006 -1.183 1.00 0.42 O ATOM 401 CB ALA C 31 2.709 -8.150 0.633 1.00 0.47 C ATOM 0 H ALA C 31 0.170 -8.010 -0.004 1.00 0.34 H new ATOM 0 HA ALA C 31 1.924 -6.724 1.995 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.730 -7.781 0.727 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.559 -8.982 1.321 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.538 -8.489 -0.389 1.00 0.47 H new ATOM 407 N ALA C 32 2.124 -4.684 0.620 1.00 0.32 N ATOM 408 CA ALA C 32 2.299 -3.465 -0.151 1.00 0.35 C ATOM 409 C ALA C 32 2.805 -2.351 0.743 1.00 0.33 C ATOM 410 O ALA C 32 2.212 -2.063 1.780 1.00 0.40 O ATOM 411 CB ALA C 32 0.993 -3.048 -0.819 1.00 0.37 C ATOM 0 H ALA C 32 2.161 -4.551 1.631 1.00 0.32 H new ATOM 0 HA ALA C 32 3.034 -3.659 -0.932 1.00 0.35 H new ATOM 0 HB1 ALA C 32 1.152 -2.133 -1.390 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.658 -3.840 -1.489 1.00 0.37 H new ATOM 0 HB3 ALA C 32 0.234 -2.873 -0.056 1.00 0.37 H new ATOM 417 N ALA C 33 3.914 -1.757 0.351 1.00 0.38 N ATOM 418 CA ALA C 33 4.461 -0.611 1.049 1.00 0.38 C ATOM 419 C ALA C 33 4.066 0.655 0.313 1.00 0.37 C ATOM 420 O ALA C 33 4.509 0.898 -0.807 1.00 0.42 O ATOM 421 CB ALA C 33 5.969 -0.735 1.154 1.00 0.45 C ATOM 0 H ALA C 33 4.460 -2.054 -0.458 1.00 0.38 H new ATOM 0 HA ALA C 33 4.059 -0.568 2.061 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.370 0.131 1.680 1.00 0.45 H new ATOM 0 HB2 ALA C 33 6.222 -1.642 1.703 1.00 0.45 H new ATOM 0 HB3 ALA C 33 6.401 -0.784 0.154 1.00 0.45 H new ATOM 427 N PHE C 34 3.223 1.453 0.938 1.00 0.34 N ATOM 428 CA PHE C 34 2.701 2.651 0.307 1.00 0.36 C ATOM 429 C PHE C 34 2.404 3.714 1.351 1.00 0.32 C ATOM 430 O PHE C 34 2.287 3.417 2.535 1.00 0.36 O ATOM 431 CB PHE C 34 1.425 2.316 -0.474 1.00 0.45 C ATOM 432 CG PHE C 34 0.306 1.790 0.387 1.00 0.47 C ATOM 433 CD1 PHE C 34 0.269 0.457 0.764 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.709 2.631 0.816 1.00 0.50 C ATOM 435 CE1 PHE C 34 -0.755 -0.026 1.553 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.735 2.152 1.605 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.758 0.822 1.973 1.00 0.61 C ATOM 0 H PHE C 34 2.883 1.293 1.886 1.00 0.34 H new ATOM 0 HA PHE C 34 3.452 3.038 -0.382 1.00 0.36 H new ATOM 0 HB2 PHE C 34 1.082 3.211 -0.993 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.662 1.576 -1.238 1.00 0.45 H new ATOM 0 HD1 PHE C 34 1.051 -0.212 0.436 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.697 3.672 0.530 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -0.771 -1.067 1.841 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.519 2.817 1.934 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.561 0.446 2.589 1.00 0.61 H new ATOM 447 N HIS C 35 2.302 4.953 0.911 1.00 0.32 N ATOM 448 CA HIS C 35 1.865 6.026 1.785 1.00 0.32 C ATOM 449 C HIS C 35 0.389 6.290 1.555 1.00 0.33 C ATOM 450 O HIS C 35 -0.067 6.368 0.412 1.00 0.36 O ATOM 451 CB HIS C 35 2.652 7.315 1.532 1.00 0.33 C ATOM 452 CG HIS C 35 4.110 7.217 1.843 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.045 7.816 1.046 1.00 0.42 N ATOM 454 CD2 HIS C 35 4.737 6.595 2.868 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.218 7.550 1.589 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.084 6.810 2.702 1.00 0.42 N ATOM 0 H HIS C 35 2.515 5.242 -0.044 1.00 0.32 H new ATOM 0 HA HIS C 35 2.042 5.716 2.815 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.534 7.599 0.486 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.218 8.115 2.131 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.268 6.036 3.665 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.164 7.884 1.190 1.00 0.42 H new ATOM 0 HE2 HIS C 35 6.835 6.474 3.305 1.00 0.42 H new ATOM 464 N TRP C 36 -0.344 6.422 2.647 1.00 0.33 N ATOM 465 CA TRP C 36 -1.767 6.719 2.597 1.00 0.34 C ATOM 466 C TRP C 36 -1.987 8.096 1.983 1.00 0.28 C ATOM 467 O TRP C 36 -2.976 8.336 1.295 1.00 0.37 O ATOM 468 CB TRP C 36 -2.352 6.652 4.011 1.00 0.47 C ATOM 469 CG TRP C 36 -3.840 6.787 4.069 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.545 7.894 4.434 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.806 5.776 3.763 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.890 7.632 4.379 1.00 0.54 N ATOM 473 CE2 TRP C 36 -6.077 6.341 3.963 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.719 4.448 3.336 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -7.252 5.625 3.753 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.885 3.739 3.128 1.00 0.66 C ATOM 477 CH2 TRP C 36 -7.137 4.328 3.334 1.00 0.68 C ATOM 0 H TRP C 36 0.028 6.327 3.592 1.00 0.33 H new ATOM 0 HA TRP C 36 -2.275 5.982 1.974 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -2.067 5.703 4.465 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.904 7.441 4.615 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -4.109 8.839 4.724 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.632 8.293 4.611 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.757 3.985 3.172 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -8.219 6.077 3.915 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -5.830 2.711 2.800 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -8.030 3.747 3.159 1.00 0.68 H new ATOM 488 N ARG C 37 -1.032 8.988 2.216 1.00 0.35 N ATOM 489 CA ARG C 37 -1.067 10.327 1.641 1.00 0.44 C ATOM 490 C ARG C 37 -0.772 10.285 0.143 1.00 0.41 C ATOM 491 O ARG C 37 -1.235 11.137 -0.614 1.00 0.51 O ATOM 492 CB ARG C 37 -0.062 11.231 2.353 1.00 0.61 C ATOM 493 CG ARG C 37 -0.418 11.503 3.804 1.00 0.70 C ATOM 494 CD ARG C 37 0.699 12.236 4.524 1.00 1.05 C ATOM 495 NE ARG C 37 0.318 12.614 5.884 1.00 1.72 N ATOM 496 CZ ARG C 37 1.188 12.835 6.867 1.00 2.32 C ATOM 497 NH1 ARG C 37 2.490 12.689 6.654 1.00 2.37 N ATOM 498 NH2 ARG C 37 0.751 13.205 8.065 1.00 3.33 N ATOM 0 H ARG C 37 -0.218 8.806 2.803 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.069 10.733 1.779 1.00 0.44 H new ATOM 0 HB2 ARG C 37 0.925 10.770 2.309 1.00 0.61 H new ATOM 0 HB3 ARG C 37 0.005 12.179 1.819 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -1.332 12.095 3.850 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -0.623 10.561 4.312 1.00 0.70 H new ATOM 0 HD2 ARG C 37 1.585 11.602 4.559 1.00 1.05 H new ATOM 0 HD3 ARG C 37 0.968 13.130 3.961 1.00 1.05 H new ATOM 0 HE ARG C 37 -0.675 12.715 6.092 1.00 1.72 H new ATOM 0 HH11 ARG C 37 2.828 12.406 5.734 1.00 2.37 H new ATOM 0 HH12 ARG C 37 3.153 12.860 7.410 1.00 2.37 H new ATOM 0 HH21 ARG C 37 -0.249 13.319 8.230 1.00 3.33 H new ATOM 0 HH22 ARG C 37 1.415 13.375 8.820 1.00 3.33 H new ATOM 512 N CYS C 38 -0.003 9.287 -0.284 1.00 0.37 N ATOM 513 CA CYS C 38 0.302 9.114 -1.699 1.00 0.36 C ATOM 514 C CYS C 38 -0.850 8.427 -2.423 1.00 0.36 C ATOM 515 O CYS C 38 -1.000 8.559 -3.635 1.00 0.42 O ATOM 516 CB CYS C 38 1.595 8.317 -1.888 1.00 0.34 C ATOM 517 SG CYS C 38 3.098 9.254 -1.522 1.00 0.54 S ATOM 0 H CYS C 38 0.419 8.589 0.328 1.00 0.37 H new ATOM 0 HA CYS C 38 0.442 10.105 -2.131 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.563 7.436 -1.247 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.643 7.961 -2.917 1.00 0.34 H new ATOM 0 HG CYS C 38 3.777 8.641 -0.598 1.00 0.54 H new ATOM 522 N HIS C 39 -1.661 7.701 -1.672 1.00 0.35 N ATOM 523 CA HIS C 39 -2.813 7.013 -2.237 1.00 0.39 C ATOM 524 C HIS C 39 -4.034 7.918 -2.226 1.00 0.46 C ATOM 525 O HIS C 39 -4.765 8.005 -3.212 1.00 0.61 O ATOM 526 CB HIS C 39 -3.113 5.739 -1.448 1.00 0.43 C ATOM 527 CG HIS C 39 -2.440 4.518 -1.986 1.00 0.44 C ATOM 528 ND1 HIS C 39 -3.100 3.328 -2.173 1.00 0.55 N ATOM 529 CD2 HIS C 39 -1.157 4.300 -2.358 1.00 0.53 C ATOM 530 CE1 HIS C 39 -2.255 2.425 -2.633 1.00 0.59 C ATOM 531 NE2 HIS C 39 -1.068 2.989 -2.757 1.00 0.56 N ATOM 0 H HIS C 39 -1.544 7.572 -0.667 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.577 6.748 -3.268 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.805 5.884 -0.412 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -4.190 5.574 -1.440 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -0.354 5.022 -2.344 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -2.494 1.398 -2.868 1.00 0.59 H new ATOM 0 HE2 HIS C 39 -0.223 2.527 -3.094 1.00 0.56 H new ATOM 540 N PHE C 40 -4.239 8.598 -1.112 1.00 0.41 N ATOM 541 CA PHE C 40 -5.393 9.462 -0.945 1.00 0.49 C ATOM 542 C PHE C 40 -4.955 10.890 -0.623 1.00 0.54 C ATOM 543 O PHE C 40 -4.998 11.319 0.532 1.00 0.72 O ATOM 544 CB PHE C 40 -6.290 8.916 0.167 1.00 0.51 C ATOM 545 CG PHE C 40 -6.864 7.562 -0.139 1.00 0.56 C ATOM 546 CD1 PHE C 40 -8.070 7.440 -0.812 1.00 0.71 C ATOM 547 CD2 PHE C 40 -6.203 6.412 0.253 1.00 0.55 C ATOM 548 CE1 PHE C 40 -8.603 6.195 -1.088 1.00 0.80 C ATOM 549 CE2 PHE C 40 -6.730 5.165 -0.021 1.00 0.66 C ATOM 550 CZ PHE C 40 -7.924 5.058 -0.715 1.00 0.77 C ATOM 0 H PHE C 40 -3.616 8.568 -0.305 1.00 0.41 H new ATOM 0 HA PHE C 40 -5.955 9.482 -1.879 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.715 8.858 1.091 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.106 9.617 0.342 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -8.599 8.328 -1.124 1.00 0.71 H new ATOM 0 HD2 PHE C 40 -5.263 6.490 0.780 1.00 0.55 H new ATOM 0 HE1 PHE C 40 -9.552 6.115 -1.596 1.00 0.80 H new ATOM 0 HE2 PHE C 40 -6.212 4.275 0.305 1.00 0.66 H new ATOM 0 HZ PHE C 40 -8.321 4.085 -0.963 1.00 0.77 H new ATOM 560 N PRO C 41 -4.531 11.650 -1.646 1.00 0.89 N ATOM 561 CA PRO C 41 -4.081 13.033 -1.480 1.00 1.04 C ATOM 562 C PRO C 41 -5.244 13.982 -1.210 1.00 1.30 C ATOM 563 O PRO C 41 -5.045 15.165 -0.936 1.00 1.93 O ATOM 564 CB PRO C 41 -3.415 13.372 -2.824 1.00 1.81 C ATOM 565 CG PRO C 41 -3.336 12.085 -3.576 1.00 2.12 C ATOM 566 CD PRO C 41 -4.447 11.228 -3.048 1.00 1.43 C ATOM 0 HA PRO C 41 -3.411 13.140 -0.627 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -3.998 14.111 -3.374 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -2.423 13.798 -2.672 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -3.448 12.252 -4.647 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -2.369 11.605 -3.427 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -5.382 11.401 -3.581 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -4.220 10.166 -3.140 1.00 1.43 H new ATOM 574 N ALA C 42 -6.458 13.450 -1.277 1.00 1.64 N ATOM 575 CA ALA C 42 -7.662 14.243 -1.065 1.00 2.34 C ATOM 576 C ALA C 42 -7.878 14.551 0.413 1.00 1.92 C ATOM 577 O ALA C 42 -8.756 15.334 0.770 1.00 2.41 O ATOM 578 CB ALA C 42 -8.869 13.518 -1.635 1.00 3.30 C ATOM 0 H ALA C 42 -6.635 12.466 -1.478 1.00 1.64 H new ATOM 0 HA ALA C 42 -7.535 15.193 -1.585 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -9.764 14.118 -1.472 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -8.727 13.361 -2.704 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -8.983 12.554 -1.138 1.00 3.30 H new ATOM 584 N GLY C 43 -7.078 13.932 1.267 1.00 1.37 N ATOM 585 CA GLY C 43 -7.185 14.184 2.690 1.00 1.46 C ATOM 586 C GLY C 43 -7.992 13.124 3.406 1.00 1.21 C ATOM 587 O GLY C 43 -8.563 13.378 4.469 1.00 1.41 O ATOM 0 H GLY C 43 -6.357 13.261 1.002 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -6.186 14.231 3.124 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -7.648 15.158 2.850 1.00 1.46 H new ATOM 591 N THR C 44 -8.052 11.938 2.817 1.00 0.90 N ATOM 592 CA THR C 44 -8.754 10.816 3.416 1.00 0.76 C ATOM 593 C THR C 44 -8.067 10.380 4.711 1.00 0.65 C ATOM 594 O THR C 44 -6.837 10.371 4.801 1.00 0.73 O ATOM 595 CB THR C 44 -8.804 9.625 2.439 1.00 0.83 C ATOM 596 OG1 THR C 44 -9.263 10.072 1.156 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.720 8.526 2.958 1.00 0.99 C ATOM 0 H THR C 44 -7.619 11.729 1.918 1.00 0.90 H new ATOM 0 HA THR C 44 -9.771 11.138 3.641 1.00 0.76 H new ATOM 0 HB THR C 44 -7.798 9.215 2.348 1.00 0.83 H new ATOM 0 HG1 THR C 44 -9.460 9.296 0.591 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.735 7.699 2.248 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.353 8.171 3.921 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.729 8.920 3.078 1.00 0.99 H new ATOM 605 N SER C 45 -8.861 10.019 5.706 1.00 0.67 N ATOM 606 CA SER C 45 -8.332 9.585 6.986 1.00 0.69 C ATOM 607 C SER C 45 -8.095 8.078 6.971 1.00 0.61 C ATOM 608 O SER C 45 -8.956 7.309 6.541 1.00 0.66 O ATOM 609 CB SER C 45 -9.306 9.966 8.103 1.00 0.91 C ATOM 610 OG SER C 45 -9.617 11.351 8.048 1.00 1.60 O ATOM 0 H SER C 45 -9.879 10.019 5.650 1.00 0.67 H new ATOM 0 HA SER C 45 -7.379 10.081 7.168 1.00 0.69 H new ATOM 0 HB2 SER C 45 -10.220 9.379 8.011 1.00 0.91 H new ATOM 0 HB3 SER C 45 -8.868 9.725 9.072 1.00 0.91 H new ATOM 0 HG SER C 45 -10.242 11.575 8.769 1.00 1.60 H new ATOM 616 N ARG C 46 -6.914 7.665 7.414 1.00 0.66 N ATOM 617 CA ARG C 46 -6.538 6.256 7.398 1.00 0.70 C ATOM 618 C ARG C 46 -7.308 5.467 8.456 1.00 0.82 C ATOM 619 O ARG C 46 -7.555 5.965 9.556 1.00 0.97 O ATOM 620 CB ARG C 46 -5.032 6.100 7.625 1.00 0.86 C ATOM 621 CG ARG C 46 -4.542 6.656 8.953 1.00 1.10 C ATOM 622 CD ARG C 46 -3.323 5.904 9.461 1.00 1.09 C ATOM 623 NE ARG C 46 -3.664 4.545 9.893 1.00 1.43 N ATOM 624 CZ ARG C 46 -2.794 3.693 10.438 1.00 1.76 C ATOM 625 NH1 ARG C 46 -1.523 4.043 10.598 1.00 1.65 N ATOM 626 NH2 ARG C 46 -3.201 2.489 10.826 1.00 2.68 N ATOM 0 H ARG C 46 -6.198 8.287 7.790 1.00 0.66 H new ATOM 0 HA ARG C 46 -6.794 5.855 6.417 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -4.775 5.042 7.570 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -4.500 6.600 6.816 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -4.296 7.712 8.837 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -5.342 6.594 9.691 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -2.570 5.857 8.674 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -2.880 6.450 10.294 1.00 1.09 H new ATOM 0 HE ARG C 46 -4.627 4.231 9.769 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -1.208 4.967 10.304 1.00 1.65 H new ATOM 0 HH12 ARG C 46 -0.862 3.388 11.015 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -4.177 2.218 10.707 1.00 2.68 H new ATOM 0 HH22 ARG C 46 -2.537 1.836 11.243 1.00 2.68 H new ATOM 640 N PRO C 47 -7.703 4.227 8.125 1.00 0.82 N ATOM 641 CA PRO C 47 -8.442 3.360 9.045 1.00 1.01 C ATOM 642 C PRO C 47 -7.571 2.839 10.186 1.00 1.13 C ATOM 643 O PRO C 47 -6.358 2.656 10.030 1.00 1.14 O ATOM 644 CB PRO C 47 -8.903 2.205 8.153 1.00 1.02 C ATOM 645 CG PRO C 47 -7.900 2.150 7.057 1.00 0.83 C ATOM 646 CD PRO C 47 -7.459 3.570 6.825 1.00 0.70 C ATOM 0 HA PRO C 47 -9.258 3.891 9.534 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -8.937 1.267 8.706 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -9.906 2.381 7.764 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -7.055 1.519 7.333 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -8.334 1.724 6.152 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.408 3.622 6.541 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -8.029 4.041 6.024 1.00 0.70 H new ATOM 654 N GLY C 48 -8.199 2.609 11.331 1.00 1.31 N ATOM 655 CA GLY C 48 -7.500 2.054 12.471 1.00 1.49 C ATOM 656 C GLY C 48 -7.839 0.594 12.677 1.00 1.61 C ATOM 657 O GLY C 48 -7.246 -0.083 13.515 1.00 1.90 O ATOM 0 H GLY C 48 -9.188 2.799 11.490 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -6.425 2.161 12.327 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -7.759 2.618 13.367 1.00 1.49 H new ATOM 661 N THR C 49 -8.786 0.104 11.889 1.00 1.53 N ATOM 662 CA THR C 49 -9.199 -1.289 11.950 1.00 1.70 C ATOM 663 C THR C 49 -8.345 -2.131 11.009 1.00 1.25 C ATOM 664 O THR C 49 -8.850 -2.961 10.246 1.00 1.89 O ATOM 665 CB THR C 49 -10.685 -1.428 11.567 1.00 2.25 C ATOM 666 OG1 THR C 49 -10.947 -0.682 10.370 1.00 2.72 O ATOM 667 CG2 THR C 49 -11.585 -0.929 12.687 1.00 2.75 C ATOM 0 H THR C 49 -9.286 0.658 11.194 1.00 1.53 H new ATOM 0 HA THR C 49 -9.064 -1.644 12.972 1.00 1.70 H new ATOM 0 HB THR C 49 -10.899 -2.483 11.398 1.00 2.25 H new ATOM 0 HG1 THR C 49 -11.892 -0.774 10.128 1.00 2.72 H new ATOM 0 HG21 THR C 49 -12.628 -1.038 12.391 1.00 2.75 H new ATOM 0 HG22 THR C 49 -11.401 -1.512 13.589 1.00 2.75 H new ATOM 0 HG23 THR C 49 -11.372 0.122 12.884 1.00 2.75 H new ATOM 675 N GLY C 50 -7.041 -1.909 11.082 1.00 0.82 N ATOM 676 CA GLY C 50 -6.126 -2.518 10.149 1.00 0.74 C ATOM 677 C GLY C 50 -5.917 -1.632 8.942 1.00 0.57 C ATOM 678 O GLY C 50 -6.879 -1.269 8.264 1.00 0.60 O ATOM 0 H GLY C 50 -6.600 -1.310 11.780 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -5.170 -2.703 10.639 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -6.514 -3.486 9.832 1.00 0.74 H new ATOM 682 N LEU C 51 -4.673 -1.254 8.692 1.00 0.50 N ATOM 683 CA LEU C 51 -4.347 -0.410 7.554 1.00 0.41 C ATOM 684 C LEU C 51 -4.663 -1.155 6.263 1.00 0.32 C ATOM 685 O LEU C 51 -4.203 -2.278 6.043 1.00 0.33 O ATOM 686 CB LEU C 51 -2.870 0.015 7.611 1.00 0.50 C ATOM 687 CG LEU C 51 -2.482 1.247 6.777 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.447 0.927 5.293 1.00 0.87 C ATOM 689 CD2 LEU C 51 -3.443 2.398 7.038 1.00 0.86 C ATOM 0 H LEU C 51 -3.871 -1.519 9.264 1.00 0.50 H new ATOM 0 HA LEU C 51 -4.951 0.497 7.585 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -2.610 0.211 8.651 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.259 -0.826 7.283 1.00 0.50 H new ATOM 0 HG LEU C 51 -1.479 1.545 7.084 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.169 1.821 4.734 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -1.715 0.141 5.107 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.432 0.589 4.970 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -3.150 3.260 6.438 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -4.455 2.095 6.769 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -3.413 2.665 8.094 1.00 0.86 H new ATOM 701 N ARG C 52 -5.468 -0.532 5.423 1.00 0.32 N ATOM 702 CA ARG C 52 -5.946 -1.167 4.209 1.00 0.33 C ATOM 703 C ARG C 52 -5.366 -0.475 2.986 1.00 0.32 C ATOM 704 O ARG C 52 -5.193 0.740 2.975 1.00 0.42 O ATOM 705 CB ARG C 52 -7.473 -1.113 4.174 1.00 0.48 C ATOM 706 CG ARG C 52 -8.122 -1.779 5.377 1.00 0.66 C ATOM 707 CD ARG C 52 -9.623 -1.568 5.394 1.00 0.79 C ATOM 708 NE ARG C 52 -10.234 -2.109 6.607 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.548 -2.249 6.779 1.00 1.77 C ATOM 710 NH1 ARG C 52 -12.388 -1.862 5.828 1.00 1.77 N ATOM 711 NH2 ARG C 52 -12.023 -2.757 7.909 1.00 2.65 N ATOM 0 H ARG C 52 -5.807 0.420 5.561 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.623 -2.208 4.199 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -7.793 -0.072 4.126 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.827 -1.597 3.264 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.905 -2.847 5.362 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -7.688 -1.378 6.293 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.841 -0.502 5.321 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -10.067 -2.044 4.520 1.00 0.79 H new ATOM 0 HE ARG C 52 -9.618 -2.396 7.367 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -12.028 -1.457 4.964 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -13.394 -1.970 5.961 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -11.382 -3.042 8.649 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -13.029 -2.863 8.037 1.00 2.65 H new ATOM 725 N CYS C 53 -5.053 -1.261 1.968 1.00 0.33 N ATOM 726 CA CYS C 53 -4.554 -0.720 0.713 1.00 0.41 C ATOM 727 C CYS C 53 -5.714 -0.163 -0.107 1.00 0.45 C ATOM 728 O CYS C 53 -6.861 -0.216 0.337 1.00 0.47 O ATOM 729 CB CYS C 53 -3.819 -1.803 -0.079 1.00 0.47 C ATOM 730 SG CYS C 53 -4.893 -3.109 -0.711 1.00 0.49 S ATOM 0 H CYS C 53 -5.136 -2.277 1.986 1.00 0.33 H new ATOM 0 HA CYS C 53 -3.852 0.085 0.930 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -3.300 -1.337 -0.917 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -3.057 -2.251 0.559 1.00 0.47 H new ATOM 0 HG CYS C 53 -5.591 -3.608 0.266 1.00 0.49 H new ATOM 735 N ARG C 54 -5.429 0.339 -1.304 1.00 0.58 N ATOM 736 CA ARG C 54 -6.467 0.931 -2.142 1.00 0.68 C ATOM 737 C ARG C 54 -7.538 -0.101 -2.478 1.00 0.64 C ATOM 738 O ARG C 54 -8.730 0.170 -2.355 1.00 0.68 O ATOM 739 CB ARG C 54 -5.865 1.504 -3.428 1.00 0.87 C ATOM 740 CG ARG C 54 -6.900 2.052 -4.399 1.00 1.28 C ATOM 741 CD ARG C 54 -6.249 2.616 -5.651 1.00 1.82 C ATOM 742 NE ARG C 54 -5.392 1.633 -6.309 1.00 2.43 N ATOM 743 CZ ARG C 54 -4.386 1.946 -7.124 1.00 3.20 C ATOM 744 NH1 ARG C 54 -4.117 3.217 -7.398 1.00 3.47 N ATOM 745 NH2 ARG C 54 -3.648 0.987 -7.665 1.00 4.09 N ATOM 0 H ARG C 54 -4.495 0.348 -1.714 1.00 0.58 H new ATOM 0 HA ARG C 54 -6.929 1.745 -1.583 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -5.167 2.300 -3.168 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -5.289 0.725 -3.927 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -7.596 1.260 -4.675 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -7.483 2.832 -3.909 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -7.022 2.946 -6.345 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -5.659 3.495 -5.389 1.00 1.82 H new ATOM 0 HE ARG C 54 -5.575 0.645 -6.133 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -4.682 3.959 -6.984 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -3.346 3.452 -8.023 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -3.850 0.009 -7.457 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -2.878 1.227 -8.289 1.00 4.09 H new ATOM 759 N SER C 55 -7.100 -1.293 -2.859 1.00 0.62 N ATOM 760 CA SER C 55 -8.014 -2.359 -3.241 1.00 0.65 C ATOM 761 C SER C 55 -8.897 -2.768 -2.058 1.00 0.60 C ATOM 762 O SER C 55 -10.102 -2.975 -2.217 1.00 0.68 O ATOM 763 CB SER C 55 -7.227 -3.561 -3.775 1.00 0.72 C ATOM 764 OG SER C 55 -8.089 -4.608 -4.191 1.00 1.54 O ATOM 0 H SER C 55 -6.113 -1.546 -2.912 1.00 0.62 H new ATOM 0 HA SER C 55 -8.666 -1.991 -4.033 1.00 0.65 H new ATOM 0 HB2 SER C 55 -6.606 -3.246 -4.613 1.00 0.72 H new ATOM 0 HB3 SER C 55 -6.554 -3.929 -3.000 1.00 0.72 H new ATOM 0 HG SER C 55 -7.555 -5.358 -4.527 1.00 1.54 H new ATOM 770 N CYS C 56 -8.302 -2.859 -0.871 1.00 0.52 N ATOM 771 CA CYS C 56 -9.052 -3.214 0.330 1.00 0.54 C ATOM 772 C CYS C 56 -9.999 -2.092 0.743 1.00 0.61 C ATOM 773 O CYS C 56 -11.084 -2.347 1.260 1.00 0.72 O ATOM 774 CB CYS C 56 -8.113 -3.556 1.485 1.00 0.50 C ATOM 775 SG CYS C 56 -7.295 -5.157 1.317 1.00 0.65 S ATOM 0 H CYS C 56 -7.308 -2.693 -0.716 1.00 0.52 H new ATOM 0 HA CYS C 56 -9.646 -4.097 0.091 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -7.354 -2.778 1.565 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -8.680 -3.545 2.416 1.00 0.50 H new ATOM 0 HG CYS C 56 -6.080 -5.073 1.771 1.00 0.65 H new ATOM 780 N SER C 57 -9.592 -0.852 0.507 1.00 0.62 N ATOM 781 CA SER C 57 -10.429 0.290 0.838 1.00 0.74 C ATOM 782 C SER C 57 -11.537 0.441 -0.205 1.00 0.89 C ATOM 783 O SER C 57 -12.516 1.157 0.005 1.00 1.13 O ATOM 784 CB SER C 57 -9.583 1.567 0.922 1.00 0.78 C ATOM 785 OG SER C 57 -10.257 2.587 1.642 1.00 1.25 O ATOM 0 H SER C 57 -8.692 -0.613 0.090 1.00 0.62 H new ATOM 0 HA SER C 57 -10.888 0.124 1.813 1.00 0.74 H new ATOM 0 HB2 SER C 57 -8.632 1.344 1.407 1.00 0.78 H new ATOM 0 HB3 SER C 57 -9.353 1.920 -0.083 1.00 0.78 H new ATOM 0 HG SER C 57 -11.211 2.570 1.418 1.00 1.25 H new ATOM 791 N GLY C 58 -11.375 -0.258 -1.322 1.00 0.86 N ATOM 792 CA GLY C 58 -12.388 -0.274 -2.352 1.00 1.06 C ATOM 793 C GLY C 58 -12.447 1.021 -3.128 1.00 1.50 C ATOM 794 O GLY C 58 -11.472 1.421 -3.767 1.00 2.19 O ATOM 0 H GLY C 58 -10.549 -0.819 -1.531 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -12.189 -1.096 -3.039 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -13.360 -0.466 -1.898 1.00 1.06 H new