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 15 CYS SG : rot -131:sc= 0.0281 USER MOD Set 1.2: C 18 CYS SG : rot 145:sc= 1.08 USER MOD Set 1.3: C 35 HIS : no HD1:sc= 0.202 K(o=-2.9,f=-6.6!) USER MOD Set 1.4: C 38 CYS SG : rot -142:sc= -4.23! USER MOD Set 2.1: C 27 CYS SG : rot 153:sc= 2.02 USER MOD Set 2.2: C 30 CYS SG : rot -54:sc= 0.682 USER MOD Set 2.3: C 53 CYS SG : rot -134:sc= 1 USER MOD Set 2.4: C 56 CYS SG : rot 144:sc= -0.153 USER MOD Set 3.1: C 28 THR OG1 : rot -78:sc= 1.23 USER MOD Set 3.2: C 29 HIS : no HD1:sc= 0 X(o=1.2,f=1.2) USER MOD Single : C 22 THR OG1 : rot 180:sc= 0 USER MOD Single : C 39 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : C 44 THR OG1 : rot 180:sc= 0 USER MOD Single : C 45 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0.0292 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot -27:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 167 N ARG C 14 8.380 -0.016 -2.058 1.00 1.06 N ATOM 168 CA ARG C 14 8.459 1.408 -1.770 1.00 0.77 C ATOM 169 C ARG C 14 7.169 2.089 -2.201 1.00 0.65 C ATOM 170 O ARG C 14 6.386 1.515 -2.955 1.00 0.73 O ATOM 171 CB ARG C 14 9.630 2.043 -2.521 1.00 0.75 C ATOM 172 CG ARG C 14 11.002 1.547 -2.095 1.00 1.01 C ATOM 173 CD ARG C 14 12.085 2.198 -2.933 1.00 1.12 C ATOM 174 NE ARG C 14 13.431 1.873 -2.471 1.00 1.74 N ATOM 175 CZ ARG C 14 14.472 2.699 -2.589 1.00 2.20 C ATOM 176 NH1 ARG C 14 14.310 3.909 -3.112 1.00 2.19 N ATOM 177 NH2 ARG C 14 15.670 2.318 -2.171 1.00 3.18 N ATOM 0 HA ARG C 14 8.610 1.536 -0.698 1.00 0.77 H new ATOM 0 HB2 ARG C 14 9.505 1.854 -3.587 1.00 0.75 H new ATOM 0 HB3 ARG C 14 9.590 3.123 -2.382 1.00 0.75 H new ATOM 0 HG2 ARG C 14 11.165 1.771 -1.041 1.00 1.01 H new ATOM 0 HG3 ARG C 14 11.053 0.463 -2.202 1.00 1.01 H new ATOM 0 HD2 ARG C 14 11.975 1.881 -3.970 1.00 1.12 H new ATOM 0 HD3 ARG C 14 11.951 3.280 -2.915 1.00 1.12 H new ATOM 0 HE ARG C 14 13.584 0.964 -2.034 1.00 1.74 H new ATOM 0 HH11 ARG C 14 13.387 4.210 -3.425 1.00 2.19 H new ATOM 0 HH12 ARG C 14 15.109 4.537 -3.200 1.00 2.19 H new ATOM 0 HH21 ARG C 14 15.796 1.393 -1.759 1.00 3.18 H new ATOM 0 HH22 ARG C 14 16.466 2.949 -2.261 1.00 3.18 H new ATOM 191 N CYS C 15 6.951 3.310 -1.725 1.00 0.53 N ATOM 192 CA CYS C 15 5.806 4.096 -2.156 1.00 0.46 C ATOM 193 C CYS C 15 5.994 4.499 -3.612 1.00 0.42 C ATOM 194 O CYS C 15 6.808 5.369 -3.909 1.00 0.40 O ATOM 195 CB CYS C 15 5.650 5.343 -1.276 1.00 0.46 C ATOM 196 SG CYS C 15 4.331 6.473 -1.796 1.00 0.48 S ATOM 0 H CYS C 15 7.551 3.774 -1.043 1.00 0.53 H new ATOM 0 HA CYS C 15 4.901 3.496 -2.059 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.456 5.026 -0.251 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.595 5.887 -1.269 1.00 0.46 H new ATOM 0 HG CYS C 15 4.791 7.688 -1.836 1.00 0.48 H new ATOM 201 N GLY C 16 5.240 3.867 -4.507 1.00 0.56 N ATOM 202 CA GLY C 16 5.393 4.104 -5.937 1.00 0.65 C ATOM 203 C GLY C 16 5.171 5.551 -6.327 1.00 0.54 C ATOM 204 O GLY C 16 5.640 6.001 -7.372 1.00 0.61 O ATOM 0 H GLY C 16 4.518 3.188 -4.267 1.00 0.56 H new ATOM 0 HA2 GLY C 16 6.394 3.801 -6.244 1.00 0.65 H new ATOM 0 HA3 GLY C 16 4.688 3.475 -6.481 1.00 0.65 H new ATOM 208 N VAL C 17 4.454 6.279 -5.489 1.00 0.52 N ATOM 209 CA VAL C 17 4.197 7.692 -5.722 1.00 0.65 C ATOM 210 C VAL C 17 5.440 8.531 -5.414 1.00 0.66 C ATOM 211 O VAL C 17 5.680 9.567 -6.037 1.00 0.86 O ATOM 212 CB VAL C 17 3.021 8.180 -4.850 1.00 0.78 C ATOM 213 CG1 VAL C 17 2.687 9.635 -5.139 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.798 7.297 -5.058 1.00 0.94 C ATOM 0 H VAL C 17 4.036 5.912 -4.634 1.00 0.52 H new ATOM 0 HA VAL C 17 3.940 7.813 -6.774 1.00 0.65 H new ATOM 0 HB VAL C 17 3.326 8.109 -3.806 1.00 0.78 H new ATOM 0 HG11 VAL C 17 1.855 9.949 -4.509 1.00 1.04 H new ATOM 0 HG12 VAL C 17 3.557 10.257 -4.928 1.00 1.04 H new ATOM 0 HG13 VAL C 17 2.410 9.743 -6.188 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.979 7.657 -4.435 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.499 7.331 -6.106 1.00 0.94 H new ATOM 0 HG23 VAL C 17 2.039 6.270 -4.783 1.00 0.94 H new ATOM 224 N CYS C 18 6.246 8.059 -4.475 1.00 0.55 N ATOM 225 CA CYS C 18 7.394 8.823 -3.995 1.00 0.70 C ATOM 226 C CYS C 18 8.728 8.239 -4.457 1.00 0.68 C ATOM 227 O CYS C 18 9.607 8.963 -4.919 1.00 0.84 O ATOM 228 CB CYS C 18 7.371 8.892 -2.471 1.00 0.82 C ATOM 229 SG CYS C 18 6.001 9.857 -1.804 1.00 0.82 S ATOM 0 H CYS C 18 6.128 7.150 -4.028 1.00 0.55 H new ATOM 0 HA CYS C 18 7.311 9.822 -4.422 1.00 0.70 H new ATOM 0 HB2 CYS C 18 7.317 7.879 -2.072 1.00 0.82 H new ATOM 0 HB3 CYS C 18 8.310 9.323 -2.122 1.00 0.82 H new ATOM 0 HG CYS C 18 5.596 9.323 -0.690 1.00 0.82 H new ATOM 234 N GLY C 19 8.873 6.931 -4.333 1.00 0.60 N ATOM 235 CA GLY C 19 10.146 6.298 -4.603 1.00 0.67 C ATOM 236 C GLY C 19 10.874 5.944 -3.322 1.00 0.68 C ATOM 237 O GLY C 19 11.799 5.137 -3.325 1.00 0.77 O ATOM 0 H GLY C 19 8.129 6.293 -4.049 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.987 5.396 -5.193 1.00 0.67 H new ATOM 0 HA3 GLY C 19 10.765 6.965 -5.202 1.00 0.67 H new ATOM 241 N ASP C 20 10.445 6.557 -2.224 1.00 0.70 N ATOM 242 CA ASP C 20 11.015 6.280 -0.910 1.00 0.70 C ATOM 243 C ASP C 20 10.228 5.188 -0.200 1.00 0.52 C ATOM 244 O ASP C 20 9.024 5.027 -0.424 1.00 0.44 O ATOM 245 CB ASP C 20 11.016 7.538 -0.033 1.00 0.80 C ATOM 246 CG ASP C 20 12.044 8.568 -0.455 1.00 1.30 C ATOM 247 OD1 ASP C 20 13.213 8.461 -0.026 1.00 1.40 O ATOM 248 OD2 ASP C 20 11.696 9.474 -1.244 1.00 2.10 O ATOM 0 H ASP C 20 9.700 7.253 -2.218 1.00 0.70 H new ATOM 0 HA ASP C 20 12.042 5.949 -1.066 1.00 0.70 H new ATOM 0 HB2 ASP C 20 10.025 7.992 -0.062 1.00 0.80 H new ATOM 0 HB3 ASP C 20 11.205 7.250 1.001 1.00 0.80 H new ATOM 253 N GLY C 21 10.916 4.437 0.645 1.00 0.55 N ATOM 254 CA GLY C 21 10.259 3.442 1.471 1.00 0.51 C ATOM 255 C GLY C 21 10.283 3.841 2.932 1.00 0.45 C ATOM 256 O GLY C 21 9.933 3.056 3.810 1.00 0.51 O ATOM 0 H GLY C 21 11.926 4.498 0.775 1.00 0.55 H new ATOM 0 HA2 GLY C 21 9.227 3.316 1.142 1.00 0.51 H new ATOM 0 HA3 GLY C 21 10.753 2.478 1.346 1.00 0.51 H new ATOM 260 N THR C 22 10.710 5.072 3.179 1.00 0.44 N ATOM 261 CA THR C 22 10.789 5.620 4.523 1.00 0.46 C ATOM 262 C THR C 22 9.393 5.917 5.063 1.00 0.39 C ATOM 263 O THR C 22 8.545 6.431 4.328 1.00 0.41 O ATOM 264 CB THR C 22 11.640 6.902 4.527 1.00 0.60 C ATOM 265 OG1 THR C 22 12.857 6.664 3.806 1.00 1.06 O ATOM 266 CG2 THR C 22 11.968 7.340 5.946 1.00 0.90 C ATOM 0 H THR C 22 11.012 5.719 2.450 1.00 0.44 H new ATOM 0 HA THR C 22 11.262 4.880 5.169 1.00 0.46 H new ATOM 0 HB THR C 22 11.068 7.697 4.049 1.00 0.60 H new ATOM 0 HG1 THR C 22 13.401 7.479 3.805 1.00 1.06 H new ATOM 0 HG21 THR C 22 12.570 8.248 5.916 1.00 0.90 H new ATOM 0 HG22 THR C 22 11.043 7.535 6.489 1.00 0.90 H new ATOM 0 HG23 THR C 22 12.526 6.551 6.450 1.00 0.90 H new ATOM 274 N ASP C 23 9.165 5.556 6.338 1.00 0.41 N ATOM 275 CA ASP C 23 7.861 5.704 7.008 1.00 0.45 C ATOM 276 C ASP C 23 6.724 5.255 6.099 1.00 0.38 C ATOM 277 O ASP C 23 5.695 5.920 5.964 1.00 0.42 O ATOM 278 CB ASP C 23 7.627 7.134 7.548 1.00 0.59 C ATOM 279 CG ASP C 23 7.639 8.232 6.496 1.00 1.39 C ATOM 280 OD1 ASP C 23 8.730 8.740 6.160 1.00 2.23 O ATOM 281 OD2 ASP C 23 6.556 8.565 5.964 1.00 1.75 O ATOM 0 H ASP C 23 9.885 5.151 6.936 1.00 0.41 H new ATOM 0 HA ASP C 23 7.877 5.048 7.878 1.00 0.45 H new ATOM 0 HB2 ASP C 23 6.667 7.158 8.064 1.00 0.59 H new ATOM 0 HB3 ASP C 23 8.394 7.355 8.290 1.00 0.59 H new ATOM 286 N VAL C 24 6.921 4.092 5.498 1.00 0.33 N ATOM 287 CA VAL C 24 5.970 3.552 4.555 1.00 0.31 C ATOM 288 C VAL C 24 4.941 2.696 5.289 1.00 0.32 C ATOM 289 O VAL C 24 5.271 1.986 6.242 1.00 0.39 O ATOM 290 CB VAL C 24 6.689 2.734 3.453 1.00 0.36 C ATOM 291 CG1 VAL C 24 7.020 1.319 3.912 1.00 1.14 C ATOM 292 CG2 VAL C 24 5.873 2.722 2.177 1.00 1.16 C ATOM 0 H VAL C 24 7.740 3.504 5.652 1.00 0.33 H new ATOM 0 HA VAL C 24 5.452 4.378 4.067 1.00 0.31 H new ATOM 0 HB VAL C 24 7.639 3.228 3.247 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.523 0.784 3.107 1.00 1.14 H new ATOM 0 HG12 VAL C 24 7.674 1.363 4.783 1.00 1.14 H new ATOM 0 HG13 VAL C 24 6.100 0.797 4.175 1.00 1.14 H new ATOM 0 HG21 VAL C 24 6.396 2.142 1.416 1.00 1.16 H new ATOM 0 HG22 VAL C 24 4.900 2.271 2.372 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.735 3.744 1.824 1.00 1.16 H new ATOM 302 N LEU C 25 3.692 2.793 4.876 1.00 0.29 N ATOM 303 CA LEU C 25 2.626 2.054 5.523 1.00 0.30 C ATOM 304 C LEU C 25 2.426 0.711 4.844 1.00 0.30 C ATOM 305 O LEU C 25 2.584 0.586 3.627 1.00 0.34 O ATOM 306 CB LEU C 25 1.326 2.860 5.509 1.00 0.31 C ATOM 307 CG LEU C 25 1.367 4.165 6.306 1.00 0.37 C ATOM 308 CD1 LEU C 25 0.047 4.901 6.180 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.686 3.892 7.769 1.00 0.48 C ATOM 0 H LEU C 25 3.391 3.376 4.095 1.00 0.29 H new ATOM 0 HA LEU C 25 2.909 1.879 6.561 1.00 0.30 H new ATOM 0 HB2 LEU C 25 1.070 3.091 4.475 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.524 2.236 5.904 1.00 0.31 H new ATOM 0 HG LEU C 25 2.157 4.794 5.896 1.00 0.37 H new ATOM 0 HD11 LEU C 25 0.091 5.828 6.752 1.00 0.39 H new ATOM 0 HD12 LEU C 25 -0.143 5.131 5.132 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -0.757 4.274 6.565 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.710 4.833 8.318 1.00 0.48 H new ATOM 0 HD22 LEU C 25 0.919 3.244 8.194 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.657 3.403 7.844 1.00 0.48 H new ATOM 321 N ARG C 26 2.096 -0.288 5.642 1.00 0.31 N ATOM 322 CA ARG C 26 1.915 -1.642 5.153 1.00 0.33 C ATOM 323 C ARG C 26 0.438 -2.007 5.199 1.00 0.29 C ATOM 324 O ARG C 26 -0.303 -1.510 6.046 1.00 0.35 O ATOM 325 CB ARG C 26 2.728 -2.615 6.010 1.00 0.42 C ATOM 326 CG ARG C 26 4.213 -2.279 6.080 1.00 0.98 C ATOM 327 CD ARG C 26 4.887 -2.391 4.720 1.00 0.95 C ATOM 328 NE ARG C 26 4.784 -3.742 4.170 1.00 1.64 N ATOM 329 CZ ARG C 26 5.608 -4.249 3.255 1.00 2.21 C ATOM 330 NH1 ARG C 26 6.637 -3.538 2.803 1.00 2.24 N ATOM 331 NH2 ARG C 26 5.416 -5.483 2.809 1.00 3.18 N ATOM 0 H ARG C 26 1.946 -0.184 6.646 1.00 0.31 H new ATOM 0 HA ARG C 26 2.264 -1.706 4.123 1.00 0.33 H new ATOM 0 HB2 ARG C 26 2.319 -2.624 7.020 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.611 -3.622 5.610 1.00 0.42 H new ATOM 0 HG2 ARG C 26 4.338 -1.267 6.464 1.00 0.98 H new ATOM 0 HG3 ARG C 26 4.704 -2.950 6.784 1.00 0.98 H new ATOM 0 HD2 ARG C 26 4.431 -1.682 4.029 1.00 0.95 H new ATOM 0 HD3 ARG C 26 5.938 -2.115 4.812 1.00 0.95 H new ATOM 0 HE ARG C 26 4.029 -4.337 4.511 1.00 1.64 H new ATOM 0 HH11 ARG C 26 6.801 -2.596 3.157 1.00 2.24 H new ATOM 0 HH12 ARG C 26 7.263 -3.935 2.102 1.00 2.24 H new ATOM 0 HH21 ARG C 26 4.640 -6.040 3.167 1.00 3.18 H new ATOM 0 HH22 ARG C 26 6.045 -5.876 2.108 1.00 3.18 H new ATOM 345 N CYS C 27 0.007 -2.864 4.287 1.00 0.29 N ATOM 346 CA CYS C 27 -1.391 -3.251 4.228 1.00 0.24 C ATOM 347 C CYS C 27 -1.677 -4.377 5.219 1.00 0.24 C ATOM 348 O CYS C 27 -0.903 -5.325 5.342 1.00 0.30 O ATOM 349 CB CYS C 27 -1.786 -3.670 2.808 1.00 0.29 C ATOM 350 SG CYS C 27 -3.576 -3.712 2.553 1.00 0.37 S ATOM 0 H CYS C 27 0.601 -3.301 3.583 1.00 0.29 H new ATOM 0 HA CYS C 27 -1.993 -2.385 4.504 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.339 -2.978 2.094 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.372 -4.656 2.598 1.00 0.29 H new ATOM 0 HG CYS C 27 -3.841 -3.498 1.298 1.00 0.37 H new ATOM 355 N THR C 28 -2.801 -4.266 5.913 1.00 0.25 N ATOM 356 CA THR C 28 -3.178 -5.230 6.940 1.00 0.31 C ATOM 357 C THR C 28 -3.909 -6.436 6.351 1.00 0.33 C ATOM 358 O THR C 28 -4.259 -7.373 7.069 1.00 0.44 O ATOM 359 CB THR C 28 -4.077 -4.567 7.998 1.00 0.39 C ATOM 360 OG1 THR C 28 -5.173 -3.904 7.353 1.00 0.75 O ATOM 361 CG2 THR C 28 -3.291 -3.568 8.829 1.00 0.72 C ATOM 0 H THR C 28 -3.474 -3.511 5.782 1.00 0.25 H new ATOM 0 HA THR C 28 -2.254 -5.578 7.402 1.00 0.31 H new ATOM 0 HB THR C 28 -4.457 -5.343 8.662 1.00 0.39 H new ATOM 0 HG1 THR C 28 -4.867 -3.050 6.984 1.00 0.75 H new ATOM 0 HG21 THR C 28 -3.949 -3.113 9.569 1.00 0.72 H new ATOM 0 HG22 THR C 28 -2.473 -4.080 9.336 1.00 0.72 H new ATOM 0 HG23 THR C 28 -2.886 -2.793 8.179 1.00 0.72 H new ATOM 369 N HIS C 29 -4.156 -6.406 5.048 1.00 0.31 N ATOM 370 CA HIS C 29 -4.864 -7.500 4.392 1.00 0.36 C ATOM 371 C HIS C 29 -4.036 -8.111 3.268 1.00 0.34 C ATOM 372 O HIS C 29 -4.346 -9.197 2.782 1.00 0.40 O ATOM 373 CB HIS C 29 -6.215 -7.028 3.851 1.00 0.41 C ATOM 374 CG HIS C 29 -7.271 -6.875 4.905 1.00 0.68 C ATOM 375 ND1 HIS C 29 -8.269 -7.803 5.106 1.00 0.91 N ATOM 376 CD2 HIS C 29 -7.486 -5.893 5.813 1.00 1.16 C ATOM 377 CE1 HIS C 29 -9.052 -7.401 6.089 1.00 1.23 C ATOM 378 NE2 HIS C 29 -8.597 -6.245 6.534 1.00 1.43 N ATOM 0 H HIS C 29 -3.880 -5.644 4.428 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.035 -8.271 5.144 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -6.079 -6.072 3.345 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.564 -7.738 3.101 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -6.893 -5.000 5.944 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -9.917 -7.928 6.465 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -9.007 -5.701 7.293 1.00 1.43 H new ATOM 387 N CYS C 30 -2.996 -7.406 2.842 1.00 0.29 N ATOM 388 CA CYS C 30 -2.104 -7.924 1.816 1.00 0.33 C ATOM 389 C CYS C 30 -0.714 -7.327 2.000 1.00 0.31 C ATOM 390 O CYS C 30 -0.431 -6.710 3.028 1.00 0.31 O ATOM 391 CB CYS C 30 -2.644 -7.609 0.416 1.00 0.42 C ATOM 392 SG CYS C 30 -2.314 -5.927 -0.149 1.00 0.79 S ATOM 0 H CYS C 30 -2.751 -6.479 3.190 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.044 -9.008 1.915 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.207 -8.310 -0.295 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.721 -7.777 0.409 1.00 0.42 H new ATOM 0 HG CYS C 30 -2.749 -5.079 0.735 1.00 0.79 H new ATOM 397 N ALA C 31 0.138 -7.496 1.004 1.00 0.34 N ATOM 398 CA ALA C 31 1.486 -6.956 1.036 1.00 0.37 C ATOM 399 C ALA C 31 1.584 -5.729 0.138 1.00 0.36 C ATOM 400 O ALA C 31 1.431 -5.828 -1.082 1.00 0.42 O ATOM 401 CB ALA C 31 2.494 -8.013 0.606 1.00 0.47 C ATOM 0 H ALA C 31 -0.084 -8.010 0.152 1.00 0.34 H new ATOM 0 HA ALA C 31 1.717 -6.658 2.059 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.499 -7.591 0.636 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.438 -8.866 1.283 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.268 -8.340 -0.409 1.00 0.47 H new ATOM 407 N ALA C 32 1.835 -4.576 0.743 1.00 0.32 N ATOM 408 CA ALA C 32 1.941 -3.326 0.004 1.00 0.35 C ATOM 409 C ALA C 32 2.696 -2.288 0.818 1.00 0.33 C ATOM 410 O ALA C 32 2.597 -2.260 2.045 1.00 0.40 O ATOM 411 CB ALA C 32 0.558 -2.802 -0.365 1.00 0.37 C ATOM 0 H ALA C 32 1.970 -4.481 1.750 1.00 0.32 H new ATOM 0 HA ALA C 32 2.495 -3.519 -0.915 1.00 0.35 H new ATOM 0 HB1 ALA C 32 0.658 -1.867 -0.917 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.044 -3.536 -0.986 1.00 0.37 H new ATOM 0 HB3 ALA C 32 -0.019 -2.627 0.543 1.00 0.37 H new ATOM 417 N ALA C 33 3.456 -1.450 0.129 1.00 0.38 N ATOM 418 CA ALA C 33 4.188 -0.370 0.770 1.00 0.38 C ATOM 419 C ALA C 33 3.840 0.957 0.114 1.00 0.37 C ATOM 420 O ALA C 33 4.166 1.192 -1.048 1.00 0.42 O ATOM 421 CB ALA C 33 5.685 -0.628 0.694 1.00 0.45 C ATOM 0 H ALA C 33 3.582 -1.499 -0.882 1.00 0.38 H new ATOM 0 HA ALA C 33 3.901 -0.325 1.821 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.220 0.189 1.178 1.00 0.45 H new ATOM 0 HB2 ALA C 33 5.919 -1.565 1.200 1.00 0.45 H new ATOM 0 HB3 ALA C 33 5.990 -0.693 -0.350 1.00 0.45 H new ATOM 427 N PHE C 34 3.165 1.819 0.856 1.00 0.34 N ATOM 428 CA PHE C 34 2.749 3.115 0.342 1.00 0.36 C ATOM 429 C PHE C 34 2.506 4.076 1.495 1.00 0.32 C ATOM 430 O PHE C 34 2.372 3.654 2.637 1.00 0.36 O ATOM 431 CB PHE C 34 1.469 2.966 -0.491 1.00 0.45 C ATOM 432 CG PHE C 34 0.297 2.426 0.286 1.00 0.47 C ATOM 433 CD1 PHE C 34 0.143 1.062 0.479 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.647 3.285 0.826 1.00 0.50 C ATOM 435 CE1 PHE C 34 -0.927 0.567 1.196 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.720 2.796 1.542 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.860 1.435 1.728 1.00 0.61 C ATOM 0 H PHE C 34 2.892 1.644 1.823 1.00 0.34 H new ATOM 0 HA PHE C 34 3.540 3.513 -0.294 1.00 0.36 H new ATOM 0 HB2 PHE C 34 1.201 3.938 -0.905 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.670 2.305 -1.334 1.00 0.45 H new ATOM 0 HD1 PHE C 34 0.869 0.379 0.063 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.541 4.350 0.685 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -1.035 -0.498 1.341 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.449 3.476 1.956 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.698 1.050 2.289 1.00 0.61 H new ATOM 447 N HIS C 35 2.468 5.365 1.202 1.00 0.32 N ATOM 448 CA HIS C 35 2.097 6.350 2.211 1.00 0.32 C ATOM 449 C HIS C 35 0.613 6.649 2.078 1.00 0.33 C ATOM 450 O HIS C 35 0.118 6.760 0.954 1.00 0.36 O ATOM 451 CB HIS C 35 2.898 7.652 2.065 1.00 0.33 C ATOM 452 CG HIS C 35 4.389 7.480 2.077 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.184 8.139 1.177 1.00 0.42 N ATOM 454 CD2 HIS C 35 5.169 6.727 2.883 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.425 7.773 1.439 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.470 6.913 2.475 1.00 0.42 N ATOM 0 H HIS C 35 2.686 5.754 0.285 1.00 0.32 H new ATOM 0 HA HIS C 35 2.322 5.935 3.194 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.610 8.136 1.132 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.618 8.327 2.874 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.835 6.098 3.695 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.291 8.118 0.894 1.00 0.42 H new ATOM 0 HE2 HIS C 35 7.304 6.484 2.877 1.00 0.42 H new ATOM 464 N TRP C 36 -0.092 6.756 3.197 1.00 0.33 N ATOM 465 CA TRP C 36 -1.545 6.938 3.179 1.00 0.34 C ATOM 466 C TRP C 36 -1.952 8.075 2.247 1.00 0.28 C ATOM 467 O TRP C 36 -2.749 7.879 1.329 1.00 0.37 O ATOM 468 CB TRP C 36 -2.068 7.212 4.593 1.00 0.47 C ATOM 469 CG TRP C 36 -3.559 7.353 4.662 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.264 8.487 4.950 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.531 6.326 4.432 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.612 8.226 4.916 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.800 6.907 4.598 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.448 4.971 4.100 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -6.977 6.180 4.444 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.616 4.250 3.948 1.00 0.66 C ATOM 477 CH2 TRP C 36 -6.865 4.856 4.119 1.00 0.68 C ATOM 0 H TRP C 36 0.316 6.720 4.131 1.00 0.33 H new ATOM 0 HA TRP C 36 -1.988 6.015 2.805 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -1.757 6.400 5.251 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.607 8.124 4.972 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -3.825 9.449 5.172 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.352 8.904 5.098 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.487 4.496 3.965 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -7.943 6.644 4.576 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -5.564 3.202 3.693 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -7.760 4.266 3.992 1.00 0.68 H new ATOM 488 N ARG C 37 -1.349 9.241 2.452 1.00 0.35 N ATOM 489 CA ARG C 37 -1.720 10.449 1.715 1.00 0.44 C ATOM 490 C ARG C 37 -1.387 10.336 0.226 1.00 0.41 C ATOM 491 O ARG C 37 -1.913 11.087 -0.595 1.00 0.51 O ATOM 492 CB ARG C 37 -1.011 11.665 2.311 1.00 0.61 C ATOM 493 CG ARG C 37 -1.313 11.884 3.785 1.00 0.70 C ATOM 494 CD ARG C 37 -0.621 13.129 4.316 1.00 1.05 C ATOM 495 NE ARG C 37 0.833 13.058 4.170 1.00 1.72 N ATOM 496 CZ ARG C 37 1.636 14.122 4.190 1.00 2.32 C ATOM 497 NH1 ARG C 37 1.130 15.341 4.344 1.00 2.37 N ATOM 498 NH2 ARG C 37 2.945 13.968 4.049 1.00 3.33 N ATOM 0 H ARG C 37 -0.596 9.378 3.126 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.799 10.569 1.807 1.00 0.44 H new ATOM 0 HB2 ARG C 37 0.065 11.547 2.183 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -1.303 12.555 1.753 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -2.390 11.976 3.927 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -0.989 11.014 4.357 1.00 0.70 H new ATOM 0 HD2 ARG C 37 -0.995 14.005 3.786 1.00 1.05 H new ATOM 0 HD3 ARG C 37 -0.873 13.262 5.368 1.00 1.05 H new ATOM 0 HE ARG C 37 1.258 12.139 4.045 1.00 1.72 H new ATOM 0 HH11 ARG C 37 0.123 15.466 4.448 1.00 2.37 H new ATOM 0 HH12 ARG C 37 1.749 16.152 4.359 1.00 2.37 H new ATOM 0 HH21 ARG C 37 3.338 13.035 3.925 1.00 3.33 H new ATOM 0 HH22 ARG C 37 3.559 14.782 4.064 1.00 3.33 H new ATOM 512 N CYS C 38 -0.519 9.398 -0.116 1.00 0.37 N ATOM 513 CA CYS C 38 -0.103 9.207 -1.498 1.00 0.36 C ATOM 514 C CYS C 38 -1.100 8.329 -2.249 1.00 0.36 C ATOM 515 O CYS C 38 -1.164 8.346 -3.476 1.00 0.42 O ATOM 516 CB CYS C 38 1.290 8.592 -1.538 1.00 0.34 C ATOM 517 SG CYS C 38 2.506 9.523 -0.582 1.00 0.54 S ATOM 0 H CYS C 38 -0.087 8.754 0.546 1.00 0.37 H new ATOM 0 HA CYS C 38 -0.075 10.178 -1.992 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.241 7.572 -1.156 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.623 8.529 -2.574 1.00 0.34 H new ATOM 0 HG CYS C 38 3.645 9.520 -1.209 1.00 0.54 H new ATOM 522 N HIS C 39 -1.859 7.542 -1.504 1.00 0.35 N ATOM 523 CA HIS C 39 -2.872 6.681 -2.096 1.00 0.39 C ATOM 524 C HIS C 39 -4.261 7.274 -1.903 1.00 0.46 C ATOM 525 O HIS C 39 -5.136 7.136 -2.758 1.00 0.61 O ATOM 526 CB HIS C 39 -2.812 5.285 -1.477 1.00 0.43 C ATOM 527 CG HIS C 39 -2.161 4.261 -2.353 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.762 3.066 -2.674 1.00 0.55 N ATOM 529 CD2 HIS C 39 -0.944 4.237 -2.943 1.00 0.53 C ATOM 530 CE1 HIS C 39 -1.944 2.347 -3.417 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.833 3.035 -3.600 1.00 0.56 N ATOM 0 H HIS C 39 -1.793 7.481 -0.488 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.671 6.604 -3.164 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.269 5.340 -0.533 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -3.825 4.958 -1.243 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -0.198 5.017 -2.905 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -2.149 1.362 -3.809 1.00 0.59 H new ATOM 0 HE2 HIS C 39 -0.025 2.726 -4.140 1.00 0.56 H new ATOM 540 N PHE C 40 -4.458 7.929 -0.774 1.00 0.41 N ATOM 541 CA PHE C 40 -5.734 8.539 -0.452 1.00 0.49 C ATOM 542 C PHE C 40 -5.538 10.022 -0.161 1.00 0.54 C ATOM 543 O PHE C 40 -4.626 10.398 0.573 1.00 0.72 O ATOM 544 CB PHE C 40 -6.363 7.846 0.761 1.00 0.51 C ATOM 545 CG PHE C 40 -6.722 6.401 0.528 1.00 0.56 C ATOM 546 CD1 PHE C 40 -5.762 5.408 0.643 1.00 0.55 C ATOM 547 CD2 PHE C 40 -8.017 6.038 0.190 1.00 0.71 C ATOM 548 CE1 PHE C 40 -6.084 4.082 0.426 1.00 0.66 C ATOM 549 CE2 PHE C 40 -8.346 4.712 -0.027 1.00 0.80 C ATOM 550 CZ PHE C 40 -7.392 3.736 0.101 1.00 0.77 C ATOM 0 H PHE C 40 -3.742 8.053 -0.058 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.404 8.427 -1.304 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.670 7.906 1.600 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.262 8.390 1.051 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -4.749 5.674 0.906 1.00 0.55 H new ATOM 0 HD2 PHE C 40 -8.777 6.799 0.095 1.00 0.71 H new ATOM 0 HE1 PHE C 40 -5.325 3.318 0.508 1.00 0.66 H new ATOM 0 HE2 PHE C 40 -9.357 4.445 -0.298 1.00 0.80 H new ATOM 0 HZ PHE C 40 -7.655 2.700 -0.050 1.00 0.77 H new ATOM 560 N PRO C 41 -6.375 10.886 -0.760 1.00 0.89 N ATOM 561 CA PRO C 41 -6.325 12.333 -0.529 1.00 1.04 C ATOM 562 C PRO C 41 -6.461 12.672 0.949 1.00 1.30 C ATOM 563 O PRO C 41 -7.045 11.915 1.724 1.00 1.93 O ATOM 564 CB PRO C 41 -7.526 12.875 -1.318 1.00 1.81 C ATOM 565 CG PRO C 41 -8.372 11.686 -1.623 1.00 2.12 C ATOM 566 CD PRO C 41 -7.429 10.526 -1.713 1.00 1.43 C ATOM 0 HA PRO C 41 -5.375 12.765 -0.843 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -8.079 13.611 -0.734 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -7.203 13.372 -2.233 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -9.116 11.525 -0.843 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -8.915 11.822 -2.558 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -7.915 9.588 -1.443 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -7.036 10.402 -2.722 1.00 1.43 H new ATOM 574 N ALA C 42 -5.923 13.829 1.320 1.00 1.64 N ATOM 575 CA ALA C 42 -5.828 14.244 2.720 1.00 2.34 C ATOM 576 C ALA C 42 -7.192 14.353 3.388 1.00 1.92 C ATOM 577 O ALA C 42 -7.288 14.343 4.616 1.00 2.41 O ATOM 578 CB ALA C 42 -5.088 15.567 2.828 1.00 3.30 C ATOM 0 H ALA C 42 -5.540 14.507 0.661 1.00 1.64 H new ATOM 0 HA ALA C 42 -5.270 13.469 3.246 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -5.025 15.864 3.875 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -4.083 15.456 2.421 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -5.625 16.331 2.266 1.00 3.30 H new ATOM 584 N GLY C 43 -8.241 14.472 2.583 1.00 1.37 N ATOM 585 CA GLY C 43 -9.588 14.499 3.113 1.00 1.46 C ATOM 586 C GLY C 43 -10.036 13.134 3.601 1.00 1.21 C ATOM 587 O GLY C 43 -10.985 13.023 4.378 1.00 1.41 O ATOM 0 H GLY C 43 -8.180 14.551 1.568 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -9.639 15.213 3.935 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -10.274 14.851 2.342 1.00 1.46 H new ATOM 591 N THR C 44 -9.353 12.093 3.144 1.00 0.90 N ATOM 592 CA THR C 44 -9.662 10.736 3.553 1.00 0.76 C ATOM 593 C THR C 44 -8.942 10.407 4.857 1.00 0.65 C ATOM 594 O THR C 44 -7.720 10.538 4.956 1.00 0.73 O ATOM 595 CB THR C 44 -9.253 9.723 2.465 1.00 0.83 C ATOM 596 OG1 THR C 44 -9.795 10.127 1.199 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.751 8.325 2.805 1.00 0.99 C ATOM 0 H THR C 44 -8.577 12.167 2.486 1.00 0.90 H new ATOM 0 HA THR C 44 -10.739 10.665 3.704 1.00 0.76 H new ATOM 0 HB THR C 44 -8.165 9.700 2.412 1.00 0.83 H new ATOM 0 HG1 THR C 44 -9.532 9.482 0.510 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.449 7.630 2.021 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.323 8.008 3.756 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.838 8.335 2.882 1.00 0.99 H new ATOM 605 N SER C 45 -9.702 9.977 5.847 1.00 0.67 N ATOM 606 CA SER C 45 -9.161 9.712 7.167 1.00 0.69 C ATOM 607 C SER C 45 -8.660 8.275 7.262 1.00 0.61 C ATOM 608 O SER C 45 -9.318 7.344 6.788 1.00 0.66 O ATOM 609 CB SER C 45 -10.240 9.967 8.216 1.00 0.91 C ATOM 610 OG SER C 45 -10.856 11.227 8.008 1.00 1.60 O ATOM 0 H SER C 45 -10.703 9.803 5.760 1.00 0.67 H new ATOM 0 HA SER C 45 -8.317 10.378 7.347 1.00 0.69 H new ATOM 0 HB2 SER C 45 -10.991 9.178 8.171 1.00 0.91 H new ATOM 0 HB3 SER C 45 -9.800 9.932 9.213 1.00 0.91 H new ATOM 0 HG SER C 45 -11.546 11.371 8.689 1.00 1.60 H new ATOM 616 N ARG C 46 -7.488 8.107 7.862 1.00 0.66 N ATOM 617 CA ARG C 46 -6.892 6.790 8.026 1.00 0.70 C ATOM 618 C ARG C 46 -7.687 5.971 9.043 1.00 0.82 C ATOM 619 O ARG C 46 -7.905 6.407 10.177 1.00 0.97 O ATOM 620 CB ARG C 46 -5.425 6.916 8.452 1.00 0.86 C ATOM 621 CG ARG C 46 -5.224 7.604 9.794 1.00 1.10 C ATOM 622 CD ARG C 46 -3.758 7.663 10.185 1.00 1.09 C ATOM 623 NE ARG C 46 -3.576 8.295 11.490 1.00 1.43 N ATOM 624 CZ ARG C 46 -2.464 8.206 12.215 1.00 1.76 C ATOM 625 NH1 ARG C 46 -1.420 7.526 11.761 1.00 1.65 N ATOM 626 NH2 ARG C 46 -2.396 8.805 13.396 1.00 2.68 N ATOM 0 H ARG C 46 -6.931 8.871 8.244 1.00 0.66 H new ATOM 0 HA ARG C 46 -6.924 6.269 7.069 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -4.984 5.920 8.497 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -4.882 7.471 7.687 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -5.629 8.615 9.748 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -5.784 7.071 10.563 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -3.346 6.654 10.208 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -3.201 8.218 9.430 1.00 1.09 H new ATOM 0 HE ARG C 46 -4.351 8.839 11.869 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -1.467 7.067 10.851 1.00 1.65 H new ATOM 0 HH12 ARG C 46 -0.570 7.462 12.322 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -3.195 9.333 13.747 1.00 2.68 H new ATOM 0 HH22 ARG C 46 -1.544 8.738 13.954 1.00 2.68 H new ATOM 640 N PRO C 47 -8.156 4.784 8.634 1.00 0.82 N ATOM 641 CA PRO C 47 -8.984 3.927 9.483 1.00 1.01 C ATOM 642 C PRO C 47 -8.192 3.285 10.616 1.00 1.13 C ATOM 643 O PRO C 47 -7.034 2.905 10.442 1.00 1.14 O ATOM 644 CB PRO C 47 -9.498 2.861 8.515 1.00 1.02 C ATOM 645 CG PRO C 47 -8.465 2.788 7.447 1.00 0.83 C ATOM 646 CD PRO C 47 -7.904 4.177 7.314 1.00 0.70 C ATOM 0 HA PRO C 47 -9.775 4.489 9.979 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -9.620 1.900 9.014 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -10.471 3.134 8.106 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -7.683 2.075 7.709 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -8.900 2.452 6.506 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.840 4.158 7.079 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -8.397 4.733 6.517 1.00 0.70 H new ATOM 654 N GLY C 48 -8.821 3.166 11.775 1.00 1.31 N ATOM 655 CA GLY C 48 -8.190 2.500 12.898 1.00 1.49 C ATOM 656 C GLY C 48 -8.509 1.022 12.919 1.00 1.61 C ATOM 657 O GLY C 48 -8.144 0.304 13.851 1.00 1.90 O ATOM 0 H GLY C 48 -9.760 3.519 11.960 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -7.110 2.639 12.844 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -8.525 2.958 13.829 1.00 1.49 H new ATOM 661 N THR C 49 -9.194 0.571 11.880 1.00 1.53 N ATOM 662 CA THR C 49 -9.563 -0.826 11.738 1.00 1.70 C ATOM 663 C THR C 49 -8.513 -1.587 10.932 1.00 1.25 C ATOM 664 O THR C 49 -8.772 -2.677 10.415 1.00 1.89 O ATOM 665 CB THR C 49 -10.930 -0.943 11.042 1.00 2.25 C ATOM 666 OG1 THR C 49 -10.987 -0.025 9.938 1.00 2.72 O ATOM 667 CG2 THR C 49 -12.059 -0.644 12.012 1.00 2.75 C ATOM 0 H THR C 49 -9.509 1.164 11.112 1.00 1.53 H new ATOM 0 HA THR C 49 -9.623 -1.264 12.734 1.00 1.70 H new ATOM 0 HB THR C 49 -11.048 -1.964 10.680 1.00 2.25 H new ATOM 0 HG1 THR C 49 -11.857 -0.101 9.494 1.00 2.72 H new ATOM 0 HG21 THR C 49 -13.015 -0.733 11.496 1.00 2.75 H new ATOM 0 HG22 THR C 49 -12.025 -1.353 12.839 1.00 2.75 H new ATOM 0 HG23 THR C 49 -11.948 0.369 12.398 1.00 2.75 H new ATOM 675 N GLY C 50 -7.326 -1.009 10.835 1.00 0.82 N ATOM 676 CA GLY C 50 -6.274 -1.599 10.038 1.00 0.74 C ATOM 677 C GLY C 50 -6.060 -0.842 8.746 1.00 0.57 C ATOM 678 O GLY C 50 -7.023 -0.471 8.071 1.00 0.60 O ATOM 0 H GLY C 50 -7.072 -0.136 11.298 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -5.347 -1.611 10.611 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -6.524 -2.636 9.815 1.00 0.74 H new ATOM 682 N LEU C 51 -4.804 -0.596 8.411 1.00 0.50 N ATOM 683 CA LEU C 51 -4.459 0.129 7.198 1.00 0.41 C ATOM 684 C LEU C 51 -4.769 -0.729 5.969 1.00 0.32 C ATOM 685 O LEU C 51 -4.292 -1.860 5.848 1.00 0.33 O ATOM 686 CB LEU C 51 -2.972 0.510 7.235 1.00 0.50 C ATOM 687 CG LEU C 51 -2.591 1.834 6.558 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.879 1.792 5.066 1.00 0.87 C ATOM 689 CD2 LEU C 51 -3.320 3.001 7.212 1.00 0.86 C ATOM 0 H LEU C 51 -4.001 -0.890 8.966 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.053 1.041 7.136 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -2.657 0.556 8.277 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.402 -0.291 6.764 1.00 0.50 H new ATOM 0 HG LEU C 51 -1.519 1.979 6.688 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.599 2.744 4.614 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -2.303 0.989 4.607 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.942 1.613 4.906 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -3.036 3.930 6.718 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -4.396 2.855 7.120 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -3.050 3.054 8.267 1.00 0.86 H new ATOM 701 N ARG C 52 -5.583 -0.199 5.068 1.00 0.32 N ATOM 702 CA ARG C 52 -5.967 -0.922 3.864 1.00 0.33 C ATOM 703 C ARG C 52 -5.482 -0.191 2.620 1.00 0.32 C ATOM 704 O ARG C 52 -5.558 1.033 2.540 1.00 0.42 O ATOM 705 CB ARG C 52 -7.489 -1.094 3.793 1.00 0.48 C ATOM 706 CG ARG C 52 -8.066 -1.983 4.883 1.00 0.66 C ATOM 707 CD ARG C 52 -9.556 -2.223 4.677 1.00 0.79 C ATOM 708 NE ARG C 52 -10.328 -0.980 4.701 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.528 -0.833 4.140 1.00 1.77 C ATOM 710 NH1 ARG C 52 -12.102 -1.847 3.498 1.00 1.77 N ATOM 711 NH2 ARG C 52 -12.155 0.332 4.214 1.00 2.65 N ATOM 0 H ARG C 52 -5.992 0.732 5.148 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.500 -1.906 3.906 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -7.958 -0.112 3.854 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.751 -1.512 2.821 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.540 -2.938 4.891 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -7.902 -1.520 5.856 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.712 -2.726 3.723 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -9.925 -2.892 5.454 1.00 0.79 H new ATOM 0 HE ARG C 52 -9.922 -0.175 5.177 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.623 -2.745 3.432 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -13.021 -1.726 3.071 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -11.719 1.116 4.700 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -13.073 0.445 3.785 1.00 2.65 H new ATOM 725 N CYS C 53 -4.969 -0.949 1.660 1.00 0.33 N ATOM 726 CA CYS C 53 -4.558 -0.384 0.385 1.00 0.41 C ATOM 727 C CYS C 53 -5.777 -0.207 -0.515 1.00 0.45 C ATOM 728 O CYS C 53 -6.899 -0.513 -0.105 1.00 0.47 O ATOM 729 CB CYS C 53 -3.533 -1.290 -0.300 1.00 0.47 C ATOM 730 SG CYS C 53 -4.245 -2.791 -1.008 1.00 0.49 S ATOM 0 H CYS C 53 -4.828 -1.956 1.741 1.00 0.33 H new ATOM 0 HA CYS C 53 -4.096 0.587 0.565 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -3.035 -0.728 -1.090 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.767 -1.569 0.424 1.00 0.47 H new ATOM 0 HG CYS C 53 -3.511 -3.814 -0.684 1.00 0.49 H new ATOM 735 N ARG C 54 -5.551 0.239 -1.747 1.00 0.58 N ATOM 736 CA ARG C 54 -6.639 0.501 -2.681 1.00 0.68 C ATOM 737 C ARG C 54 -7.489 -0.747 -2.898 1.00 0.64 C ATOM 738 O ARG C 54 -8.707 -0.716 -2.727 1.00 0.68 O ATOM 739 CB ARG C 54 -6.082 0.991 -4.022 1.00 0.87 C ATOM 740 CG ARG C 54 -7.143 1.199 -5.090 1.00 1.28 C ATOM 741 CD ARG C 54 -8.130 2.297 -4.722 1.00 1.82 C ATOM 742 NE ARG C 54 -9.233 2.366 -5.678 1.00 2.43 N ATOM 743 CZ ARG C 54 -10.081 3.390 -5.777 1.00 3.20 C ATOM 744 NH1 ARG C 54 -9.927 4.467 -5.011 1.00 3.47 N ATOM 745 NH2 ARG C 54 -11.075 3.340 -6.652 1.00 4.09 N ATOM 0 H ARG C 54 -4.621 0.427 -2.122 1.00 0.58 H new ATOM 0 HA ARG C 54 -7.272 1.277 -2.250 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -5.552 1.930 -3.863 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -5.351 0.269 -4.386 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -6.660 1.450 -6.034 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -7.684 0.266 -5.247 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -8.524 2.114 -3.722 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -7.614 3.256 -4.690 1.00 1.82 H new ATOM 0 HE ARG C 54 -9.363 1.578 -6.312 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -9.157 4.512 -4.344 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -10.579 5.247 -5.091 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -11.190 2.520 -7.247 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -11.725 4.122 -6.730 1.00 4.09 H new ATOM 759 N SER C 55 -6.842 -1.850 -3.242 1.00 0.62 N ATOM 760 CA SER C 55 -7.553 -3.076 -3.570 1.00 0.65 C ATOM 761 C SER C 55 -8.341 -3.602 -2.368 1.00 0.60 C ATOM 762 O SER C 55 -9.517 -3.941 -2.492 1.00 0.68 O ATOM 763 CB SER C 55 -6.571 -4.136 -4.079 1.00 0.72 C ATOM 764 OG SER C 55 -7.242 -5.325 -4.462 1.00 1.54 O ATOM 0 H SER C 55 -5.826 -1.921 -3.301 1.00 0.62 H new ATOM 0 HA SER C 55 -8.269 -2.851 -4.360 1.00 0.65 H new ATOM 0 HB2 SER C 55 -6.016 -3.740 -4.929 1.00 0.72 H new ATOM 0 HB3 SER C 55 -5.843 -4.363 -3.300 1.00 0.72 H new ATOM 0 HG SER C 55 -6.588 -5.981 -4.783 1.00 1.54 H new ATOM 770 N CYS C 56 -7.704 -3.637 -1.201 1.00 0.52 N ATOM 771 CA CYS C 56 -8.346 -4.177 -0.003 1.00 0.54 C ATOM 772 C CYS C 56 -9.435 -3.245 0.536 1.00 0.61 C ATOM 773 O CYS C 56 -10.272 -3.665 1.334 1.00 0.72 O ATOM 774 CB CYS C 56 -7.313 -4.455 1.089 1.00 0.50 C ATOM 775 SG CYS C 56 -6.042 -5.653 0.624 1.00 0.65 S ATOM 0 H CYS C 56 -6.752 -3.301 -1.058 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.821 -5.114 -0.294 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.829 -3.517 1.362 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.830 -4.818 1.978 1.00 0.50 H new ATOM 0 HG CYS C 56 -4.905 -5.304 1.148 1.00 0.65 H new ATOM 780 N SER C 57 -9.420 -1.981 0.126 1.00 0.62 N ATOM 781 CA SER C 57 -10.457 -1.052 0.559 1.00 0.74 C ATOM 782 C SER C 57 -11.708 -1.224 -0.298 1.00 0.89 C ATOM 783 O SER C 57 -12.783 -0.737 0.045 1.00 1.13 O ATOM 784 CB SER C 57 -9.962 0.399 0.508 1.00 0.78 C ATOM 785 OG SER C 57 -9.736 0.832 -0.825 1.00 1.25 O ATOM 0 H SER C 57 -8.715 -1.582 -0.494 1.00 0.62 H new ATOM 0 HA SER C 57 -10.706 -1.280 1.595 1.00 0.74 H new ATOM 0 HB2 SER C 57 -10.696 1.050 0.982 1.00 0.78 H new ATOM 0 HB3 SER C 57 -9.039 0.489 1.081 1.00 0.78 H new ATOM 0 HG SER C 57 -9.520 0.059 -1.388 1.00 1.25 H new ATOM 791 N GLY C 58 -11.551 -1.931 -1.411 1.00 0.86 N ATOM 792 CA GLY C 58 -12.667 -2.203 -2.289 1.00 1.06 C ATOM 793 C GLY C 58 -12.996 -3.678 -2.326 1.00 1.50 C ATOM 794 O GLY C 58 -13.341 -4.267 -1.300 1.00 2.19 O ATOM 0 H GLY C 58 -10.661 -2.323 -1.721 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -13.540 -1.643 -1.954 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -12.433 -1.856 -3.295 1.00 1.06 H new