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 155:sc= -1.14! USER MOD Set 1.2: C 30 CYS SG : rot -57:sc= 0.635 USER MOD Set 1.3: C 53 CYS SG : rot -122:sc= 0.182 USER MOD Set 1.4: C 56 CYS SG : rot 146:sc= -0.0148 USER MOD Set 2.1: C 15 CYS SG : rot -129:sc= 0.337 USER MOD Set 2.2: C 18 CYS SG : rot 149:sc= 1 USER MOD Set 2.3: C 35 HIS : no HD1:sc= -0.605 K(o=-3.8,f=-4.3) USER MOD Set 2.4: C 38 CYS SG : rot -134:sc= -4.5! USER MOD Set 3.1: C 28 THR OG1 : rot -63:sc= 0.438 USER MOD Set 3.2: C 29 HIS : no HD1:sc= 0 X(o=0.44,f=0.29) USER MOD Single : C 22 THR OG1 : rot 86:sc= 1.24 USER MOD Single : C 39 HIS : no HD1:sc= -0.0387 X(o=-0.039,f=-0.14) USER MOD Single : C 44 THR OG1 : rot 180:sc= 0 USER MOD Single : C 45 SER OG : rot 180:sc= 0.0254 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 150:sc= -2.6! USER MOD ----------------------------------------------------------------- ATOM 167 N ARG C 14 7.216 -0.605 -1.904 1.00 1.06 N ATOM 168 CA ARG C 14 7.611 0.799 -1.885 1.00 0.77 C ATOM 169 C ARG C 14 6.458 1.673 -2.358 1.00 0.65 C ATOM 170 O ARG C 14 5.578 1.209 -3.087 1.00 0.73 O ATOM 171 CB ARG C 14 8.822 1.025 -2.796 1.00 0.75 C ATOM 172 CG ARG C 14 10.063 0.240 -2.399 1.00 1.01 C ATOM 173 CD ARG C 14 11.172 0.434 -3.418 1.00 1.12 C ATOM 174 NE ARG C 14 12.386 -0.305 -3.076 1.00 1.74 N ATOM 175 CZ ARG C 14 13.447 -0.395 -3.878 1.00 2.20 C ATOM 176 NH1 ARG C 14 13.428 0.185 -5.073 1.00 2.19 N ATOM 177 NH2 ARG C 14 14.519 -1.074 -3.491 1.00 3.18 N ATOM 0 HA ARG C 14 7.876 1.067 -0.862 1.00 0.77 H new ATOM 0 HB2 ARG C 14 8.549 0.757 -3.816 1.00 0.75 H new ATOM 0 HB3 ARG C 14 9.065 2.088 -2.800 1.00 0.75 H new ATOM 0 HG2 ARG C 14 10.405 0.564 -1.416 1.00 1.01 H new ATOM 0 HG3 ARG C 14 9.819 -0.819 -2.318 1.00 1.01 H new ATOM 0 HD2 ARG C 14 10.820 0.113 -4.398 1.00 1.12 H new ATOM 0 HD3 ARG C 14 11.407 1.495 -3.496 1.00 1.12 H new ATOM 0 HE ARG C 14 12.423 -0.778 -2.173 1.00 1.74 H new ATOM 0 HH11 ARG C 14 12.601 0.699 -5.377 1.00 2.19 H new ATOM 0 HH12 ARG C 14 14.240 0.116 -5.686 1.00 2.19 H new ATOM 0 HH21 ARG C 14 14.533 -1.529 -2.578 1.00 3.18 H new ATOM 0 HH22 ARG C 14 15.330 -1.141 -4.106 1.00 3.18 H new ATOM 191 N CYS C 15 6.450 2.931 -1.931 1.00 0.53 N ATOM 192 CA CYS C 15 5.451 3.877 -2.399 1.00 0.46 C ATOM 193 C CYS C 15 5.787 4.295 -3.823 1.00 0.42 C ATOM 194 O CYS C 15 6.709 5.081 -4.038 1.00 0.40 O ATOM 195 CB CYS C 15 5.396 5.108 -1.483 1.00 0.46 C ATOM 196 SG CYS C 15 4.162 6.339 -1.970 1.00 0.48 S ATOM 0 H CYS C 15 7.121 3.315 -1.266 1.00 0.53 H new ATOM 0 HA CYS C 15 4.471 3.399 -2.380 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.184 4.781 -0.465 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.378 5.580 -1.468 1.00 0.46 H new ATOM 0 HG CYS C 15 4.718 7.513 -2.023 1.00 0.48 H new ATOM 201 N GLY C 16 5.029 3.777 -4.786 1.00 0.56 N ATOM 202 CA GLY C 16 5.304 4.038 -6.192 1.00 0.65 C ATOM 203 C GLY C 16 5.230 5.508 -6.548 1.00 0.54 C ATOM 204 O GLY C 16 5.848 5.955 -7.511 1.00 0.61 O ATOM 0 H GLY C 16 4.222 3.176 -4.617 1.00 0.56 H new ATOM 0 HA2 GLY C 16 6.296 3.660 -6.438 1.00 0.65 H new ATOM 0 HA3 GLY C 16 4.591 3.486 -6.804 1.00 0.65 H new ATOM 208 N VAL C 17 4.475 6.263 -5.764 1.00 0.52 N ATOM 209 CA VAL C 17 4.329 7.697 -5.986 1.00 0.65 C ATOM 210 C VAL C 17 5.616 8.439 -5.630 1.00 0.66 C ATOM 211 O VAL C 17 5.946 9.464 -6.229 1.00 0.86 O ATOM 212 CB VAL C 17 3.170 8.267 -5.139 1.00 0.78 C ATOM 213 CG1 VAL C 17 2.953 9.744 -5.428 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.890 7.480 -5.380 1.00 0.94 C ATOM 0 H VAL C 17 3.951 5.906 -4.965 1.00 0.52 H new ATOM 0 HA VAL C 17 4.111 7.843 -7.044 1.00 0.65 H new ATOM 0 HB VAL C 17 3.443 8.167 -4.089 1.00 0.78 H new ATOM 0 HG11 VAL C 17 2.131 10.117 -4.817 1.00 1.04 H new ATOM 0 HG12 VAL C 17 3.861 10.298 -5.192 1.00 1.04 H new ATOM 0 HG13 VAL C 17 2.711 9.877 -6.482 1.00 1.04 H new ATOM 0 HG21 VAL C 17 1.086 7.898 -4.774 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.619 7.541 -6.434 1.00 0.94 H new ATOM 0 HG23 VAL C 17 2.047 6.437 -5.105 1.00 0.94 H new ATOM 224 N CYS C 18 6.347 7.906 -4.662 1.00 0.55 N ATOM 225 CA CYS C 18 7.512 8.593 -4.126 1.00 0.70 C ATOM 226 C CYS C 18 8.820 7.894 -4.487 1.00 0.68 C ATOM 227 O CYS C 18 9.895 8.494 -4.414 1.00 0.84 O ATOM 228 CB CYS C 18 7.384 8.705 -2.607 1.00 0.82 C ATOM 229 SG CYS C 18 5.948 9.658 -2.073 1.00 0.82 S ATOM 0 H CYS C 18 6.154 7.001 -4.232 1.00 0.55 H new ATOM 0 HA CYS C 18 7.544 9.585 -4.576 1.00 0.70 H new ATOM 0 HB2 CYS C 18 7.324 7.704 -2.181 1.00 0.82 H new ATOM 0 HB3 CYS C 18 8.286 9.168 -2.208 1.00 0.82 H new ATOM 0 HG CYS C 18 5.526 9.204 -0.930 1.00 0.82 H new ATOM 234 N GLY C 19 8.726 6.629 -4.880 1.00 0.60 N ATOM 235 CA GLY C 19 9.918 5.833 -5.104 1.00 0.67 C ATOM 236 C GLY C 19 10.668 5.620 -3.807 1.00 0.68 C ATOM 237 O GLY C 19 11.882 5.419 -3.795 1.00 0.77 O ATOM 0 H GLY C 19 7.846 6.141 -5.047 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.643 4.870 -5.534 1.00 0.67 H new ATOM 0 HA3 GLY C 19 10.564 6.332 -5.826 1.00 0.67 H new ATOM 241 N ASP C 20 9.924 5.660 -2.709 1.00 0.70 N ATOM 242 CA ASP C 20 10.500 5.669 -1.372 1.00 0.70 C ATOM 243 C ASP C 20 9.646 4.846 -0.415 1.00 0.52 C ATOM 244 O ASP C 20 8.429 4.752 -0.585 1.00 0.44 O ATOM 245 CB ASP C 20 10.611 7.122 -0.883 1.00 0.80 C ATOM 246 CG ASP C 20 10.895 7.245 0.601 1.00 1.30 C ATOM 247 OD1 ASP C 20 12.074 7.134 0.992 1.00 1.40 O ATOM 248 OD2 ASP C 20 9.945 7.445 1.384 1.00 2.10 O ATOM 0 H ASP C 20 8.904 5.687 -2.721 1.00 0.70 H new ATOM 0 HA ASP C 20 11.493 5.221 -1.403 1.00 0.70 H new ATOM 0 HB2 ASP C 20 11.403 7.624 -1.438 1.00 0.80 H new ATOM 0 HB3 ASP C 20 9.682 7.645 -1.111 1.00 0.80 H new ATOM 253 N GLY C 21 10.289 4.235 0.568 1.00 0.55 N ATOM 254 CA GLY C 21 9.574 3.465 1.563 1.00 0.51 C ATOM 255 C GLY C 21 9.897 3.920 2.972 1.00 0.45 C ATOM 256 O GLY C 21 9.786 3.147 3.920 1.00 0.51 O ATOM 0 H GLY C 21 11.301 4.259 0.694 1.00 0.55 H new ATOM 0 HA2 GLY C 21 8.502 3.555 1.390 1.00 0.51 H new ATOM 0 HA3 GLY C 21 9.827 2.410 1.456 1.00 0.51 H new ATOM 260 N THR C 22 10.306 5.173 3.107 1.00 0.44 N ATOM 261 CA THR C 22 10.625 5.736 4.408 1.00 0.46 C ATOM 262 C THR C 22 9.351 6.157 5.126 1.00 0.39 C ATOM 263 O THR C 22 8.519 6.864 4.548 1.00 0.41 O ATOM 264 CB THR C 22 11.557 6.954 4.270 1.00 0.60 C ATOM 265 OG1 THR C 22 12.712 6.597 3.499 1.00 1.06 O ATOM 266 CG2 THR C 22 11.986 7.474 5.636 1.00 0.90 C ATOM 0 H THR C 22 10.425 5.820 2.328 1.00 0.44 H new ATOM 0 HA THR C 22 11.135 4.967 4.988 1.00 0.46 H new ATOM 0 HB THR C 22 11.010 7.747 3.761 1.00 0.60 H new ATOM 0 HG1 THR C 22 12.512 6.696 2.545 1.00 1.06 H new ATOM 0 HG21 THR C 22 12.643 8.334 5.508 1.00 0.90 H new ATOM 0 HG22 THR C 22 11.105 7.772 6.205 1.00 0.90 H new ATOM 0 HG23 THR C 22 12.517 6.689 6.174 1.00 0.90 H new ATOM 274 N ASP C 23 9.200 5.713 6.376 1.00 0.41 N ATOM 275 CA ASP C 23 8.019 6.028 7.172 1.00 0.45 C ATOM 276 C ASP C 23 6.776 5.585 6.410 1.00 0.38 C ATOM 277 O ASP C 23 5.839 6.352 6.180 1.00 0.42 O ATOM 278 CB ASP C 23 7.977 7.528 7.491 1.00 0.59 C ATOM 279 CG ASP C 23 6.892 7.892 8.483 1.00 1.39 C ATOM 280 OD1 ASP C 23 7.050 7.595 9.689 1.00 2.23 O ATOM 281 OD2 ASP C 23 5.863 8.460 8.062 1.00 1.75 O ATOM 0 H ASP C 23 9.886 5.132 6.857 1.00 0.41 H new ATOM 0 HA ASP C 23 8.057 5.494 8.122 1.00 0.45 H new ATOM 0 HB2 ASP C 23 8.944 7.836 7.889 1.00 0.59 H new ATOM 0 HB3 ASP C 23 7.820 8.086 6.568 1.00 0.59 H new ATOM 286 N VAL C 24 6.801 4.334 5.994 1.00 0.33 N ATOM 287 CA VAL C 24 5.790 3.808 5.106 1.00 0.31 C ATOM 288 C VAL C 24 4.754 2.990 5.871 1.00 0.32 C ATOM 289 O VAL C 24 5.056 2.399 6.913 1.00 0.39 O ATOM 290 CB VAL C 24 6.442 2.948 4.001 1.00 0.36 C ATOM 291 CG1 VAL C 24 6.798 1.558 4.504 1.00 1.14 C ATOM 292 CG2 VAL C 24 5.555 2.889 2.779 1.00 1.16 C ATOM 0 H VAL C 24 7.518 3.660 6.261 1.00 0.33 H new ATOM 0 HA VAL C 24 5.278 4.651 4.643 1.00 0.31 H new ATOM 0 HB VAL C 24 7.378 3.427 3.714 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.254 0.985 3.697 1.00 1.14 H new ATOM 0 HG12 VAL C 24 7.501 1.640 5.333 1.00 1.14 H new ATOM 0 HG13 VAL C 24 5.894 1.051 4.843 1.00 1.14 H new ATOM 0 HG21 VAL C 24 6.032 2.279 2.012 1.00 1.16 H new ATOM 0 HG22 VAL C 24 4.595 2.449 3.047 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.398 3.897 2.395 1.00 1.16 H new ATOM 302 N LEU C 25 3.528 2.986 5.368 1.00 0.29 N ATOM 303 CA LEU C 25 2.463 2.193 5.952 1.00 0.30 C ATOM 304 C LEU C 25 2.415 0.826 5.292 1.00 0.30 C ATOM 305 O LEU C 25 2.662 0.697 4.092 1.00 0.34 O ATOM 306 CB LEU C 25 1.115 2.898 5.791 1.00 0.31 C ATOM 307 CG LEU C 25 0.938 4.170 6.616 1.00 0.37 C ATOM 308 CD1 LEU C 25 -0.375 4.839 6.261 1.00 0.39 C ATOM 309 CD2 LEU C 25 0.988 3.855 8.103 1.00 0.48 C ATOM 0 H LEU C 25 3.248 3.528 4.551 1.00 0.29 H new ATOM 0 HA LEU C 25 2.665 2.072 7.016 1.00 0.30 H new ATOM 0 HB2 LEU C 25 0.977 3.146 4.739 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.324 2.198 6.060 1.00 0.31 H new ATOM 0 HG LEU C 25 1.756 4.853 6.385 1.00 0.37 H new ATOM 0 HD11 LEU C 25 -0.493 5.746 6.854 1.00 0.39 H new ATOM 0 HD12 LEU C 25 -0.378 5.095 5.202 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -1.199 4.158 6.472 1.00 0.39 H new ATOM 0 HD21 LEU C 25 0.860 4.774 8.674 1.00 0.48 H new ATOM 0 HD22 LEU C 25 0.189 3.158 8.354 1.00 0.48 H new ATOM 0 HD23 LEU C 25 1.951 3.407 8.348 1.00 0.48 H new ATOM 321 N ARG C 26 2.103 -0.186 6.077 1.00 0.31 N ATOM 322 CA ARG C 26 2.042 -1.547 5.576 1.00 0.33 C ATOM 323 C ARG C 26 0.600 -2.033 5.564 1.00 0.29 C ATOM 324 O ARG C 26 -0.121 -1.876 6.551 1.00 0.35 O ATOM 325 CB ARG C 26 2.902 -2.468 6.446 1.00 0.42 C ATOM 326 CG ARG C 26 3.001 -3.893 5.926 1.00 0.98 C ATOM 327 CD ARG C 26 3.706 -3.952 4.579 1.00 0.95 C ATOM 328 NE ARG C 26 5.095 -3.500 4.659 1.00 1.64 N ATOM 329 CZ ARG C 26 6.123 -4.129 4.088 1.00 2.21 C ATOM 330 NH1 ARG C 26 5.947 -5.302 3.484 1.00 2.24 N ATOM 331 NH2 ARG C 26 7.336 -3.601 4.149 1.00 3.18 N ATOM 0 H ARG C 26 1.887 -0.092 7.069 1.00 0.31 H new ATOM 0 HA ARG C 26 2.429 -1.566 4.557 1.00 0.33 H new ATOM 0 HB2 ARG C 26 3.905 -2.048 6.520 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.489 -2.488 7.455 1.00 0.42 H new ATOM 0 HG2 ARG C 26 3.541 -4.507 6.647 1.00 0.98 H new ATOM 0 HG3 ARG C 26 2.001 -4.317 5.832 1.00 0.98 H new ATOM 0 HD2 ARG C 26 3.680 -4.975 4.202 1.00 0.95 H new ATOM 0 HD3 ARG C 26 3.166 -3.334 3.861 1.00 0.95 H new ATOM 0 HE ARG C 26 5.290 -2.649 5.186 1.00 1.64 H new ATOM 0 HH11 ARG C 26 5.020 -5.727 3.455 1.00 2.24 H new ATOM 0 HH12 ARG C 26 6.739 -5.776 3.050 1.00 2.24 H new ATOM 0 HH21 ARG C 26 7.483 -2.715 4.632 1.00 3.18 H new ATOM 0 HH22 ARG C 26 8.124 -4.081 3.713 1.00 3.18 H new ATOM 345 N CYS C 27 0.176 -2.594 4.440 1.00 0.29 N ATOM 346 CA CYS C 27 -1.166 -3.133 4.330 1.00 0.24 C ATOM 347 C CYS C 27 -1.301 -4.364 5.223 1.00 0.24 C ATOM 348 O CYS C 27 -0.412 -5.211 5.258 1.00 0.30 O ATOM 349 CB CYS C 27 -1.499 -3.478 2.870 1.00 0.29 C ATOM 350 SG CYS C 27 -3.260 -3.302 2.493 1.00 0.37 S ATOM 0 H CYS C 27 0.742 -2.686 3.596 1.00 0.29 H new ATOM 0 HA CYS C 27 -1.877 -2.377 4.662 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -0.924 -2.831 2.208 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.188 -4.502 2.663 1.00 0.29 H new ATOM 0 HG CYS C 27 -3.411 -3.075 1.222 1.00 0.37 H new ATOM 355 N THR C 28 -2.394 -4.440 5.969 1.00 0.25 N ATOM 356 CA THR C 28 -2.628 -5.562 6.867 1.00 0.31 C ATOM 357 C THR C 28 -3.430 -6.654 6.172 1.00 0.33 C ATOM 358 O THR C 28 -3.517 -7.786 6.647 1.00 0.44 O ATOM 359 CB THR C 28 -3.378 -5.110 8.134 1.00 0.39 C ATOM 360 OG1 THR C 28 -4.619 -4.488 7.772 1.00 0.75 O ATOM 361 CG2 THR C 28 -2.537 -4.133 8.942 1.00 0.72 C ATOM 0 H THR C 28 -3.133 -3.737 5.970 1.00 0.25 H new ATOM 0 HA THR C 28 -1.654 -5.958 7.153 1.00 0.31 H new ATOM 0 HB THR C 28 -3.575 -5.990 8.746 1.00 0.39 H new ATOM 0 HG1 THR C 28 -4.439 -3.684 7.242 1.00 0.75 H new ATOM 0 HG21 THR C 28 -3.088 -3.828 9.832 1.00 0.72 H new ATOM 0 HG22 THR C 28 -1.605 -4.614 9.239 1.00 0.72 H new ATOM 0 HG23 THR C 28 -2.315 -3.256 8.335 1.00 0.72 H new ATOM 369 N HIS C 29 -4.027 -6.304 5.043 1.00 0.31 N ATOM 370 CA HIS C 29 -4.835 -7.253 4.291 1.00 0.36 C ATOM 371 C HIS C 29 -4.039 -7.863 3.146 1.00 0.34 C ATOM 372 O HIS C 29 -4.406 -8.908 2.614 1.00 0.40 O ATOM 373 CB HIS C 29 -6.105 -6.587 3.764 1.00 0.41 C ATOM 374 CG HIS C 29 -7.112 -6.292 4.833 1.00 0.68 C ATOM 375 ND1 HIS C 29 -8.121 -7.163 5.170 1.00 0.91 N ATOM 376 CD2 HIS C 29 -7.262 -5.217 5.645 1.00 1.16 C ATOM 377 CE1 HIS C 29 -8.849 -6.642 6.137 1.00 1.23 C ATOM 378 NE2 HIS C 29 -8.348 -5.460 6.444 1.00 1.43 N ATOM 0 H HIS C 29 -3.968 -5.374 4.628 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.123 -8.056 4.969 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -5.837 -5.657 3.262 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.561 -7.234 3.015 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -6.641 -4.333 5.659 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -9.709 -7.103 6.600 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -8.710 -4.830 7.160 1.00 1.43 H new ATOM 387 N CYS C 30 -2.955 -7.206 2.767 1.00 0.29 N ATOM 388 CA CYS C 30 -2.076 -7.724 1.732 1.00 0.33 C ATOM 389 C CYS C 30 -0.662 -7.216 1.980 1.00 0.31 C ATOM 390 O CYS C 30 -0.390 -6.612 3.013 1.00 0.31 O ATOM 391 CB CYS C 30 -2.562 -7.297 0.342 1.00 0.42 C ATOM 392 SG CYS C 30 -2.066 -5.629 -0.142 1.00 0.79 S ATOM 0 H CYS C 30 -2.663 -6.312 3.161 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.084 -8.813 1.768 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.182 -8.004 -0.395 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.650 -7.362 0.315 1.00 0.42 H new ATOM 0 HG CYS C 30 -2.486 -4.777 0.746 1.00 0.79 H new ATOM 397 N ALA C 31 0.219 -7.436 1.029 1.00 0.34 N ATOM 398 CA ALA C 31 1.585 -6.969 1.135 1.00 0.37 C ATOM 399 C ALA C 31 1.761 -5.719 0.292 1.00 0.36 C ATOM 400 O ALA C 31 1.664 -5.768 -0.934 1.00 0.42 O ATOM 401 CB ALA C 31 2.556 -8.054 0.694 1.00 0.47 C ATOM 0 H ALA C 31 0.012 -7.940 0.167 1.00 0.34 H new ATOM 0 HA ALA C 31 1.800 -6.728 2.176 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.578 -7.685 0.781 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.433 -8.932 1.328 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.354 -8.323 -0.343 1.00 0.47 H new ATOM 407 N ALA C 32 2.015 -4.601 0.957 1.00 0.32 N ATOM 408 CA ALA C 32 2.177 -3.326 0.281 1.00 0.35 C ATOM 409 C ALA C 32 2.668 -2.274 1.254 1.00 0.33 C ATOM 410 O ALA C 32 2.202 -2.209 2.393 1.00 0.40 O ATOM 411 CB ALA C 32 0.866 -2.872 -0.346 1.00 0.37 C ATOM 0 H ALA C 32 2.114 -4.554 1.971 1.00 0.32 H new ATOM 0 HA ALA C 32 2.915 -3.456 -0.511 1.00 0.35 H new ATOM 0 HB1 ALA C 32 1.014 -1.915 -0.846 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.534 -3.614 -1.073 1.00 0.37 H new ATOM 0 HB3 ALA C 32 0.110 -2.762 0.431 1.00 0.37 H new ATOM 417 N ALA C 33 3.612 -1.473 0.804 1.00 0.38 N ATOM 418 CA ALA C 33 4.123 -0.365 1.585 1.00 0.38 C ATOM 419 C ALA C 33 3.859 0.932 0.839 1.00 0.37 C ATOM 420 O ALA C 33 4.420 1.166 -0.227 1.00 0.42 O ATOM 421 CB ALA C 33 5.607 -0.544 1.849 1.00 0.45 C ATOM 0 H ALA C 33 4.047 -1.572 -0.113 1.00 0.38 H new ATOM 0 HA ALA C 33 3.615 -0.332 2.549 1.00 0.38 H new ATOM 0 HB1 ALA C 33 5.976 0.297 2.437 1.00 0.45 H new ATOM 0 HB2 ALA C 33 5.769 -1.471 2.399 1.00 0.45 H new ATOM 0 HB3 ALA C 33 6.143 -0.586 0.901 1.00 0.45 H new ATOM 427 N PHE C 34 2.993 1.763 1.390 1.00 0.34 N ATOM 428 CA PHE C 34 2.634 3.017 0.752 1.00 0.36 C ATOM 429 C PHE C 34 2.378 4.083 1.805 1.00 0.32 C ATOM 430 O PHE C 34 2.088 3.769 2.956 1.00 0.36 O ATOM 431 CB PHE C 34 1.383 2.830 -0.117 1.00 0.45 C ATOM 432 CG PHE C 34 0.133 2.523 0.666 1.00 0.47 C ATOM 433 CD1 PHE C 34 -0.093 1.247 1.159 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.813 3.507 0.908 1.00 0.50 C ATOM 435 CE1 PHE C 34 -1.236 0.959 1.877 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.959 3.224 1.625 1.00 0.56 C ATOM 437 CZ PHE C 34 -2.173 1.963 2.112 1.00 0.61 C ATOM 0 H PHE C 34 2.524 1.592 2.280 1.00 0.34 H new ATOM 0 HA PHE C 34 3.460 3.336 0.117 1.00 0.36 H new ATOM 0 HB2 PHE C 34 1.220 3.736 -0.701 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.563 2.022 -0.826 1.00 0.45 H new ATOM 0 HD1 PHE C 34 0.634 0.469 0.979 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.652 4.506 0.532 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -1.403 -0.039 2.255 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.689 4.000 1.802 1.00 0.56 H new ATOM 0 HZ PHE C 34 -3.067 1.746 2.678 1.00 0.61 H new ATOM 447 N HIS C 35 2.511 5.340 1.417 1.00 0.32 N ATOM 448 CA HIS C 35 2.144 6.436 2.298 1.00 0.32 C ATOM 449 C HIS C 35 0.676 6.762 2.068 1.00 0.33 C ATOM 450 O HIS C 35 0.263 6.919 0.916 1.00 0.36 O ATOM 451 CB HIS C 35 2.999 7.687 2.040 1.00 0.33 C ATOM 452 CG HIS C 35 4.478 7.432 1.973 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.251 7.960 0.974 1.00 0.42 N ATOM 454 CD2 HIS C 35 5.272 6.705 2.793 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.482 7.546 1.183 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.552 6.778 2.285 1.00 0.42 N ATOM 0 H HIS C 35 2.868 5.626 0.505 1.00 0.32 H new ATOM 0 HA HIS C 35 2.318 6.130 3.330 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.679 8.142 1.103 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.804 8.413 2.829 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.962 6.169 3.678 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.325 7.790 0.553 1.00 0.42 H new ATOM 0 HE2 HIS C 35 7.387 6.337 2.669 1.00 0.42 H new ATOM 464 N TRP C 36 -0.104 6.823 3.141 1.00 0.33 N ATOM 465 CA TRP C 36 -1.560 6.964 3.039 1.00 0.34 C ATOM 466 C TRP C 36 -1.960 8.070 2.064 1.00 0.28 C ATOM 467 O TRP C 36 -2.709 7.828 1.113 1.00 0.37 O ATOM 468 CB TRP C 36 -2.162 7.248 4.419 1.00 0.47 C ATOM 469 CG TRP C 36 -3.661 7.264 4.424 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.471 8.360 4.514 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.526 6.129 4.330 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.788 7.973 4.484 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.848 6.607 4.370 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.311 4.752 4.215 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -6.948 5.756 4.299 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.403 3.910 4.145 1.00 0.66 C ATOM 477 CH2 TRP C 36 -6.707 4.415 4.187 1.00 0.68 C ATOM 0 H TRP C 36 0.245 6.777 4.098 1.00 0.33 H new ATOM 0 HA TRP C 36 -1.952 6.022 2.654 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -1.812 6.492 5.122 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.795 8.210 4.776 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -4.126 9.380 4.597 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.591 8.599 4.538 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.308 4.354 4.182 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -7.956 6.142 4.331 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -5.248 2.845 4.056 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -7.541 3.731 4.130 1.00 0.68 H new ATOM 488 N ARG C 37 -1.410 9.261 2.278 1.00 0.35 N ATOM 489 CA ARG C 37 -1.812 10.454 1.534 1.00 0.44 C ATOM 490 C ARG C 37 -1.410 10.383 0.058 1.00 0.41 C ATOM 491 O ARG C 37 -1.890 11.168 -0.763 1.00 0.51 O ATOM 492 CB ARG C 37 -1.201 11.696 2.178 1.00 0.61 C ATOM 493 CG ARG C 37 -1.462 11.796 3.674 1.00 0.70 C ATOM 494 CD ARG C 37 -0.896 13.080 4.258 1.00 1.05 C ATOM 495 NE ARG C 37 0.545 13.191 4.042 1.00 1.72 N ATOM 496 CZ ARG C 37 1.285 14.227 4.435 1.00 2.32 C ATOM 497 NH1 ARG C 37 0.726 15.248 5.074 1.00 2.37 N ATOM 498 NH2 ARG C 37 2.589 14.242 4.184 1.00 3.33 N ATOM 0 H ARG C 37 -0.677 9.428 2.967 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.900 10.510 1.573 1.00 0.44 H new ATOM 0 HB2 ARG C 37 -0.125 11.693 2.005 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -1.601 12.584 1.688 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -2.535 11.754 3.860 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -1.017 10.939 4.179 1.00 0.70 H new ATOM 0 HD2 ARG C 37 -1.397 13.936 3.806 1.00 1.05 H new ATOM 0 HD3 ARG C 37 -1.106 13.116 5.327 1.00 1.05 H new ATOM 0 HE ARG C 37 1.015 12.425 3.559 1.00 1.72 H new ATOM 0 HH11 ARG C 37 -0.276 15.242 5.267 1.00 2.37 H new ATOM 0 HH12 ARG C 37 1.298 16.038 5.372 1.00 2.37 H new ATOM 0 HH21 ARG C 37 3.022 13.461 3.691 1.00 3.33 H new ATOM 0 HH22 ARG C 37 3.157 15.034 4.484 1.00 3.33 H new ATOM 512 N CYS C 38 -0.536 9.447 -0.277 1.00 0.37 N ATOM 513 CA CYS C 38 -0.090 9.275 -1.653 1.00 0.36 C ATOM 514 C CYS C 38 -1.121 8.491 -2.458 1.00 0.36 C ATOM 515 O CYS C 38 -1.143 8.549 -3.686 1.00 0.42 O ATOM 516 CB CYS C 38 1.263 8.577 -1.677 1.00 0.34 C ATOM 517 SG CYS C 38 2.501 9.408 -0.660 1.00 0.54 S ATOM 0 H CYS C 38 -0.120 8.793 0.386 1.00 0.37 H new ATOM 0 HA CYS C 38 0.018 10.257 -2.114 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.143 7.551 -1.328 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.621 8.524 -2.705 1.00 0.34 H new ATOM 0 HG CYS C 38 3.614 9.507 -1.325 1.00 0.54 H new ATOM 522 N HIS C 39 -1.958 7.739 -1.757 1.00 0.35 N ATOM 523 CA HIS C 39 -3.037 7.001 -2.398 1.00 0.39 C ATOM 524 C HIS C 39 -4.374 7.672 -2.130 1.00 0.46 C ATOM 525 O HIS C 39 -5.200 7.819 -3.029 1.00 0.61 O ATOM 526 CB HIS C 39 -3.086 5.552 -1.906 1.00 0.43 C ATOM 527 CG HIS C 39 -2.067 4.655 -2.536 1.00 0.44 C ATOM 528 ND1 HIS C 39 -1.957 3.319 -2.225 1.00 0.55 N ATOM 529 CD2 HIS C 39 -1.123 4.897 -3.477 1.00 0.53 C ATOM 530 CE1 HIS C 39 -0.995 2.779 -2.947 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.472 3.713 -3.718 1.00 0.56 N ATOM 0 H HIS C 39 -1.911 7.624 -0.745 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.842 6.999 -3.470 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.944 5.542 -0.825 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -4.079 5.148 -2.100 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -0.920 5.846 -3.950 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -0.687 1.745 -2.913 1.00 0.59 H new ATOM 0 HE2 HIS C 39 0.290 3.578 -4.383 1.00 0.56 H new ATOM 540 N PHE C 40 -4.576 8.079 -0.889 1.00 0.41 N ATOM 541 CA PHE C 40 -5.834 8.671 -0.474 1.00 0.49 C ATOM 542 C PHE C 40 -5.651 10.153 -0.180 1.00 0.54 C ATOM 543 O PHE C 40 -4.636 10.560 0.386 1.00 0.72 O ATOM 544 CB PHE C 40 -6.366 7.953 0.770 1.00 0.51 C ATOM 545 CG PHE C 40 -6.654 6.492 0.552 1.00 0.56 C ATOM 546 CD1 PHE C 40 -5.664 5.540 0.736 1.00 0.55 C ATOM 547 CD2 PHE C 40 -7.916 6.073 0.164 1.00 0.71 C ATOM 548 CE1 PHE C 40 -5.926 4.197 0.538 1.00 0.66 C ATOM 549 CE2 PHE C 40 -8.186 4.731 -0.034 1.00 0.80 C ATOM 550 CZ PHE C 40 -7.190 3.794 0.151 1.00 0.77 C ATOM 0 H PHE C 40 -3.879 8.009 -0.147 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.555 8.562 -1.284 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.638 8.054 1.575 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.279 8.448 1.101 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -4.675 5.851 1.038 1.00 0.55 H new ATOM 0 HD2 PHE C 40 -8.698 6.803 0.014 1.00 0.71 H new ATOM 0 HE1 PHE C 40 -5.145 3.465 0.685 1.00 0.66 H new ATOM 0 HE2 PHE C 40 -9.175 4.417 -0.333 1.00 0.80 H new ATOM 0 HZ PHE C 40 -7.398 2.746 -0.007 1.00 0.77 H new ATOM 560 N PRO C 41 -6.627 10.979 -0.580 1.00 0.89 N ATOM 561 CA PRO C 41 -6.607 12.416 -0.309 1.00 1.04 C ATOM 562 C PRO C 41 -6.680 12.695 1.184 1.00 1.30 C ATOM 563 O PRO C 41 -7.147 11.863 1.963 1.00 1.93 O ATOM 564 CB PRO C 41 -7.863 12.938 -1.015 1.00 1.81 C ATOM 565 CG PRO C 41 -8.748 11.750 -1.147 1.00 2.12 C ATOM 566 CD PRO C 41 -7.832 10.577 -1.322 1.00 1.43 C ATOM 0 HA PRO C 41 -5.691 12.893 -0.658 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -8.343 13.726 -0.435 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -7.621 13.361 -1.990 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -9.374 11.629 -0.263 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -9.418 11.854 -2.001 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -8.267 9.663 -0.919 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -7.614 10.390 -2.373 1.00 1.43 H new ATOM 574 N ALA C 42 -6.235 13.884 1.566 1.00 1.64 N ATOM 575 CA ALA C 42 -6.111 14.261 2.972 1.00 2.34 C ATOM 576 C ALA C 42 -7.461 14.297 3.683 1.00 1.92 C ATOM 577 O ALA C 42 -7.517 14.366 4.912 1.00 2.41 O ATOM 578 CB ALA C 42 -5.415 15.606 3.094 1.00 3.30 C ATOM 0 H ALA C 42 -5.950 14.615 0.914 1.00 1.64 H new ATOM 0 HA ALA C 42 -5.509 13.495 3.462 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -5.328 15.877 4.146 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -4.420 15.542 2.652 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -5.996 16.365 2.571 1.00 3.30 H new ATOM 584 N GLY C 43 -8.542 14.265 2.912 1.00 1.37 N ATOM 585 CA GLY C 43 -9.865 14.193 3.497 1.00 1.46 C ATOM 586 C GLY C 43 -10.153 12.813 4.054 1.00 1.21 C ATOM 587 O GLY C 43 -10.860 12.668 5.051 1.00 1.41 O ATOM 0 H GLY C 43 -8.524 14.288 1.892 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -9.953 14.933 4.293 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -10.611 14.445 2.743 1.00 1.46 H new ATOM 591 N THR C 44 -9.578 11.802 3.421 1.00 0.90 N ATOM 592 CA THR C 44 -9.751 10.426 3.848 1.00 0.76 C ATOM 593 C THR C 44 -8.933 10.156 5.108 1.00 0.65 C ATOM 594 O THR C 44 -7.746 10.483 5.168 1.00 0.73 O ATOM 595 CB THR C 44 -9.318 9.460 2.730 1.00 0.83 C ATOM 596 OG1 THR C 44 -10.017 9.781 1.521 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.595 8.014 3.109 1.00 0.99 C ATOM 0 H THR C 44 -8.982 11.913 2.601 1.00 0.90 H new ATOM 0 HA THR C 44 -10.806 10.264 4.068 1.00 0.76 H new ATOM 0 HB THR C 44 -8.244 9.573 2.581 1.00 0.83 H new ATOM 0 HG1 THR C 44 -9.739 9.167 0.810 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.278 7.358 2.298 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.044 7.763 4.015 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.662 7.882 3.286 1.00 0.99 H new ATOM 605 N SER C 45 -9.563 9.559 6.106 1.00 0.67 N ATOM 606 CA SER C 45 -8.917 9.347 7.389 1.00 0.69 C ATOM 607 C SER C 45 -8.164 8.019 7.415 1.00 0.61 C ATOM 608 O SER C 45 -8.667 6.994 6.952 1.00 0.66 O ATOM 609 CB SER C 45 -9.960 9.399 8.508 1.00 0.91 C ATOM 610 OG SER C 45 -11.107 8.632 8.179 1.00 1.60 O ATOM 0 H SER C 45 -10.521 9.213 6.052 1.00 0.67 H new ATOM 0 HA SER C 45 -8.188 10.142 7.545 1.00 0.69 H new ATOM 0 HB2 SER C 45 -9.523 9.025 9.434 1.00 0.91 H new ATOM 0 HB3 SER C 45 -10.251 10.434 8.689 1.00 0.91 H new ATOM 0 HG SER C 45 -11.755 8.682 8.912 1.00 1.60 H new ATOM 616 N ARG C 46 -6.942 8.061 7.932 1.00 0.66 N ATOM 617 CA ARG C 46 -6.111 6.873 8.062 1.00 0.70 C ATOM 618 C ARG C 46 -6.610 6.008 9.216 1.00 0.82 C ATOM 619 O ARG C 46 -6.507 6.399 10.380 1.00 0.97 O ATOM 620 CB ARG C 46 -4.653 7.285 8.285 1.00 0.86 C ATOM 621 CG ARG C 46 -3.699 6.117 8.462 1.00 1.10 C ATOM 622 CD ARG C 46 -2.266 6.594 8.631 1.00 1.09 C ATOM 623 NE ARG C 46 -2.104 7.459 9.799 1.00 1.43 N ATOM 624 CZ ARG C 46 -1.043 8.236 10.006 1.00 1.76 C ATOM 625 NH1 ARG C 46 -0.060 8.277 9.114 1.00 1.65 N ATOM 626 NH2 ARG C 46 -0.967 8.980 11.102 1.00 2.68 N ATOM 0 H ARG C 46 -6.502 8.916 8.271 1.00 0.66 H new ATOM 0 HA ARG C 46 -6.172 6.288 7.145 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -4.322 7.885 7.437 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -4.598 7.922 9.167 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -3.995 5.532 9.333 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -3.765 5.457 7.597 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -1.607 5.731 8.726 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -1.957 7.134 7.736 1.00 1.09 H new ATOM 0 HE ARG C 46 -2.848 7.467 10.497 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -0.116 7.712 8.267 1.00 1.65 H new ATOM 0 HH12 ARG C 46 0.751 8.874 9.276 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -1.722 8.957 11.787 1.00 2.68 H new ATOM 0 HH22 ARG C 46 -0.153 9.575 11.259 1.00 2.68 H new ATOM 640 N PRO C 47 -7.157 4.825 8.907 1.00 0.82 N ATOM 641 CA PRO C 47 -7.786 3.961 9.906 1.00 1.01 C ATOM 642 C PRO C 47 -6.778 3.318 10.852 1.00 1.13 C ATOM 643 O PRO C 47 -5.729 2.830 10.429 1.00 1.14 O ATOM 644 CB PRO C 47 -8.489 2.895 9.063 1.00 1.02 C ATOM 645 CG PRO C 47 -7.707 2.833 7.799 1.00 0.83 C ATOM 646 CD PRO C 47 -7.188 4.225 7.560 1.00 0.70 C ATOM 0 HA PRO C 47 -8.457 4.521 10.557 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -8.497 1.931 9.571 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -9.528 3.163 8.872 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -6.887 2.120 7.883 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -8.332 2.503 6.970 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.197 4.210 7.106 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -7.838 4.785 6.888 1.00 0.70 H new ATOM 654 N GLY C 48 -7.108 3.317 12.135 1.00 1.31 N ATOM 655 CA GLY C 48 -6.264 2.674 13.119 1.00 1.49 C ATOM 656 C GLY C 48 -6.678 1.239 13.357 1.00 1.61 C ATOM 657 O GLY C 48 -6.080 0.533 14.170 1.00 1.90 O ATOM 0 H GLY C 48 -7.949 3.752 12.513 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -5.227 2.703 12.784 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -6.312 3.227 14.057 1.00 1.49 H new ATOM 661 N THR C 49 -7.712 0.812 12.647 1.00 1.53 N ATOM 662 CA THR C 49 -8.197 -0.554 12.734 1.00 1.70 C ATOM 663 C THR C 49 -8.185 -1.231 11.365 1.00 1.25 C ATOM 664 O THR C 49 -9.206 -1.276 10.673 1.00 1.89 O ATOM 665 CB THR C 49 -9.620 -0.598 13.318 1.00 2.25 C ATOM 666 OG1 THR C 49 -10.378 0.523 12.842 1.00 2.72 O ATOM 667 CG2 THR C 49 -9.588 -0.592 14.837 1.00 2.75 C ATOM 0 H THR C 49 -8.235 1.400 11.998 1.00 1.53 H new ATOM 0 HA THR C 49 -7.524 -1.095 13.400 1.00 1.70 H new ATOM 0 HB THR C 49 -10.094 -1.523 12.990 1.00 2.25 H new ATOM 0 HG1 THR C 49 -11.283 0.488 13.216 1.00 2.72 H new ATOM 0 HG21 THR C 49 -10.607 -0.624 15.223 1.00 2.75 H new ATOM 0 HG22 THR C 49 -9.038 -1.463 15.193 1.00 2.75 H new ATOM 0 HG23 THR C 49 -9.096 0.315 15.187 1.00 2.75 H new ATOM 675 N GLY C 50 -7.029 -1.748 10.976 1.00 0.82 N ATOM 676 CA GLY C 50 -6.912 -2.433 9.705 1.00 0.74 C ATOM 677 C GLY C 50 -6.511 -1.501 8.583 1.00 0.57 C ATOM 678 O GLY C 50 -7.367 -0.929 7.904 1.00 0.60 O ATOM 0 H GLY C 50 -6.167 -1.705 11.520 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -6.175 -3.231 9.792 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -7.864 -2.904 9.460 1.00 0.74 H new ATOM 682 N LEU C 51 -5.210 -1.342 8.390 1.00 0.50 N ATOM 683 CA LEU C 51 -4.700 -0.493 7.325 1.00 0.41 C ATOM 684 C LEU C 51 -4.799 -1.244 6.002 1.00 0.32 C ATOM 685 O LEU C 51 -4.248 -2.336 5.849 1.00 0.33 O ATOM 686 CB LEU C 51 -3.243 -0.101 7.624 1.00 0.50 C ATOM 687 CG LEU C 51 -2.749 1.219 7.009 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.697 1.143 5.491 1.00 0.87 C ATOM 689 CD2 LEU C 51 -3.627 2.379 7.454 1.00 0.86 C ATOM 0 H LEU C 51 -4.489 -1.789 8.957 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.291 0.420 7.260 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -3.121 -0.041 8.705 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.595 -0.904 7.274 1.00 0.50 H new ATOM 0 HG LEU C 51 -1.734 1.390 7.368 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.344 2.093 5.091 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -2.016 0.347 5.190 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.694 0.934 5.103 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -3.261 3.304 7.008 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -4.653 2.203 7.133 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -3.596 2.463 8.540 1.00 0.86 H new ATOM 701 N ARG C 52 -5.498 -0.662 5.043 1.00 0.32 N ATOM 702 CA ARG C 52 -5.721 -1.330 3.776 1.00 0.33 C ATOM 703 C ARG C 52 -5.456 -0.381 2.611 1.00 0.32 C ATOM 704 O ARG C 52 -5.847 0.785 2.637 1.00 0.42 O ATOM 705 CB ARG C 52 -7.146 -1.894 3.721 1.00 0.48 C ATOM 706 CG ARG C 52 -8.220 -0.839 3.643 1.00 0.66 C ATOM 707 CD ARG C 52 -9.605 -1.441 3.785 1.00 0.79 C ATOM 708 NE ARG C 52 -10.659 -0.441 3.630 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.951 -0.737 3.525 1.00 1.77 C ATOM 710 NH1 ARG C 52 -12.352 -2.000 3.594 1.00 1.77 N ATOM 711 NH2 ARG C 52 -12.843 0.231 3.353 1.00 2.65 N ATOM 0 H ARG C 52 -5.917 0.265 5.118 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.021 -2.161 3.689 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -7.233 -2.551 2.855 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.317 -2.508 4.605 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -8.062 -0.099 4.428 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -8.147 -0.314 2.691 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.737 -2.225 3.039 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -9.696 -1.914 4.763 1.00 0.79 H new ATOM 0 HE ARG C 52 -10.388 0.542 3.601 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.669 -2.745 3.728 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -13.344 -2.225 3.513 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -12.537 1.203 3.301 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -13.834 0.003 3.273 1.00 2.65 H new ATOM 725 N CYS C 53 -4.750 -0.892 1.614 1.00 0.33 N ATOM 726 CA CYS C 53 -4.436 -0.137 0.413 1.00 0.41 C ATOM 727 C CYS C 53 -5.680 0.012 -0.462 1.00 0.45 C ATOM 728 O CYS C 53 -6.701 -0.603 -0.164 1.00 0.47 O ATOM 729 CB CYS C 53 -3.317 -0.841 -0.358 1.00 0.47 C ATOM 730 SG CYS C 53 -3.811 -2.408 -1.115 1.00 0.49 S ATOM 0 H CYS C 53 -4.379 -1.842 1.616 1.00 0.33 H new ATOM 0 HA CYS C 53 -4.098 0.860 0.695 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -2.952 -0.173 -1.138 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.484 -1.025 0.320 1.00 0.47 H new ATOM 0 HG CYS C 53 -3.053 -3.364 -0.667 1.00 0.49 H new ATOM 735 N ARG C 54 -5.602 0.786 -1.545 1.00 0.58 N ATOM 736 CA ARG C 54 -6.794 1.059 -2.357 1.00 0.68 C ATOM 737 C ARG C 54 -7.349 -0.220 -2.981 1.00 0.64 C ATOM 738 O ARG C 54 -8.561 -0.364 -3.155 1.00 0.68 O ATOM 739 CB ARG C 54 -6.514 2.105 -3.442 1.00 0.87 C ATOM 740 CG ARG C 54 -5.381 1.745 -4.384 1.00 1.28 C ATOM 741 CD ARG C 54 -5.350 2.668 -5.589 1.00 1.82 C ATOM 742 NE ARG C 54 -5.367 4.080 -5.207 1.00 2.43 N ATOM 743 CZ ARG C 54 -4.557 5.002 -5.725 1.00 3.20 C ATOM 744 NH1 ARG C 54 -3.607 4.654 -6.584 1.00 3.47 N ATOM 745 NH2 ARG C 54 -4.683 6.273 -5.367 1.00 4.09 N ATOM 0 H ARG C 54 -4.745 1.228 -1.878 1.00 0.58 H new ATOM 0 HA ARG C 54 -7.548 1.466 -1.684 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -7.422 2.256 -4.026 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -6.282 3.056 -2.962 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -4.431 1.805 -3.853 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -5.496 0.713 -4.717 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -4.455 2.464 -6.177 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -6.207 2.456 -6.228 1.00 1.82 H new ATOM 0 HE ARG C 54 -6.040 4.377 -4.501 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -3.494 3.676 -6.851 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -2.990 5.365 -6.977 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -5.400 6.545 -4.695 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -4.062 6.979 -5.764 1.00 4.09 H new ATOM 759 N SER C 55 -6.468 -1.155 -3.301 1.00 0.62 N ATOM 760 CA SER C 55 -6.894 -2.443 -3.818 1.00 0.65 C ATOM 761 C SER C 55 -7.741 -3.169 -2.770 1.00 0.60 C ATOM 762 O SER C 55 -8.779 -3.755 -3.084 1.00 0.68 O ATOM 763 CB SER C 55 -5.671 -3.280 -4.207 1.00 0.72 C ATOM 764 OG SER C 55 -6.048 -4.542 -4.733 1.00 1.54 O ATOM 0 H SER C 55 -5.458 -1.046 -3.212 1.00 0.62 H new ATOM 0 HA SER C 55 -7.503 -2.292 -4.709 1.00 0.65 H new ATOM 0 HB2 SER C 55 -5.079 -2.739 -4.946 1.00 0.72 H new ATOM 0 HB3 SER C 55 -5.035 -3.424 -3.333 1.00 0.72 H new ATOM 0 HG SER C 55 -5.245 -5.050 -4.972 1.00 1.54 H new ATOM 770 N CYS C 56 -7.289 -3.111 -1.525 1.00 0.52 N ATOM 771 CA CYS C 56 -7.990 -3.736 -0.411 1.00 0.54 C ATOM 772 C CYS C 56 -9.250 -2.968 0.005 1.00 0.61 C ATOM 773 O CYS C 56 -10.213 -3.567 0.481 1.00 0.72 O ATOM 774 CB CYS C 56 -7.047 -3.886 0.779 1.00 0.50 C ATOM 775 SG CYS C 56 -5.777 -5.157 0.550 1.00 0.65 S ATOM 0 H CYS C 56 -6.429 -2.631 -1.259 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.318 -4.719 -0.750 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.560 -2.929 0.968 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.632 -4.126 1.666 1.00 0.50 H new ATOM 0 HG CYS C 56 -4.684 -4.791 1.150 1.00 0.65 H new ATOM 780 N SER C 57 -9.249 -1.649 -0.177 1.00 0.62 N ATOM 781 CA SER C 57 -10.360 -0.824 0.293 1.00 0.74 C ATOM 782 C SER C 57 -11.580 -0.976 -0.610 1.00 0.89 C ATOM 783 O SER C 57 -12.694 -0.589 -0.246 1.00 1.13 O ATOM 784 CB SER C 57 -9.934 0.644 0.377 1.00 0.78 C ATOM 785 OG SER C 57 -9.318 1.071 -0.823 1.00 1.25 O ATOM 0 H SER C 57 -8.501 -1.133 -0.641 1.00 0.62 H new ATOM 0 HA SER C 57 -10.637 -1.166 1.290 1.00 0.74 H new ATOM 0 HB2 SER C 57 -10.805 1.266 0.582 1.00 0.78 H new ATOM 0 HB3 SER C 57 -9.244 0.777 1.210 1.00 0.78 H new ATOM 0 HG SER C 57 -9.485 2.028 -0.954 1.00 1.25 H new ATOM 791 N GLY C 58 -11.362 -1.554 -1.777 1.00 0.86 N ATOM 792 CA GLY C 58 -12.450 -1.871 -2.672 1.00 1.06 C ATOM 793 C GLY C 58 -12.360 -3.310 -3.121 1.00 1.50 C ATOM 794 O GLY C 58 -11.721 -4.126 -2.457 1.00 2.19 O ATOM 0 H GLY C 58 -10.438 -1.812 -2.124 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -13.403 -1.698 -2.172 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -12.421 -1.210 -3.539 1.00 1.06 H new