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 154:sc= -0.0282! USER MOD Set 1.2: C 30 CYS SG : rot -51:sc= 0.659 USER MOD Set 1.3: C 53 CYS SG : rot -123:sc= 0.725 USER MOD Set 1.4: C 56 CYS SG : rot 148:sc= -0.466 USER MOD Set 2.1: C 28 THR OG1 : rot -87:sc= 1.06 USER MOD Set 2.2: C 29 HIS : no HD1:sc= -0.19 X(o=0.87,f=1.2) USER MOD Set 3.1: C 15 CYS SG : rot -170:sc= 1.37 USER MOD Set 3.2: C 18 CYS SG : rot -74:sc= 1.22 USER MOD Set 3.3: C 35 HIS : no HD1:sc= 0.649 K(o=1.7,f=-2.1!) USER MOD Set 3.4: C 38 CYS SG : rot -161:sc= -1.53! USER MOD Single : C 22 THR OG1 : rot 89:sc= 1.01 USER MOD Single : C 39 HIS : no HD1:sc= -0.138 K(o=-0.14,f=-1.1) USER MOD Single : C 44 THR OG1 : rot -160:sc= 0 USER MOD Single : C 45 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot -13:sc= 0.642 USER MOD ----------------------------------------------------------------- ATOM 167 N ARG C 14 8.199 -0.803 -1.422 1.00 1.06 N ATOM 168 CA ARG C 14 8.444 0.627 -1.381 1.00 0.77 C ATOM 169 C ARG C 14 7.284 1.374 -2.015 1.00 0.65 C ATOM 170 O ARG C 14 6.705 0.917 -3.002 1.00 0.73 O ATOM 171 CB ARG C 14 9.752 0.958 -2.106 1.00 0.75 C ATOM 172 CG ARG C 14 10.079 2.444 -2.138 1.00 1.01 C ATOM 173 CD ARG C 14 11.433 2.700 -2.777 1.00 1.12 C ATOM 174 NE ARG C 14 12.520 2.099 -2.007 1.00 1.74 N ATOM 175 CZ ARG C 14 13.718 1.806 -2.507 1.00 2.20 C ATOM 176 NH1 ARG C 14 13.985 2.042 -3.784 1.00 2.19 N ATOM 177 NH2 ARG C 14 14.644 1.268 -1.727 1.00 3.18 N ATOM 0 HA ARG C 14 8.533 0.941 -0.341 1.00 0.77 H new ATOM 0 HB2 ARG C 14 10.570 0.426 -1.620 1.00 0.75 H new ATOM 0 HB3 ARG C 14 9.693 0.587 -3.129 1.00 0.75 H new ATOM 0 HG2 ARG C 14 9.307 2.976 -2.693 1.00 1.01 H new ATOM 0 HG3 ARG C 14 10.073 2.841 -1.123 1.00 1.01 H new ATOM 0 HD2 ARG C 14 11.439 2.297 -3.790 1.00 1.12 H new ATOM 0 HD3 ARG C 14 11.598 3.774 -2.861 1.00 1.12 H new ATOM 0 HE ARG C 14 12.350 1.891 -1.023 1.00 1.74 H new ATOM 0 HH11 ARG C 14 13.271 2.450 -4.387 1.00 2.19 H new ATOM 0 HH12 ARG C 14 14.905 1.816 -4.163 1.00 2.19 H new ATOM 0 HH21 ARG C 14 14.438 1.079 -0.746 1.00 3.18 H new ATOM 0 HH22 ARG C 14 15.563 1.042 -2.107 1.00 3.18 H new ATOM 191 N CYS C 15 6.940 2.511 -1.429 1.00 0.53 N ATOM 192 CA CYS C 15 5.872 3.349 -1.943 1.00 0.46 C ATOM 193 C CYS C 15 6.255 3.873 -3.325 1.00 0.42 C ATOM 194 O CYS C 15 7.051 4.806 -3.451 1.00 0.40 O ATOM 195 CB CYS C 15 5.636 4.502 -0.961 1.00 0.46 C ATOM 196 SG CYS C 15 4.239 5.579 -1.344 1.00 0.48 S ATOM 0 H CYS C 15 7.391 2.875 -0.590 1.00 0.53 H new ATOM 0 HA CYS C 15 4.950 2.776 -2.042 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.487 4.083 0.034 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.540 5.110 -0.919 1.00 0.46 H new ATOM 0 HG CYS C 15 4.274 6.626 -0.574 1.00 0.48 H new ATOM 201 N GLY C 16 5.668 3.281 -4.357 1.00 0.56 N ATOM 202 CA GLY C 16 6.060 3.596 -5.717 1.00 0.65 C ATOM 203 C GLY C 16 5.404 4.852 -6.238 1.00 0.54 C ATOM 204 O GLY C 16 5.861 5.436 -7.217 1.00 0.61 O ATOM 0 H GLY C 16 4.925 2.586 -4.276 1.00 0.56 H new ATOM 0 HA2 GLY C 16 7.143 3.712 -5.761 1.00 0.65 H new ATOM 0 HA3 GLY C 16 5.802 2.760 -6.368 1.00 0.65 H new ATOM 208 N VAL C 17 4.338 5.273 -5.572 1.00 0.52 N ATOM 209 CA VAL C 17 3.596 6.461 -5.980 1.00 0.65 C ATOM 210 C VAL C 17 4.480 7.706 -5.919 1.00 0.66 C ATOM 211 O VAL C 17 4.408 8.574 -6.789 1.00 0.86 O ATOM 212 CB VAL C 17 2.351 6.673 -5.095 1.00 0.78 C ATOM 213 CG1 VAL C 17 1.527 7.850 -5.595 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.506 5.408 -5.046 1.00 0.94 C ATOM 0 H VAL C 17 3.965 4.809 -4.744 1.00 0.52 H new ATOM 0 HA VAL C 17 3.274 6.302 -7.009 1.00 0.65 H new ATOM 0 HB VAL C 17 2.688 6.900 -4.083 1.00 0.78 H new ATOM 0 HG11 VAL C 17 0.654 7.981 -4.956 1.00 1.04 H new ATOM 0 HG12 VAL C 17 2.134 8.755 -5.570 1.00 1.04 H new ATOM 0 HG13 VAL C 17 1.202 7.658 -6.618 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.632 5.578 -4.417 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.182 5.148 -6.054 1.00 0.94 H new ATOM 0 HG23 VAL C 17 2.097 4.591 -4.633 1.00 0.94 H new ATOM 224 N CYS C 18 5.326 7.779 -4.902 1.00 0.55 N ATOM 225 CA CYS C 18 6.216 8.921 -4.744 1.00 0.70 C ATOM 226 C CYS C 18 7.663 8.517 -5.024 1.00 0.68 C ATOM 227 O CYS C 18 8.475 9.332 -5.467 1.00 0.84 O ATOM 228 CB CYS C 18 6.093 9.495 -3.331 1.00 0.82 C ATOM 229 SG CYS C 18 6.626 8.359 -2.033 1.00 0.82 S ATOM 0 H CYS C 18 5.415 7.066 -4.178 1.00 0.55 H new ATOM 0 HA CYS C 18 5.925 9.687 -5.463 1.00 0.70 H new ATOM 0 HB2 CYS C 18 6.685 10.408 -3.267 1.00 0.82 H new ATOM 0 HB3 CYS C 18 5.055 9.775 -3.152 1.00 0.82 H new ATOM 0 HG CYS C 18 5.728 7.433 -1.871 1.00 0.82 H new ATOM 234 N GLY C 19 7.975 7.250 -4.765 1.00 0.60 N ATOM 235 CA GLY C 19 9.320 6.752 -4.980 1.00 0.67 C ATOM 236 C GLY C 19 10.089 6.628 -3.681 1.00 0.68 C ATOM 237 O GLY C 19 11.129 5.972 -3.621 1.00 0.77 O ATOM 0 H GLY C 19 7.316 6.558 -4.409 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.273 5.779 -5.469 1.00 0.67 H new ATOM 0 HA3 GLY C 19 9.852 7.423 -5.655 1.00 0.67 H new ATOM 241 N ASP C 20 9.566 7.245 -2.635 1.00 0.70 N ATOM 242 CA ASP C 20 10.233 7.263 -1.343 1.00 0.70 C ATOM 243 C ASP C 20 9.716 6.144 -0.446 1.00 0.52 C ATOM 244 O ASP C 20 8.519 5.850 -0.429 1.00 0.44 O ATOM 245 CB ASP C 20 10.031 8.622 -0.668 1.00 0.80 C ATOM 246 CG ASP C 20 10.620 8.674 0.724 1.00 1.30 C ATOM 247 OD1 ASP C 20 11.863 8.656 0.856 1.00 1.40 O ATOM 248 OD2 ASP C 20 9.845 8.746 1.696 1.00 2.10 O ATOM 0 H ASP C 20 8.676 7.743 -2.655 1.00 0.70 H new ATOM 0 HA ASP C 20 11.299 7.101 -1.504 1.00 0.70 H new ATOM 0 HB2 ASP C 20 10.488 9.399 -1.281 1.00 0.80 H new ATOM 0 HB3 ASP C 20 8.965 8.843 -0.616 1.00 0.80 H new ATOM 253 N GLY C 21 10.623 5.521 0.290 1.00 0.55 N ATOM 254 CA GLY C 21 10.248 4.434 1.171 1.00 0.51 C ATOM 255 C GLY C 21 10.448 4.778 2.633 1.00 0.45 C ATOM 256 O GLY C 21 10.536 3.887 3.478 1.00 0.51 O ATOM 0 H GLY C 21 11.617 5.750 0.293 1.00 0.55 H new ATOM 0 HA2 GLY C 21 9.202 4.177 1.001 1.00 0.51 H new ATOM 0 HA3 GLY C 21 10.838 3.551 0.925 1.00 0.51 H new ATOM 260 N THR C 22 10.516 6.066 2.934 1.00 0.44 N ATOM 261 CA THR C 22 10.714 6.517 4.301 1.00 0.46 C ATOM 262 C THR C 22 9.407 6.438 5.087 1.00 0.39 C ATOM 263 O THR C 22 8.435 7.122 4.755 1.00 0.41 O ATOM 264 CB THR C 22 11.248 7.963 4.332 1.00 0.60 C ATOM 265 OG1 THR C 22 12.431 8.063 3.524 1.00 1.06 O ATOM 266 CG2 THR C 22 11.563 8.400 5.756 1.00 0.90 C ATOM 0 H THR C 22 10.437 6.817 2.249 1.00 0.44 H new ATOM 0 HA THR C 22 11.450 5.860 4.764 1.00 0.46 H new ATOM 0 HB THR C 22 10.475 8.620 3.934 1.00 0.60 H new ATOM 0 HG1 THR C 22 12.180 8.281 2.602 1.00 1.06 H new ATOM 0 HG21 THR C 22 11.938 9.424 5.748 1.00 0.90 H new ATOM 0 HG22 THR C 22 10.658 8.350 6.361 1.00 0.90 H new ATOM 0 HG23 THR C 22 12.320 7.740 6.180 1.00 0.90 H new ATOM 274 N ASP C 23 9.395 5.590 6.117 1.00 0.41 N ATOM 275 CA ASP C 23 8.217 5.394 6.964 1.00 0.45 C ATOM 276 C ASP C 23 6.993 5.021 6.136 1.00 0.38 C ATOM 277 O ASP C 23 6.030 5.782 6.042 1.00 0.42 O ATOM 278 CB ASP C 23 7.930 6.636 7.818 1.00 0.59 C ATOM 279 CG ASP C 23 8.815 6.713 9.045 1.00 1.39 C ATOM 280 OD1 ASP C 23 8.448 6.118 10.080 1.00 1.75 O ATOM 281 OD2 ASP C 23 9.879 7.363 8.986 1.00 2.23 O ATOM 0 H ASP C 23 10.198 5.022 6.387 1.00 0.41 H new ATOM 0 HA ASP C 23 8.437 4.564 7.635 1.00 0.45 H new ATOM 0 HB2 ASP C 23 8.075 7.531 7.213 1.00 0.59 H new ATOM 0 HB3 ASP C 23 6.885 6.627 8.128 1.00 0.59 H new ATOM 286 N VAL C 24 7.048 3.848 5.528 1.00 0.33 N ATOM 287 CA VAL C 24 5.940 3.336 4.733 1.00 0.31 C ATOM 288 C VAL C 24 4.991 2.510 5.589 1.00 0.32 C ATOM 289 O VAL C 24 5.424 1.761 6.463 1.00 0.39 O ATOM 290 CB VAL C 24 6.435 2.461 3.561 1.00 0.36 C ATOM 291 CG1 VAL C 24 6.986 3.317 2.438 1.00 1.14 C ATOM 292 CG2 VAL C 24 7.491 1.473 4.037 1.00 1.16 C ATOM 0 H VAL C 24 7.855 3.226 5.570 1.00 0.33 H new ATOM 0 HA VAL C 24 5.416 4.204 4.333 1.00 0.31 H new ATOM 0 HB VAL C 24 5.581 1.902 3.178 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.328 2.676 1.626 1.00 1.14 H new ATOM 0 HG12 VAL C 24 6.205 3.983 2.071 1.00 1.14 H new ATOM 0 HG13 VAL C 24 7.823 3.909 2.809 1.00 1.14 H new ATOM 0 HG21 VAL C 24 7.827 0.866 3.196 1.00 1.16 H new ATOM 0 HG22 VAL C 24 8.339 2.018 4.452 1.00 1.16 H new ATOM 0 HG23 VAL C 24 7.065 0.826 4.804 1.00 1.16 H new ATOM 302 N LEU C 25 3.701 2.651 5.338 1.00 0.29 N ATOM 303 CA LEU C 25 2.697 1.851 6.018 1.00 0.30 C ATOM 304 C LEU C 25 2.475 0.559 5.249 1.00 0.30 C ATOM 305 O LEU C 25 2.530 0.548 4.021 1.00 0.34 O ATOM 306 CB LEU C 25 1.377 2.624 6.134 1.00 0.31 C ATOM 307 CG LEU C 25 1.434 3.901 6.971 1.00 0.37 C ATOM 308 CD1 LEU C 25 0.054 4.527 7.073 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.995 3.612 8.354 1.00 0.48 C ATOM 0 H LEU C 25 3.322 3.316 4.664 1.00 0.29 H new ATOM 0 HA LEU C 25 3.050 1.622 7.024 1.00 0.30 H new ATOM 0 HB2 LEU C 25 1.038 2.883 5.131 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.625 1.962 6.564 1.00 0.31 H new ATOM 0 HG LEU C 25 2.099 4.609 6.476 1.00 0.37 H new ATOM 0 HD11 LEU C 25 0.110 5.436 7.672 1.00 0.39 H new ATOM 0 HD12 LEU C 25 -0.309 4.772 6.075 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -0.631 3.823 7.545 1.00 0.39 H new ATOM 0 HD21 LEU C 25 2.027 4.535 8.934 1.00 0.48 H new ATOM 0 HD22 LEU C 25 1.358 2.887 8.861 1.00 0.48 H new ATOM 0 HD23 LEU C 25 3.003 3.207 8.261 1.00 0.48 H new ATOM 321 N ARG C 26 2.239 -0.528 5.962 1.00 0.31 N ATOM 322 CA ARG C 26 2.027 -1.813 5.318 1.00 0.33 C ATOM 323 C ARG C 26 0.569 -2.226 5.416 1.00 0.29 C ATOM 324 O ARG C 26 -0.063 -2.084 6.464 1.00 0.35 O ATOM 325 CB ARG C 26 2.931 -2.897 5.916 1.00 0.42 C ATOM 326 CG ARG C 26 4.382 -2.807 5.458 1.00 0.98 C ATOM 327 CD ARG C 26 5.141 -1.700 6.173 1.00 0.95 C ATOM 328 NE ARG C 26 5.368 -2.026 7.584 1.00 1.64 N ATOM 329 CZ ARG C 26 6.076 -1.277 8.429 1.00 2.21 C ATOM 330 NH1 ARG C 26 6.570 -0.108 8.045 1.00 2.24 N ATOM 331 NH2 ARG C 26 6.274 -1.697 9.672 1.00 3.18 N ATOM 0 H ARG C 26 2.189 -0.548 6.981 1.00 0.31 H new ATOM 0 HA ARG C 26 2.290 -1.702 4.266 1.00 0.33 H new ATOM 0 HB2 ARG C 26 2.898 -2.826 7.003 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.535 -3.876 5.648 1.00 0.42 H new ATOM 0 HG2 ARG C 26 4.878 -3.761 5.638 1.00 0.98 H new ATOM 0 HG3 ARG C 26 4.412 -2.630 4.383 1.00 0.98 H new ATOM 0 HD2 ARG C 26 6.098 -1.536 5.678 1.00 0.95 H new ATOM 0 HD3 ARG C 26 4.581 -0.768 6.100 1.00 0.95 H new ATOM 0 HE ARG C 26 4.955 -2.886 7.944 1.00 1.64 H new ATOM 0 HH11 ARG C 26 6.410 0.226 7.095 1.00 2.24 H new ATOM 0 HH12 ARG C 26 7.110 0.457 8.700 1.00 2.24 H new ATOM 0 HH21 ARG C 26 5.885 -2.589 9.977 1.00 3.18 H new ATOM 0 HH22 ARG C 26 6.815 -1.128 10.323 1.00 3.18 H new ATOM 345 N CYS C 27 0.041 -2.711 4.300 1.00 0.29 N ATOM 346 CA CYS C 27 -1.341 -3.154 4.225 1.00 0.24 C ATOM 347 C CYS C 27 -1.566 -4.345 5.155 1.00 0.24 C ATOM 348 O CYS C 27 -0.701 -5.206 5.299 1.00 0.30 O ATOM 349 CB CYS C 27 -1.691 -3.531 2.779 1.00 0.29 C ATOM 350 SG CYS C 27 -3.466 -3.553 2.446 1.00 0.37 S ATOM 0 H CYS C 27 0.558 -2.807 3.426 1.00 0.29 H new ATOM 0 HA CYS C 27 -1.992 -2.340 4.544 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.212 -2.824 2.102 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.276 -4.515 2.558 1.00 0.29 H new ATOM 0 HG CYS C 27 -3.674 -3.319 1.184 1.00 0.37 H new ATOM 355 N THR C 28 -2.720 -4.373 5.805 1.00 0.25 N ATOM 356 CA THR C 28 -3.065 -5.467 6.701 1.00 0.31 C ATOM 357 C THR C 28 -3.780 -6.591 5.956 1.00 0.33 C ATOM 358 O THR C 28 -3.726 -7.749 6.359 1.00 0.44 O ATOM 359 CB THR C 28 -3.963 -4.978 7.853 1.00 0.39 C ATOM 360 OG1 THR C 28 -5.071 -4.239 7.320 1.00 0.75 O ATOM 361 CG2 THR C 28 -3.182 -4.104 8.823 1.00 0.72 C ATOM 0 H THR C 28 -3.435 -3.649 5.729 1.00 0.25 H new ATOM 0 HA THR C 28 -2.130 -5.849 7.110 1.00 0.31 H new ATOM 0 HB THR C 28 -4.328 -5.849 8.397 1.00 0.39 H new ATOM 0 HG1 THR C 28 -4.817 -3.298 7.215 1.00 0.75 H new ATOM 0 HG21 THR C 28 -3.841 -3.773 9.626 1.00 0.72 H new ATOM 0 HG22 THR C 28 -2.356 -4.677 9.244 1.00 0.72 H new ATOM 0 HG23 THR C 28 -2.789 -3.235 8.295 1.00 0.72 H new ATOM 369 N HIS C 29 -4.443 -6.245 4.860 1.00 0.31 N ATOM 370 CA HIS C 29 -5.214 -7.226 4.100 1.00 0.36 C ATOM 371 C HIS C 29 -4.350 -7.890 3.036 1.00 0.34 C ATOM 372 O HIS C 29 -4.658 -8.982 2.566 1.00 0.40 O ATOM 373 CB HIS C 29 -6.445 -6.576 3.460 1.00 0.41 C ATOM 374 CG HIS C 29 -7.512 -6.203 4.444 1.00 0.68 C ATOM 375 ND1 HIS C 29 -8.780 -6.740 4.421 1.00 0.91 N ATOM 376 CD2 HIS C 29 -7.497 -5.331 5.482 1.00 1.16 C ATOM 377 CE1 HIS C 29 -9.494 -6.215 5.398 1.00 1.23 C ATOM 378 NE2 HIS C 29 -8.741 -5.360 6.054 1.00 1.43 N ATOM 0 H HIS C 29 -4.464 -5.300 4.478 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.554 -7.994 4.794 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -6.133 -5.682 2.920 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.866 -7.262 2.725 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -6.660 -4.726 5.799 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -10.525 -6.448 5.622 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -9.036 -4.807 6.859 1.00 1.43 H new ATOM 387 N CYS C 30 -3.269 -7.224 2.665 1.00 0.29 N ATOM 388 CA CYS C 30 -2.322 -7.776 1.711 1.00 0.33 C ATOM 389 C CYS C 30 -0.942 -7.217 2.023 1.00 0.31 C ATOM 390 O CYS C 30 -0.765 -6.532 3.025 1.00 0.31 O ATOM 391 CB CYS C 30 -2.726 -7.429 0.272 1.00 0.42 C ATOM 392 SG CYS C 30 -2.224 -5.776 -0.266 1.00 0.79 S ATOM 0 H CYS C 30 -3.025 -6.296 3.012 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.313 -8.863 1.796 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.290 -8.166 -0.403 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.809 -7.515 0.181 1.00 0.42 H new ATOM 0 HG CYS C 30 -2.609 -4.898 0.612 1.00 0.79 H new ATOM 397 N ALA C 31 0.021 -7.482 1.168 1.00 0.34 N ATOM 398 CA ALA C 31 1.366 -6.983 1.371 1.00 0.37 C ATOM 399 C ALA C 31 1.629 -5.796 0.457 1.00 0.36 C ATOM 400 O ALA C 31 1.651 -5.935 -0.765 1.00 0.42 O ATOM 401 CB ALA C 31 2.383 -8.085 1.125 1.00 0.47 C ATOM 0 H ALA C 31 -0.101 -8.041 0.324 1.00 0.34 H new ATOM 0 HA ALA C 31 1.465 -6.652 2.405 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.388 -7.694 1.282 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.202 -8.908 1.816 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.289 -8.445 0.100 1.00 0.47 H new ATOM 407 N ALA C 32 1.819 -4.632 1.059 1.00 0.32 N ATOM 408 CA ALA C 32 2.077 -3.405 0.319 1.00 0.35 C ATOM 409 C ALA C 32 2.577 -2.328 1.265 1.00 0.33 C ATOM 410 O ALA C 32 1.916 -2.016 2.255 1.00 0.40 O ATOM 411 CB ALA C 32 0.817 -2.925 -0.402 1.00 0.37 C ATOM 0 H ALA C 32 1.799 -4.511 2.072 1.00 0.32 H new ATOM 0 HA ALA C 32 2.841 -3.610 -0.431 1.00 0.35 H new ATOM 0 HB1 ALA C 32 1.037 -2.007 -0.947 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.484 -3.691 -1.102 1.00 0.37 H new ATOM 0 HB3 ALA C 32 0.031 -2.734 0.328 1.00 0.37 H new ATOM 417 N ALA C 33 3.749 -1.790 0.972 1.00 0.38 N ATOM 418 CA ALA C 33 4.302 -0.692 1.749 1.00 0.38 C ATOM 419 C ALA C 33 4.103 0.613 0.999 1.00 0.37 C ATOM 420 O ALA C 33 4.701 0.835 -0.055 1.00 0.42 O ATOM 421 CB ALA C 33 5.774 -0.922 2.029 1.00 0.45 C ATOM 0 H ALA C 33 4.339 -2.097 0.198 1.00 0.38 H new ATOM 0 HA ALA C 33 3.781 -0.639 2.705 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.168 -0.089 2.611 1.00 0.45 H new ATOM 0 HB2 ALA C 33 5.897 -1.848 2.591 1.00 0.45 H new ATOM 0 HB3 ALA C 33 6.317 -0.995 1.086 1.00 0.45 H new ATOM 427 N PHE C 34 3.264 1.468 1.542 1.00 0.34 N ATOM 428 CA PHE C 34 2.888 2.697 0.873 1.00 0.36 C ATOM 429 C PHE C 34 2.623 3.788 1.895 1.00 0.32 C ATOM 430 O PHE C 34 2.441 3.511 3.076 1.00 0.36 O ATOM 431 CB PHE C 34 1.629 2.464 0.029 1.00 0.45 C ATOM 432 CG PHE C 34 0.418 2.078 0.840 1.00 0.47 C ATOM 433 CD1 PHE C 34 0.229 0.767 1.250 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.527 3.029 1.198 1.00 0.50 C ATOM 435 CE1 PHE C 34 -0.876 0.413 1.999 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.633 2.681 1.949 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.808 1.370 2.349 1.00 0.61 C ATOM 0 H PHE C 34 2.825 1.334 2.453 1.00 0.34 H new ATOM 0 HA PHE C 34 3.706 3.010 0.224 1.00 0.36 H new ATOM 0 HB2 PHE C 34 1.405 3.371 -0.532 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.832 1.680 -0.701 1.00 0.45 H new ATOM 0 HD1 PHE C 34 0.955 0.014 0.980 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.396 4.054 0.885 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -1.011 -0.612 2.311 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.359 3.432 2.223 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.673 1.094 2.935 1.00 0.61 H new ATOM 447 N HIS C 35 2.614 5.025 1.444 1.00 0.32 N ATOM 448 CA HIS C 35 2.209 6.125 2.300 1.00 0.32 C ATOM 449 C HIS C 35 0.729 6.379 2.104 1.00 0.33 C ATOM 450 O HIS C 35 0.253 6.417 0.966 1.00 0.36 O ATOM 451 CB HIS C 35 2.989 7.403 1.988 1.00 0.33 C ATOM 452 CG HIS C 35 4.471 7.263 2.122 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.315 7.776 1.178 1.00 0.42 N ATOM 454 CD2 HIS C 35 5.204 6.672 3.095 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.539 7.491 1.581 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.525 6.821 2.746 1.00 0.42 N ATOM 0 H HIS C 35 2.880 5.295 0.497 1.00 0.32 H new ATOM 0 HA HIS C 35 2.420 5.850 3.334 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.755 7.719 0.971 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.648 8.195 2.654 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.823 6.178 3.977 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.436 7.761 1.044 1.00 0.42 H new ATOM 0 HE2 HIS C 35 7.335 6.488 3.268 1.00 0.42 H new ATOM 464 N TRP C 36 0.010 6.532 3.205 1.00 0.33 N ATOM 465 CA TRP C 36 -1.417 6.814 3.160 1.00 0.34 C ATOM 466 C TRP C 36 -1.715 7.995 2.239 1.00 0.28 C ATOM 467 O TRP C 36 -2.573 7.903 1.368 1.00 0.37 O ATOM 468 CB TRP C 36 -1.948 7.097 4.568 1.00 0.47 C ATOM 469 CG TRP C 36 -3.422 7.365 4.602 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.034 8.564 4.833 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.469 6.413 4.380 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.398 8.413 4.775 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.689 7.103 4.496 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.490 5.044 4.095 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -6.918 6.469 4.335 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.712 4.417 3.936 1.00 0.66 C ATOM 477 CH2 TRP C 36 -6.911 5.130 4.057 1.00 0.68 C ATOM 0 H TRP C 36 0.394 6.465 4.147 1.00 0.33 H new ATOM 0 HA TRP C 36 -1.922 5.934 2.760 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -1.726 6.245 5.211 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.420 7.956 4.982 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -3.521 9.493 5.032 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.083 9.155 4.917 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.569 4.487 4.001 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -7.845 7.016 4.426 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -5.742 3.360 3.715 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -7.850 4.612 3.928 1.00 0.68 H new ATOM 488 N ARG C 37 -0.967 9.084 2.404 1.00 0.35 N ATOM 489 CA ARG C 37 -1.218 10.311 1.646 1.00 0.44 C ATOM 490 C ARG C 37 -0.765 10.199 0.190 1.00 0.41 C ATOM 491 O ARG C 37 -0.985 11.114 -0.605 1.00 0.51 O ATOM 492 CB ARG C 37 -0.533 11.503 2.311 1.00 0.61 C ATOM 493 CG ARG C 37 -1.046 11.793 3.711 1.00 0.70 C ATOM 494 CD ARG C 37 -2.536 12.100 3.711 1.00 1.05 C ATOM 495 NE ARG C 37 -3.022 12.449 5.044 1.00 1.72 N ATOM 496 CZ ARG C 37 -4.279 12.274 5.447 1.00 2.32 C ATOM 497 NH1 ARG C 37 -5.179 11.753 4.623 1.00 2.37 N ATOM 498 NH2 ARG C 37 -4.639 12.636 6.671 1.00 3.33 N ATOM 0 H ARG C 37 -0.183 9.143 3.054 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.297 10.465 1.645 1.00 0.44 H new ATOM 0 HB2 ARG C 37 0.540 11.316 2.357 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -0.676 12.387 1.690 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -0.851 10.936 4.355 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -0.500 12.638 4.131 1.00 0.70 H new ATOM 0 HD2 ARG C 37 -2.737 12.923 3.025 1.00 1.05 H new ATOM 0 HD3 ARG C 37 -3.085 11.234 3.340 1.00 1.05 H new ATOM 0 HE ARG C 37 -2.358 12.851 5.706 1.00 1.72 H new ATOM 0 HH11 ARG C 37 -4.909 11.485 3.677 1.00 2.37 H new ATOM 0 HH12 ARG C 37 -6.141 11.621 4.936 1.00 2.37 H new ATOM 0 HH21 ARG C 37 -3.953 13.048 7.303 1.00 3.33 H new ATOM 0 HH22 ARG C 37 -5.602 12.502 6.980 1.00 3.33 H new ATOM 512 N CYS C 38 -0.124 9.093 -0.157 1.00 0.37 N ATOM 513 CA CYS C 38 0.259 8.843 -1.540 1.00 0.36 C ATOM 514 C CYS C 38 -0.838 8.071 -2.269 1.00 0.36 C ATOM 515 O CYS C 38 -0.918 8.092 -3.493 1.00 0.42 O ATOM 516 CB CYS C 38 1.588 8.094 -1.615 1.00 0.34 C ATOM 517 SG CYS C 38 3.019 9.094 -1.146 1.00 0.54 S ATOM 0 H CYS C 38 0.141 8.356 0.497 1.00 0.37 H new ATOM 0 HA CYS C 38 0.389 9.806 -2.034 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.539 7.220 -0.965 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.731 7.727 -2.632 1.00 0.34 H new ATOM 0 HG CYS C 38 4.104 8.538 -1.598 1.00 0.54 H new ATOM 522 N HIS C 39 -1.677 7.378 -1.511 1.00 0.35 N ATOM 523 CA HIS C 39 -2.803 6.655 -2.094 1.00 0.39 C ATOM 524 C HIS C 39 -4.100 7.421 -1.886 1.00 0.46 C ATOM 525 O HIS C 39 -4.920 7.537 -2.795 1.00 0.61 O ATOM 526 CB HIS C 39 -2.931 5.251 -1.497 1.00 0.43 C ATOM 527 CG HIS C 39 -2.055 4.223 -2.144 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.554 3.160 -2.868 1.00 0.55 N ATOM 529 CD2 HIS C 39 -0.710 4.072 -2.144 1.00 0.53 C ATOM 530 CE1 HIS C 39 -1.556 2.397 -3.273 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.429 2.931 -2.850 1.00 0.56 N ATOM 0 H HIS C 39 -1.602 7.300 -0.497 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.612 6.560 -3.163 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.692 5.298 -0.434 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -3.969 4.929 -1.577 1.00 0.43 H new ATOM 0 HD2 HIS C 39 0.008 4.728 -1.675 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -1.648 1.490 -3.852 1.00 0.59 H new ATOM 0 HE2 HIS C 39 0.504 2.556 -3.020 1.00 0.56 H new ATOM 540 N PHE C 40 -4.274 7.945 -0.687 1.00 0.41 N ATOM 541 CA PHE C 40 -5.480 8.667 -0.326 1.00 0.49 C ATOM 542 C PHE C 40 -5.135 10.104 0.038 1.00 0.54 C ATOM 543 O PHE C 40 -4.145 10.357 0.726 1.00 0.72 O ATOM 544 CB PHE C 40 -6.175 7.979 0.853 1.00 0.51 C ATOM 545 CG PHE C 40 -6.670 6.592 0.545 1.00 0.56 C ATOM 546 CD1 PHE C 40 -5.813 5.507 0.616 1.00 0.55 C ATOM 547 CD2 PHE C 40 -7.990 6.374 0.183 1.00 0.71 C ATOM 548 CE1 PHE C 40 -6.262 4.231 0.331 1.00 0.66 C ATOM 549 CE2 PHE C 40 -8.445 5.101 -0.102 1.00 0.80 C ATOM 550 CZ PHE C 40 -7.589 4.032 -0.022 1.00 0.77 C ATOM 0 H PHE C 40 -3.585 7.882 0.063 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.158 8.670 -1.179 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.481 7.928 1.692 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.018 8.592 1.173 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -4.781 5.659 0.897 1.00 0.55 H new ATOM 0 HD2 PHE C 40 -8.671 7.210 0.123 1.00 0.71 H new ATOM 0 HE1 PHE C 40 -5.583 3.393 0.383 1.00 0.66 H new ATOM 0 HE2 PHE C 40 -9.475 4.947 -0.388 1.00 0.80 H new ATOM 0 HZ PHE C 40 -7.948 3.036 -0.234 1.00 0.77 H new ATOM 560 N PRO C 41 -5.944 11.065 -0.422 1.00 0.89 N ATOM 561 CA PRO C 41 -5.692 12.487 -0.192 1.00 1.04 C ATOM 562 C PRO C 41 -5.928 12.898 1.258 1.00 1.30 C ATOM 563 O PRO C 41 -6.348 12.077 2.075 1.00 1.93 O ATOM 564 CB PRO C 41 -6.690 13.180 -1.117 1.00 1.81 C ATOM 565 CG PRO C 41 -7.805 12.206 -1.262 1.00 2.12 C ATOM 566 CD PRO C 41 -7.177 10.842 -1.197 1.00 1.43 C ATOM 0 HA PRO C 41 -4.653 12.751 -0.391 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -7.038 14.121 -0.691 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -6.240 13.414 -2.082 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -8.541 12.335 -0.468 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -8.328 12.350 -2.208 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -7.833 10.121 -0.708 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -6.960 10.452 -2.192 1.00 1.43 H new ATOM 574 N ALA C 42 -5.678 14.160 1.571 1.00 1.64 N ATOM 575 CA ALA C 42 -5.796 14.650 2.943 1.00 2.34 C ATOM 576 C ALA C 42 -7.208 14.455 3.493 1.00 1.92 C ATOM 577 O ALA C 42 -7.385 14.109 4.662 1.00 2.41 O ATOM 578 CB ALA C 42 -5.400 16.115 3.017 1.00 3.30 C ATOM 0 H ALA C 42 -5.391 14.868 0.895 1.00 1.64 H new ATOM 0 HA ALA C 42 -5.116 14.065 3.562 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -5.493 16.466 4.045 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -4.368 16.230 2.686 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -6.055 16.702 2.373 1.00 3.30 H new ATOM 584 N GLY C 43 -8.202 14.654 2.635 1.00 1.37 N ATOM 585 CA GLY C 43 -9.591 14.571 3.056 1.00 1.46 C ATOM 586 C GLY C 43 -10.004 13.190 3.538 1.00 1.21 C ATOM 587 O GLY C 43 -10.988 13.054 4.263 1.00 1.41 O ATOM 0 H GLY C 43 -8.070 14.873 1.648 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -9.762 15.291 3.856 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -10.231 14.862 2.223 1.00 1.46 H new ATOM 591 N THR C 44 -9.264 12.167 3.143 1.00 0.90 N ATOM 592 CA THR C 44 -9.572 10.810 3.558 1.00 0.76 C ATOM 593 C THR C 44 -8.882 10.497 4.884 1.00 0.65 C ATOM 594 O THR C 44 -7.689 10.760 5.053 1.00 0.73 O ATOM 595 CB THR C 44 -9.141 9.797 2.485 1.00 0.83 C ATOM 596 OG1 THR C 44 -9.598 10.243 1.201 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.717 8.419 2.775 1.00 0.99 C ATOM 0 H THR C 44 -8.448 12.251 2.537 1.00 0.90 H new ATOM 0 HA THR C 44 -10.651 10.729 3.690 1.00 0.76 H new ATOM 0 HB THR C 44 -8.053 9.726 2.493 1.00 0.83 H new ATOM 0 HG1 THR C 44 -9.616 9.486 0.579 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.397 7.721 2.001 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.361 8.073 3.746 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.806 8.475 2.786 1.00 0.99 H new ATOM 605 N SER C 45 -9.633 9.934 5.817 1.00 0.67 N ATOM 606 CA SER C 45 -9.128 9.701 7.160 1.00 0.69 C ATOM 607 C SER C 45 -8.444 8.343 7.257 1.00 0.61 C ATOM 608 O SER C 45 -8.926 7.352 6.706 1.00 0.66 O ATOM 609 CB SER C 45 -10.277 9.791 8.163 1.00 0.91 C ATOM 610 OG SER C 45 -10.982 11.014 8.010 1.00 1.60 O ATOM 0 H SER C 45 -10.595 9.630 5.669 1.00 0.67 H new ATOM 0 HA SER C 45 -8.387 10.466 7.392 1.00 0.69 H new ATOM 0 HB2 SER C 45 -10.958 8.952 8.019 1.00 0.91 H new ATOM 0 HB3 SER C 45 -9.887 9.715 9.178 1.00 0.91 H new ATOM 0 HG SER C 45 -11.715 11.053 8.659 1.00 1.60 H new ATOM 616 N ARG C 46 -7.314 8.316 7.945 1.00 0.66 N ATOM 617 CA ARG C 46 -6.530 7.101 8.110 1.00 0.70 C ATOM 618 C ARG C 46 -7.196 6.163 9.115 1.00 0.82 C ATOM 619 O ARG C 46 -7.363 6.517 10.283 1.00 0.97 O ATOM 620 CB ARG C 46 -5.120 7.456 8.582 1.00 0.86 C ATOM 621 CG ARG C 46 -4.174 6.267 8.653 1.00 1.10 C ATOM 622 CD ARG C 46 -2.818 6.665 9.212 1.00 1.09 C ATOM 623 NE ARG C 46 -2.230 7.786 8.477 1.00 1.43 N ATOM 624 CZ ARG C 46 -0.931 8.080 8.477 1.00 1.76 C ATOM 625 NH1 ARG C 46 -0.076 7.331 9.159 1.00 1.65 N ATOM 626 NH2 ARG C 46 -0.490 9.131 7.796 1.00 2.68 N ATOM 0 H ARG C 46 -6.914 9.134 8.405 1.00 0.66 H new ATOM 0 HA ARG C 46 -6.471 6.591 7.149 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -4.699 8.202 7.908 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -5.183 7.917 9.568 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -4.612 5.489 9.278 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -4.047 5.842 7.657 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -2.924 6.936 10.262 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -2.143 5.810 9.170 1.00 1.09 H new ATOM 0 HE ARG C 46 -2.854 8.379 7.930 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -0.412 6.525 9.687 1.00 1.65 H new ATOM 0 HH12 ARG C 46 0.918 7.560 9.156 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -1.146 9.712 7.274 1.00 2.68 H new ATOM 0 HH22 ARG C 46 0.505 9.357 7.795 1.00 2.68 H new ATOM 640 N PRO C 47 -7.605 4.966 8.671 1.00 0.82 N ATOM 641 CA PRO C 47 -8.205 3.964 9.549 1.00 1.01 C ATOM 642 C PRO C 47 -7.179 3.368 10.505 1.00 1.13 C ATOM 643 O PRO C 47 -6.074 2.998 10.098 1.00 1.14 O ATOM 644 CB PRO C 47 -8.721 2.882 8.587 1.00 1.02 C ATOM 645 CG PRO C 47 -8.623 3.473 7.221 1.00 0.83 C ATOM 646 CD PRO C 47 -7.526 4.491 7.286 1.00 0.70 C ATOM 0 HA PRO C 47 -8.987 4.392 10.176 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -8.124 1.973 8.664 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -9.750 2.608 8.822 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -8.399 2.706 6.480 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -9.566 3.934 6.928 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.553 4.052 7.064 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -7.682 5.299 6.572 1.00 0.70 H new ATOM 654 N GLY C 48 -7.540 3.294 11.775 1.00 1.31 N ATOM 655 CA GLY C 48 -6.663 2.701 12.760 1.00 1.49 C ATOM 656 C GLY C 48 -6.757 1.203 12.748 1.00 1.61 C ATOM 657 O GLY C 48 -5.756 0.500 12.891 1.00 1.90 O ATOM 0 H GLY C 48 -8.428 3.635 12.143 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -5.635 3.004 12.563 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -6.921 3.075 13.751 1.00 1.49 H new ATOM 661 N THR C 49 -7.966 0.714 12.578 1.00 1.53 N ATOM 662 CA THR C 49 -8.206 -0.707 12.572 1.00 1.70 C ATOM 663 C THR C 49 -8.284 -1.232 11.142 1.00 1.25 C ATOM 664 O THR C 49 -9.201 -0.888 10.392 1.00 1.89 O ATOM 665 CB THR C 49 -9.506 -1.037 13.319 1.00 2.25 C ATOM 666 OG1 THR C 49 -9.697 -0.107 14.400 1.00 2.72 O ATOM 667 CG2 THR C 49 -9.442 -2.443 13.876 1.00 2.75 C ATOM 0 H THR C 49 -8.800 1.285 12.442 1.00 1.53 H new ATOM 0 HA THR C 49 -7.373 -1.193 13.081 1.00 1.70 H new ATOM 0 HB THR C 49 -10.340 -0.963 12.621 1.00 2.25 H new ATOM 0 HG1 THR C 49 -10.529 -0.321 14.872 1.00 2.72 H new ATOM 0 HG21 THR C 49 -10.369 -2.668 14.404 1.00 2.75 H new ATOM 0 HG22 THR C 49 -9.309 -3.152 13.059 1.00 2.75 H new ATOM 0 HG23 THR C 49 -8.602 -2.523 14.566 1.00 2.75 H new ATOM 675 N GLY C 50 -7.301 -2.037 10.762 1.00 0.82 N ATOM 676 CA GLY C 50 -7.295 -2.630 9.443 1.00 0.74 C ATOM 677 C GLY C 50 -6.881 -1.652 8.361 1.00 0.57 C ATOM 678 O GLY C 50 -7.652 -1.372 7.441 1.00 0.60 O ATOM 0 H GLY C 50 -6.505 -2.290 11.348 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -6.615 -3.482 9.436 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -8.290 -3.014 9.218 1.00 0.74 H new ATOM 682 N LEU C 51 -5.669 -1.119 8.477 1.00 0.50 N ATOM 683 CA LEU C 51 -5.128 -0.232 7.455 1.00 0.41 C ATOM 684 C LEU C 51 -4.975 -1.015 6.153 1.00 0.32 C ATOM 685 O LEU C 51 -4.291 -2.039 6.107 1.00 0.33 O ATOM 686 CB LEU C 51 -3.775 0.336 7.925 1.00 0.50 C ATOM 687 CG LEU C 51 -3.264 1.599 7.205 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.829 1.295 5.780 1.00 0.87 C ATOM 689 CD2 LEU C 51 -4.327 2.687 7.211 1.00 0.86 C ATOM 0 H LEU C 51 -5.045 -1.286 9.266 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.804 0.606 7.284 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -3.851 0.559 8.989 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -3.022 -0.445 7.816 1.00 0.50 H new ATOM 0 HG LEU C 51 -2.391 1.956 7.751 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.475 2.210 5.305 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -2.025 0.559 5.794 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.675 0.898 5.218 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -3.947 3.570 6.698 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -5.220 2.327 6.700 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -4.578 2.945 8.240 1.00 0.86 H new ATOM 701 N ARG C 52 -5.613 -0.541 5.096 1.00 0.32 N ATOM 702 CA ARG C 52 -5.637 -1.274 3.842 1.00 0.33 C ATOM 703 C ARG C 52 -5.334 -0.356 2.667 1.00 0.32 C ATOM 704 O ARG C 52 -5.684 0.822 2.675 1.00 0.42 O ATOM 705 CB ARG C 52 -6.994 -1.960 3.664 1.00 0.48 C ATOM 706 CG ARG C 52 -8.150 -0.997 3.627 1.00 0.66 C ATOM 707 CD ARG C 52 -9.481 -1.720 3.687 1.00 0.79 C ATOM 708 NE ARG C 52 -10.588 -0.797 3.922 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.847 -1.184 4.113 1.00 1.77 C ATOM 710 NH1 ARG C 52 -12.167 -2.470 4.050 1.00 1.77 N ATOM 711 NH2 ARG C 52 -12.787 -0.286 4.366 1.00 2.65 N ATOM 0 H ARG C 52 -6.119 0.344 5.081 1.00 0.32 H new ATOM 0 HA ARG C 52 -4.860 -2.038 3.871 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -6.982 -2.538 2.740 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.145 -2.667 4.480 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -8.074 -0.304 4.465 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -8.099 -0.402 2.715 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.646 -2.256 2.752 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -9.454 -2.466 4.481 1.00 0.79 H new ATOM 0 HE ARG C 52 -10.384 0.202 3.941 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.447 -3.166 3.855 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -13.133 -2.763 4.197 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -12.547 0.704 4.415 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -13.751 -0.584 4.512 1.00 2.65 H new ATOM 725 N CYS C 53 -4.662 -0.914 1.670 1.00 0.33 N ATOM 726 CA CYS C 53 -4.276 -0.173 0.480 1.00 0.41 C ATOM 727 C CYS C 53 -5.491 0.087 -0.411 1.00 0.45 C ATOM 728 O CYS C 53 -6.587 -0.388 -0.116 1.00 0.47 O ATOM 729 CB CYS C 53 -3.208 -0.955 -0.292 1.00 0.47 C ATOM 730 SG CYS C 53 -3.829 -2.436 -1.126 1.00 0.49 S ATOM 0 H CYS C 53 -4.370 -1.891 1.664 1.00 0.33 H new ATOM 0 HA CYS C 53 -3.865 0.790 0.784 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -2.757 -0.296 -1.034 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.417 -1.246 0.399 1.00 0.47 H new ATOM 0 HG CYS C 53 -3.168 -3.476 -0.713 1.00 0.49 H new ATOM 735 N ARG C 54 -5.283 0.810 -1.508 1.00 0.58 N ATOM 736 CA ARG C 54 -6.372 1.190 -2.407 1.00 0.68 C ATOM 737 C ARG C 54 -7.139 -0.037 -2.895 1.00 0.64 C ATOM 738 O ARG C 54 -8.366 -0.082 -2.808 1.00 0.68 O ATOM 739 CB ARG C 54 -5.819 1.978 -3.598 1.00 0.87 C ATOM 740 CG ARG C 54 -6.846 2.279 -4.680 1.00 1.28 C ATOM 741 CD ARG C 54 -7.901 3.271 -4.212 1.00 1.82 C ATOM 742 NE ARG C 54 -7.341 4.604 -3.991 1.00 2.43 N ATOM 743 CZ ARG C 54 -8.065 5.672 -3.655 1.00 3.20 C ATOM 744 NH1 ARG C 54 -9.378 5.566 -3.486 1.00 3.47 N ATOM 745 NH2 ARG C 54 -7.478 6.847 -3.482 1.00 4.09 N ATOM 0 H ARG C 54 -4.365 1.147 -1.798 1.00 0.58 H new ATOM 0 HA ARG C 54 -7.066 1.821 -1.852 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -5.404 2.918 -3.235 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -4.996 1.416 -4.040 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -6.339 2.678 -5.559 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -7.331 1.352 -4.986 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -8.697 3.331 -4.954 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -8.353 2.910 -3.288 1.00 1.82 H new ATOM 0 HE ARG C 54 -6.334 4.724 -4.101 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -9.837 4.664 -3.613 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -9.927 6.386 -3.229 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -6.470 6.936 -3.606 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -8.035 7.662 -3.225 1.00 4.09 H new ATOM 759 N SER C 55 -6.412 -1.034 -3.373 1.00 0.62 N ATOM 760 CA SER C 55 -7.026 -2.241 -3.910 1.00 0.65 C ATOM 761 C SER C 55 -7.887 -2.925 -2.844 1.00 0.60 C ATOM 762 O SER C 55 -9.011 -3.346 -3.112 1.00 0.68 O ATOM 763 CB SER C 55 -5.935 -3.188 -4.423 1.00 0.72 C ATOM 764 OG SER C 55 -6.485 -4.314 -5.085 1.00 1.54 O ATOM 0 H SER C 55 -5.392 -1.032 -3.401 1.00 0.62 H new ATOM 0 HA SER C 55 -7.677 -1.972 -4.742 1.00 0.65 H new ATOM 0 HB2 SER C 55 -5.278 -2.650 -5.106 1.00 0.72 H new ATOM 0 HB3 SER C 55 -5.321 -3.522 -3.587 1.00 0.72 H new ATOM 0 HG SER C 55 -5.761 -4.894 -5.400 1.00 1.54 H new ATOM 770 N CYS C 56 -7.364 -3.001 -1.627 1.00 0.52 N ATOM 771 CA CYS C 56 -8.084 -3.623 -0.519 1.00 0.54 C ATOM 772 C CYS C 56 -9.241 -2.762 -0.021 1.00 0.61 C ATOM 773 O CYS C 56 -10.219 -3.281 0.509 1.00 0.72 O ATOM 774 CB CYS C 56 -7.135 -3.907 0.635 1.00 0.50 C ATOM 775 SG CYS C 56 -5.933 -5.208 0.292 1.00 0.65 S ATOM 0 H CYS C 56 -6.443 -2.640 -1.380 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.501 -4.556 -0.898 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.601 -2.991 0.887 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.719 -4.188 1.512 1.00 0.50 H new ATOM 0 HG CYS C 56 -4.828 -4.957 0.930 1.00 0.65 H new ATOM 780 N SER C 57 -9.135 -1.451 -0.181 1.00 0.62 N ATOM 781 CA SER C 57 -10.146 -0.549 0.356 1.00 0.74 C ATOM 782 C SER C 57 -11.414 -0.565 -0.497 1.00 0.89 C ATOM 783 O SER C 57 -12.430 0.029 -0.131 1.00 1.13 O ATOM 784 CB SER C 57 -9.599 0.879 0.457 1.00 0.78 C ATOM 785 OG SER C 57 -9.216 1.381 -0.812 1.00 1.25 O ATOM 0 H SER C 57 -8.369 -0.991 -0.672 1.00 0.62 H new ATOM 0 HA SER C 57 -10.403 -0.900 1.355 1.00 0.74 H new ATOM 0 HB2 SER C 57 -10.357 1.530 0.893 1.00 0.78 H new ATOM 0 HB3 SER C 57 -8.741 0.894 1.129 1.00 0.78 H new ATOM 0 HG SER C 57 -9.182 0.645 -1.458 1.00 1.25 H new ATOM 791 N GLY C 58 -11.352 -1.250 -1.632 1.00 0.86 N ATOM 792 CA GLY C 58 -12.490 -1.320 -2.521 1.00 1.06 C ATOM 793 C GLY C 58 -12.602 -2.676 -3.185 1.00 1.50 C ATOM 794 O GLY C 58 -12.201 -3.691 -2.612 1.00 2.19 O ATOM 0 H GLY C 58 -10.528 -1.760 -1.952 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -13.402 -1.113 -1.961 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -12.403 -0.547 -3.285 1.00 1.06 H new