USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 303 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: C 15 CYS SG : rot -166:sc= 0.561 USER MOD Set 1.2: C 18 CYS SG : rot -67:sc= 0.729 USER MOD Set 1.3: C 35 HIS : no HD1:sc= 0.759 K(o=0.54,f=-3.9!) USER MOD Set 1.4: C 38 CYS SG : rot -161:sc= -1.51! USER MOD Set 2.1: C 27 CYS SG : rot 149:sc= 1.98 USER MOD Set 2.2: C 30 CYS SG : rot -56:sc= 0.664 USER MOD Set 2.3: C 53 CYS SG : rot -130:sc= 0.886 USER MOD Set 2.4: C 56 CYS SG : rot 143:sc= 0.243 USER MOD Single : C 22 THR OG1 : rot 180:sc= 0 USER MOD Single : C 28 THR OG1 : rot -23:sc= 0.37 USER MOD Single : C 29 HIS :FLIP no HD1:sc= -0.182 F(o=-0.9,f=-0.18) USER MOD Single : C 39 HIS :FLIP no HD1:sc= -0.162 F(o=-0.7,f=-0.16) USER MOD Single : C 44 THR OG1 : rot 78:sc= 0.546 USER MOD Single : C 45 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0.0127 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 167 N ARG C 14 8.752 -0.330 -0.490 1.00 1.06 N ATOM 168 CA ARG C 14 8.867 1.067 -0.866 1.00 0.77 C ATOM 169 C ARG C 14 7.546 1.559 -1.434 1.00 0.65 C ATOM 170 O ARG C 14 6.881 0.840 -2.180 1.00 0.73 O ATOM 171 CB ARG C 14 9.974 1.239 -1.909 1.00 0.75 C ATOM 172 CG ARG C 14 10.165 2.675 -2.376 1.00 1.01 C ATOM 173 CD ARG C 14 11.127 2.753 -3.549 1.00 1.12 C ATOM 174 NE ARG C 14 12.425 2.160 -3.233 1.00 1.74 N ATOM 175 CZ ARG C 14 13.383 1.941 -4.132 1.00 2.20 C ATOM 176 NH1 ARG C 14 13.188 2.265 -5.405 1.00 2.19 N ATOM 177 NH2 ARG C 14 14.537 1.400 -3.759 1.00 3.18 N ATOM 0 HA ARG C 14 9.117 1.652 0.019 1.00 0.77 H new ATOM 0 HB2 ARG C 14 10.913 0.876 -1.491 1.00 0.75 H new ATOM 0 HB3 ARG C 14 9.746 0.614 -2.772 1.00 0.75 H new ATOM 0 HG2 ARG C 14 9.202 3.096 -2.665 1.00 1.01 H new ATOM 0 HG3 ARG C 14 10.544 3.280 -1.552 1.00 1.01 H new ATOM 0 HD2 ARG C 14 10.694 2.240 -4.408 1.00 1.12 H new ATOM 0 HD3 ARG C 14 11.265 3.795 -3.836 1.00 1.12 H new ATOM 0 HE ARG C 14 12.608 1.898 -2.264 1.00 1.74 H new ATOM 0 HH11 ARG C 14 12.304 2.682 -5.695 1.00 2.19 H new ATOM 0 HH12 ARG C 14 13.923 2.097 -6.092 1.00 2.19 H new ATOM 0 HH21 ARG C 14 14.691 1.151 -2.782 1.00 3.18 H new ATOM 0 HH22 ARG C 14 15.269 1.233 -4.450 1.00 3.18 H new ATOM 191 N CYS C 15 7.164 2.774 -1.075 1.00 0.53 N ATOM 192 CA CYS C 15 5.962 3.383 -1.617 1.00 0.46 C ATOM 193 C CYS C 15 6.242 3.866 -3.037 1.00 0.42 C ATOM 194 O CYS C 15 6.886 4.899 -3.242 1.00 0.40 O ATOM 195 CB CYS C 15 5.528 4.535 -0.704 1.00 0.46 C ATOM 196 SG CYS C 15 4.162 5.553 -1.310 1.00 0.48 S ATOM 0 H CYS C 15 7.670 3.358 -0.409 1.00 0.53 H new ATOM 0 HA CYS C 15 5.149 2.658 -1.660 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.244 4.119 0.263 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.389 5.181 -0.533 1.00 0.46 H new ATOM 0 HG CYS C 15 4.091 6.646 -0.609 1.00 0.48 H new ATOM 201 N GLY C 16 5.736 3.118 -4.011 1.00 0.56 N ATOM 202 CA GLY C 16 6.044 3.383 -5.404 1.00 0.65 C ATOM 203 C GLY C 16 5.203 4.492 -5.987 1.00 0.54 C ATOM 204 O GLY C 16 5.347 4.844 -7.157 1.00 0.61 O ATOM 0 H GLY C 16 5.112 2.326 -3.858 1.00 0.56 H new ATOM 0 HA2 GLY C 16 7.098 3.646 -5.495 1.00 0.65 H new ATOM 0 HA3 GLY C 16 5.891 2.473 -5.985 1.00 0.65 H new ATOM 208 N VAL C 17 4.320 5.041 -5.172 1.00 0.52 N ATOM 209 CA VAL C 17 3.470 6.135 -5.603 1.00 0.65 C ATOM 210 C VAL C 17 4.261 7.440 -5.632 1.00 0.66 C ATOM 211 O VAL C 17 3.974 8.339 -6.419 1.00 0.86 O ATOM 212 CB VAL C 17 2.252 6.292 -4.676 1.00 0.78 C ATOM 213 CG1 VAL C 17 1.274 7.315 -5.233 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.569 4.951 -4.464 1.00 0.94 C ATOM 0 H VAL C 17 4.173 4.746 -4.207 1.00 0.52 H new ATOM 0 HA VAL C 17 3.114 5.904 -6.607 1.00 0.65 H new ATOM 0 HB VAL C 17 2.602 6.655 -3.710 1.00 0.78 H new ATOM 0 HG11 VAL C 17 0.422 7.408 -4.560 1.00 1.04 H new ATOM 0 HG12 VAL C 17 1.771 8.281 -5.325 1.00 1.04 H new ATOM 0 HG13 VAL C 17 0.928 6.990 -6.214 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.710 5.080 -3.806 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.235 4.557 -5.424 1.00 0.94 H new ATOM 0 HG23 VAL C 17 2.272 4.252 -4.010 1.00 0.94 H new ATOM 224 N CYS C 18 5.265 7.535 -4.774 1.00 0.55 N ATOM 225 CA CYS C 18 6.113 8.714 -4.738 1.00 0.70 C ATOM 226 C CYS C 18 7.551 8.343 -5.096 1.00 0.68 C ATOM 227 O CYS C 18 8.148 8.934 -5.997 1.00 0.84 O ATOM 228 CB CYS C 18 6.047 9.387 -3.363 1.00 0.82 C ATOM 229 SG CYS C 18 6.532 8.322 -1.987 1.00 0.82 S ATOM 0 H CYS C 18 5.511 6.813 -4.097 1.00 0.55 H new ATOM 0 HA CYS C 18 5.749 9.427 -5.478 1.00 0.70 H new ATOM 0 HB2 CYS C 18 6.692 10.266 -3.371 1.00 0.82 H new ATOM 0 HB3 CYS C 18 5.030 9.739 -3.193 1.00 0.82 H new ATOM 0 HG CYS C 18 5.654 7.374 -1.841 1.00 0.82 H new ATOM 234 N GLY C 19 8.087 7.337 -4.417 1.00 0.60 N ATOM 235 CA GLY C 19 9.442 6.901 -4.686 1.00 0.67 C ATOM 236 C GLY C 19 10.229 6.632 -3.420 1.00 0.68 C ATOM 237 O GLY C 19 11.297 6.026 -3.466 1.00 0.77 O ATOM 0 H GLY C 19 7.606 6.815 -3.684 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.415 5.995 -5.292 1.00 0.67 H new ATOM 0 HA3 GLY C 19 9.955 7.662 -5.274 1.00 0.67 H new ATOM 241 N ASP C 20 9.702 7.073 -2.286 1.00 0.70 N ATOM 242 CA ASP C 20 10.396 6.903 -1.014 1.00 0.70 C ATOM 243 C ASP C 20 9.782 5.790 -0.182 1.00 0.52 C ATOM 244 O ASP C 20 8.587 5.506 -0.281 1.00 0.44 O ATOM 245 CB ASP C 20 10.397 8.208 -0.215 1.00 0.80 C ATOM 246 CG ASP C 20 11.497 9.152 -0.651 1.00 1.30 C ATOM 247 OD1 ASP C 20 12.645 8.984 -0.186 1.00 1.40 O ATOM 248 OD2 ASP C 20 11.223 10.072 -1.454 1.00 2.10 O ATOM 0 H ASP C 20 8.802 7.548 -2.219 1.00 0.70 H new ATOM 0 HA ASP C 20 11.424 6.626 -1.246 1.00 0.70 H new ATOM 0 HB2 ASP C 20 9.432 8.702 -0.330 1.00 0.80 H new ATOM 0 HB3 ASP C 20 10.515 7.982 0.845 1.00 0.80 H new ATOM 253 N GLY C 21 10.610 5.162 0.642 1.00 0.55 N ATOM 254 CA GLY C 21 10.146 4.094 1.500 1.00 0.51 C ATOM 255 C GLY C 21 10.213 4.477 2.964 1.00 0.45 C ATOM 256 O GLY C 21 10.173 3.621 3.842 1.00 0.51 O ATOM 0 H GLY C 21 11.603 5.377 0.730 1.00 0.55 H new ATOM 0 HA2 GLY C 21 9.119 3.838 1.238 1.00 0.51 H new ATOM 0 HA3 GLY C 21 10.750 3.203 1.330 1.00 0.51 H new ATOM 260 N THR C 22 10.318 5.774 3.223 1.00 0.44 N ATOM 261 CA THR C 22 10.395 6.275 4.585 1.00 0.46 C ATOM 262 C THR C 22 9.017 6.270 5.246 1.00 0.39 C ATOM 263 O THR C 22 8.107 6.975 4.800 1.00 0.41 O ATOM 264 CB THR C 22 10.973 7.702 4.601 1.00 0.60 C ATOM 265 OG1 THR C 22 12.223 7.722 3.896 1.00 1.06 O ATOM 266 CG2 THR C 22 11.181 8.197 6.024 1.00 0.90 C ATOM 0 H THR C 22 10.352 6.498 2.505 1.00 0.44 H new ATOM 0 HA THR C 22 11.055 5.615 5.148 1.00 0.46 H new ATOM 0 HB THR C 22 10.260 8.365 4.111 1.00 0.60 H new ATOM 0 HG1 THR C 22 12.589 8.631 3.905 1.00 1.06 H new ATOM 0 HG21 THR C 22 11.590 9.207 6.002 1.00 0.90 H new ATOM 0 HG22 THR C 22 10.226 8.204 6.550 1.00 0.90 H new ATOM 0 HG23 THR C 22 11.876 7.536 6.541 1.00 0.90 H new ATOM 274 N ASP C 23 8.877 5.462 6.303 1.00 0.41 N ATOM 275 CA ASP C 23 7.625 5.357 7.058 1.00 0.45 C ATOM 276 C ASP C 23 6.469 4.979 6.138 1.00 0.38 C ATOM 277 O ASP C 23 5.545 5.760 5.913 1.00 0.42 O ATOM 278 CB ASP C 23 7.325 6.670 7.799 1.00 0.59 C ATOM 279 CG ASP C 23 6.056 6.612 8.635 1.00 1.39 C ATOM 280 OD1 ASP C 23 5.964 5.755 9.537 1.00 1.75 O ATOM 281 OD2 ASP C 23 5.142 7.437 8.400 1.00 2.23 O ATOM 0 H ASP C 23 9.625 4.866 6.657 1.00 0.41 H new ATOM 0 HA ASP C 23 7.740 4.567 7.800 1.00 0.45 H new ATOM 0 HB2 ASP C 23 8.167 6.915 8.446 1.00 0.59 H new ATOM 0 HB3 ASP C 23 7.236 7.477 7.072 1.00 0.59 H new ATOM 286 N VAL C 24 6.538 3.781 5.582 1.00 0.33 N ATOM 287 CA VAL C 24 5.493 3.303 4.694 1.00 0.31 C ATOM 288 C VAL C 24 4.466 2.476 5.453 1.00 0.32 C ATOM 289 O VAL C 24 4.810 1.626 6.277 1.00 0.39 O ATOM 290 CB VAL C 24 6.053 2.472 3.517 1.00 0.36 C ATOM 291 CG1 VAL C 24 6.848 3.355 2.572 1.00 1.14 C ATOM 292 CG2 VAL C 24 6.912 1.319 4.017 1.00 1.16 C ATOM 0 H VAL C 24 7.304 3.124 5.729 1.00 0.33 H new ATOM 0 HA VAL C 24 5.013 4.191 4.282 1.00 0.31 H new ATOM 0 HB VAL C 24 5.208 2.051 2.973 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.234 2.753 1.750 1.00 1.14 H new ATOM 0 HG12 VAL C 24 6.202 4.138 2.176 1.00 1.14 H new ATOM 0 HG13 VAL C 24 7.679 3.809 3.111 1.00 1.14 H new ATOM 0 HG21 VAL C 24 7.292 0.753 3.167 1.00 1.16 H new ATOM 0 HG22 VAL C 24 7.749 1.712 4.594 1.00 1.16 H new ATOM 0 HG23 VAL C 24 6.311 0.665 4.649 1.00 1.16 H new ATOM 302 N LEU C 25 3.207 2.747 5.175 1.00 0.29 N ATOM 303 CA LEU C 25 2.115 1.992 5.751 1.00 0.30 C ATOM 304 C LEU C 25 1.972 0.664 5.025 1.00 0.30 C ATOM 305 O LEU C 25 2.235 0.566 3.821 1.00 0.34 O ATOM 306 CB LEU C 25 0.814 2.799 5.680 1.00 0.31 C ATOM 307 CG LEU C 25 0.752 4.008 6.615 1.00 0.37 C ATOM 308 CD1 LEU C 25 -0.517 4.805 6.367 1.00 0.39 C ATOM 309 CD2 LEU C 25 0.823 3.568 8.071 1.00 0.48 C ATOM 0 H LEU C 25 2.914 3.494 4.546 1.00 0.29 H new ATOM 0 HA LEU C 25 2.330 1.793 6.801 1.00 0.30 H new ATOM 0 HB2 LEU C 25 0.673 3.143 4.655 1.00 0.31 H new ATOM 0 HB3 LEU C 25 -0.020 2.136 5.911 1.00 0.31 H new ATOM 0 HG LEU C 25 1.611 4.645 6.406 1.00 0.37 H new ATOM 0 HD11 LEU C 25 -0.546 5.662 7.040 1.00 0.39 H new ATOM 0 HD12 LEU C 25 -0.531 5.154 5.335 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -1.386 4.172 6.548 1.00 0.39 H new ATOM 0 HD21 LEU C 25 0.777 4.444 8.718 1.00 0.48 H new ATOM 0 HD22 LEU C 25 -0.016 2.908 8.293 1.00 0.48 H new ATOM 0 HD23 LEU C 25 1.759 3.036 8.245 1.00 0.48 H new ATOM 321 N ARG C 26 1.574 -0.352 5.762 1.00 0.31 N ATOM 322 CA ARG C 26 1.497 -1.702 5.240 1.00 0.33 C ATOM 323 C ARG C 26 0.053 -2.162 5.179 1.00 0.29 C ATOM 324 O ARG C 26 -0.737 -1.873 6.077 1.00 0.35 O ATOM 325 CB ARG C 26 2.307 -2.645 6.130 1.00 0.42 C ATOM 326 CG ARG C 26 3.801 -2.363 6.118 1.00 0.98 C ATOM 327 CD ARG C 26 4.443 -2.824 4.818 1.00 0.95 C ATOM 328 NE ARG C 26 4.348 -4.275 4.658 1.00 1.64 N ATOM 329 CZ ARG C 26 4.757 -4.940 3.580 1.00 2.21 C ATOM 330 NH1 ARG C 26 5.271 -4.290 2.544 1.00 2.24 N ATOM 331 NH2 ARG C 26 4.648 -6.262 3.539 1.00 3.18 N ATOM 0 H ARG C 26 1.295 -0.266 6.739 1.00 0.31 H new ATOM 0 HA ARG C 26 1.910 -1.715 4.231 1.00 0.33 H new ATOM 0 HB2 ARG C 26 1.940 -2.569 7.154 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.137 -3.672 5.806 1.00 0.42 H new ATOM 0 HG2 ARG C 26 3.972 -1.295 6.251 1.00 0.98 H new ATOM 0 HG3 ARG C 26 4.275 -2.869 6.959 1.00 0.98 H new ATOM 0 HD2 ARG C 26 3.956 -2.331 3.976 1.00 0.95 H new ATOM 0 HD3 ARG C 26 5.490 -2.523 4.802 1.00 0.95 H new ATOM 0 HE ARG C 26 3.941 -4.813 5.423 1.00 1.64 H new ATOM 0 HH11 ARG C 26 5.355 -3.274 2.570 1.00 2.24 H new ATOM 0 HH12 ARG C 26 5.582 -4.806 1.721 1.00 2.24 H new ATOM 0 HH21 ARG C 26 4.252 -6.766 4.332 1.00 3.18 H new ATOM 0 HH22 ARG C 26 4.961 -6.774 2.714 1.00 3.18 H new ATOM 345 N CYS C 27 -0.296 -2.872 4.117 1.00 0.29 N ATOM 346 CA CYS C 27 -1.635 -3.407 3.994 1.00 0.24 C ATOM 347 C CYS C 27 -1.825 -4.514 5.024 1.00 0.24 C ATOM 348 O CYS C 27 -1.037 -5.450 5.091 1.00 0.30 O ATOM 349 CB CYS C 27 -1.902 -3.928 2.575 1.00 0.29 C ATOM 350 SG CYS C 27 -3.664 -4.110 2.205 1.00 0.37 S ATOM 0 H CYS C 27 0.325 -3.087 3.337 1.00 0.29 H new ATOM 0 HA CYS C 27 -2.353 -2.609 4.181 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.454 -3.245 1.853 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.409 -4.892 2.450 1.00 0.29 H new ATOM 0 HG CYS C 27 -3.866 -3.893 0.939 1.00 0.37 H new ATOM 355 N THR C 28 -2.851 -4.388 5.844 1.00 0.25 N ATOM 356 CA THR C 28 -3.103 -5.360 6.895 1.00 0.31 C ATOM 357 C THR C 28 -3.785 -6.614 6.337 1.00 0.33 C ATOM 358 O THR C 28 -3.979 -7.601 7.045 1.00 0.44 O ATOM 359 CB THR C 28 -3.947 -4.743 8.026 1.00 0.39 C ATOM 360 OG1 THR C 28 -4.073 -5.652 9.121 1.00 0.75 O ATOM 361 CG2 THR C 28 -5.315 -4.369 7.511 1.00 0.72 C ATOM 0 H THR C 28 -3.524 -3.623 5.804 1.00 0.25 H new ATOM 0 HA THR C 28 -2.139 -5.655 7.310 1.00 0.31 H new ATOM 0 HB THR C 28 -3.439 -3.845 8.378 1.00 0.39 H new ATOM 0 HG1 THR C 28 -3.939 -6.569 8.802 1.00 0.75 H new ATOM 0 HG21 THR C 28 -5.902 -3.934 8.320 1.00 0.72 H new ATOM 0 HG22 THR C 28 -5.214 -3.643 6.705 1.00 0.72 H new ATOM 0 HG23 THR C 28 -5.819 -5.260 7.136 1.00 0.72 H new ATOM 369 N HIS C 29 -4.135 -6.575 5.054 1.00 0.31 N ATOM 370 CA HIS C 29 -4.786 -7.714 4.414 1.00 0.36 C ATOM 371 C HIS C 29 -3.880 -8.375 3.378 1.00 0.34 C ATOM 372 O HIS C 29 -4.060 -9.548 3.051 1.00 0.40 O ATOM 373 CB HIS C 29 -6.102 -7.295 3.758 1.00 0.41 C ATOM 374 CG HIS C 29 -7.212 -7.035 4.730 1.00 0.68 C ATOM 375 ND1 HIS C 29 -7.586 -5.901 5.364 1.00 0.91 N flip ATOM 376 CD2 HIS C 29 -8.097 -8.006 5.139 1.00 1.16 C flip ATOM 377 CE1 HIS C 29 -8.681 -6.201 6.133 1.00 1.23 C flip ATOM 378 NE2 HIS C 29 -8.969 -7.479 5.978 1.00 1.43 N flip ATOM 0 H HIS C 29 -3.980 -5.774 4.442 1.00 0.31 H new ATOM 0 HA HIS C 29 -4.995 -8.442 5.198 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -5.931 -6.395 3.168 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.415 -8.076 3.065 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -8.081 -9.039 4.823 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -9.218 -5.506 6.761 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -9.736 -7.976 6.430 1.00 1.43 H new ATOM 387 N CYS C 30 -2.906 -7.634 2.865 1.00 0.29 N ATOM 388 CA CYS C 30 -1.997 -8.177 1.867 1.00 0.33 C ATOM 389 C CYS C 30 -0.635 -7.496 1.984 1.00 0.31 C ATOM 390 O CYS C 30 -0.399 -6.733 2.916 1.00 0.31 O ATOM 391 CB CYS C 30 -2.579 -8.007 0.452 1.00 0.42 C ATOM 392 SG CYS C 30 -2.234 -6.415 -0.334 1.00 0.79 S ATOM 0 H CYS C 30 -2.727 -6.663 3.122 1.00 0.29 H new ATOM 0 HA CYS C 30 -1.870 -9.244 2.047 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.186 -8.801 -0.183 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.659 -8.144 0.502 1.00 0.42 H new ATOM 0 HG CYS C 30 -2.654 -5.453 0.432 1.00 0.79 H new ATOM 397 N ALA C 31 0.247 -7.758 1.043 1.00 0.34 N ATOM 398 CA ALA C 31 1.590 -7.208 1.085 1.00 0.37 C ATOM 399 C ALA C 31 1.688 -5.977 0.198 1.00 0.36 C ATOM 400 O ALA C 31 1.536 -6.063 -1.023 1.00 0.42 O ATOM 401 CB ALA C 31 2.608 -8.256 0.659 1.00 0.47 C ATOM 0 H ALA C 31 0.059 -8.351 0.235 1.00 0.34 H new ATOM 0 HA ALA C 31 1.810 -6.912 2.111 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.609 -7.827 0.696 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.554 -9.111 1.333 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.391 -8.582 -0.358 1.00 0.47 H new ATOM 407 N ALA C 32 1.938 -4.833 0.819 1.00 0.32 N ATOM 408 CA ALA C 32 2.046 -3.576 0.100 1.00 0.35 C ATOM 409 C ALA C 32 2.689 -2.514 0.977 1.00 0.33 C ATOM 410 O ALA C 32 2.459 -2.478 2.188 1.00 0.40 O ATOM 411 CB ALA C 32 0.674 -3.108 -0.367 1.00 0.37 C ATOM 0 H ALA C 32 2.070 -4.752 1.827 1.00 0.32 H new ATOM 0 HA ALA C 32 2.677 -3.736 -0.774 1.00 0.35 H new ATOM 0 HB1 ALA C 32 0.775 -2.165 -0.904 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.240 -3.857 -1.029 1.00 0.37 H new ATOM 0 HB3 ALA C 32 0.024 -2.966 0.497 1.00 0.37 H new ATOM 417 N ALA C 33 3.498 -1.665 0.365 1.00 0.38 N ATOM 418 CA ALA C 33 4.135 -0.564 1.064 1.00 0.38 C ATOM 419 C ALA C 33 3.766 0.749 0.392 1.00 0.37 C ATOM 420 O ALA C 33 4.102 0.978 -0.770 1.00 0.42 O ATOM 421 CB ALA C 33 5.642 -0.748 1.087 1.00 0.45 C ATOM 0 H ALA C 33 3.730 -1.720 -0.627 1.00 0.38 H new ATOM 0 HA ALA C 33 3.782 -0.546 2.095 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.102 0.087 1.615 1.00 0.45 H new ATOM 0 HB2 ALA C 33 5.887 -1.680 1.597 1.00 0.45 H new ATOM 0 HB3 ALA C 33 6.020 -0.784 0.065 1.00 0.45 H new ATOM 427 N PHE C 34 3.065 1.602 1.116 1.00 0.34 N ATOM 428 CA PHE C 34 2.549 2.837 0.550 1.00 0.36 C ATOM 429 C PHE C 34 2.369 3.884 1.634 1.00 0.32 C ATOM 430 O PHE C 34 2.365 3.564 2.815 1.00 0.36 O ATOM 431 CB PHE C 34 1.206 2.567 -0.137 1.00 0.45 C ATOM 432 CG PHE C 34 0.178 1.947 0.774 1.00 0.47 C ATOM 433 CD1 PHE C 34 0.090 0.570 0.904 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.698 2.742 1.495 1.00 0.50 C ATOM 435 CE1 PHE C 34 -0.850 -0.002 1.739 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.639 2.176 2.330 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.716 0.802 2.452 1.00 0.61 C ATOM 0 H PHE C 34 2.839 1.462 2.101 1.00 0.34 H new ATOM 0 HA PHE C 34 3.264 3.213 -0.182 1.00 0.36 H new ATOM 0 HB2 PHE C 34 0.813 3.505 -0.530 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.369 1.908 -0.989 1.00 0.45 H new ATOM 0 HD1 PHE C 34 0.764 -0.063 0.346 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.644 3.817 1.402 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -0.907 -1.076 1.834 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.315 2.807 2.888 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.453 0.358 3.105 1.00 0.61 H new ATOM 447 N HIS C 35 2.226 5.134 1.235 1.00 0.32 N ATOM 448 CA HIS C 35 1.921 6.192 2.186 1.00 0.32 C ATOM 449 C HIS C 35 0.444 6.526 2.129 1.00 0.33 C ATOM 450 O HIS C 35 -0.164 6.443 1.055 1.00 0.36 O ATOM 451 CB HIS C 35 2.730 7.460 1.908 1.00 0.33 C ATOM 452 CG HIS C 35 4.204 7.302 2.083 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.081 7.829 1.177 1.00 0.42 N ATOM 454 CD2 HIS C 35 4.899 6.697 3.073 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.289 7.540 1.626 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.231 6.852 2.781 1.00 0.42 N ATOM 0 H HIS C 35 2.315 5.442 0.267 1.00 0.32 H new ATOM 0 HA HIS C 35 2.189 5.826 3.177 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.531 7.787 0.888 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.381 8.252 2.571 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.484 6.188 3.931 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.206 7.820 1.130 1.00 0.42 H new ATOM 0 HE2 HIS C 35 7.021 6.513 3.331 1.00 0.42 H new ATOM 464 N TRP C 36 -0.129 6.883 3.267 1.00 0.33 N ATOM 465 CA TRP C 36 -1.528 7.288 3.321 1.00 0.34 C ATOM 466 C TRP C 36 -1.813 8.392 2.306 1.00 0.28 C ATOM 467 O TRP C 36 -2.679 8.241 1.448 1.00 0.37 O ATOM 468 CB TRP C 36 -1.897 7.768 4.729 1.00 0.47 C ATOM 469 CG TRP C 36 -3.305 8.281 4.838 1.00 0.47 C ATOM 470 CD1 TRP C 36 -3.695 9.575 5.031 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.508 7.511 4.746 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.066 9.655 5.070 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.588 8.402 4.895 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.777 6.155 4.553 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -6.913 7.977 4.855 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -6.092 5.735 4.515 1.00 0.66 C ATOM 477 CH2 TRP C 36 -7.145 6.643 4.664 1.00 0.68 C ATOM 0 H TRP C 36 0.351 6.901 4.167 1.00 0.33 H new ATOM 0 HA TRP C 36 -2.138 6.419 3.073 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -1.763 6.945 5.431 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.207 8.557 5.028 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -3.023 10.414 5.138 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -5.607 10.509 5.207 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.971 5.446 4.435 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -7.728 8.676 4.971 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -6.311 4.688 4.368 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -8.163 6.283 4.627 1.00 0.68 H new ATOM 488 N ARG C 37 -1.031 9.466 2.372 1.00 0.35 N ATOM 489 CA ARG C 37 -1.266 10.654 1.550 1.00 0.44 C ATOM 490 C ARG C 37 -0.966 10.400 0.075 1.00 0.41 C ATOM 491 O ARG C 37 -1.428 11.134 -0.798 1.00 0.51 O ATOM 492 CB ARG C 37 -0.425 11.816 2.070 1.00 0.61 C ATOM 493 CG ARG C 37 -0.791 12.228 3.483 1.00 0.70 C ATOM 494 CD ARG C 37 0.228 13.184 4.069 1.00 1.05 C ATOM 495 NE ARG C 37 -0.077 13.516 5.460 1.00 1.72 N ATOM 496 CZ ARG C 37 0.833 13.571 6.433 1.00 2.32 C ATOM 497 NH1 ARG C 37 2.108 13.290 6.174 1.00 2.37 N ATOM 498 NH2 ARG C 37 0.468 13.902 7.667 1.00 3.33 N ATOM 0 H ARG C 37 -0.223 9.540 2.990 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.324 10.906 1.624 1.00 0.44 H new ATOM 0 HB2 ARG C 37 0.628 11.537 2.040 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -0.547 12.671 1.405 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -1.774 12.699 3.482 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -0.863 11.342 4.113 1.00 0.70 H new ATOM 0 HD2 ARG C 37 1.221 12.738 4.011 1.00 1.05 H new ATOM 0 HD3 ARG C 37 0.254 14.097 3.474 1.00 1.05 H new ATOM 0 HE ARG C 37 -1.047 13.718 5.701 1.00 1.72 H new ATOM 0 HH11 ARG C 37 2.391 13.032 5.229 1.00 2.37 H new ATOM 0 HH12 ARG C 37 2.802 13.333 6.921 1.00 2.37 H new ATOM 0 HH21 ARG C 37 -0.509 14.114 7.870 1.00 3.33 H new ATOM 0 HH22 ARG C 37 1.165 13.944 8.411 1.00 3.33 H new ATOM 512 N CYS C 38 -0.192 9.362 -0.201 1.00 0.37 N ATOM 513 CA CYS C 38 0.111 8.987 -1.574 1.00 0.36 C ATOM 514 C CYS C 38 -1.079 8.261 -2.206 1.00 0.36 C ATOM 515 O CYS C 38 -1.199 8.179 -3.428 1.00 0.42 O ATOM 516 CB CYS C 38 1.389 8.145 -1.634 1.00 0.34 C ATOM 517 SG CYS C 38 2.886 9.099 -1.273 1.00 0.54 S ATOM 0 H CYS C 38 0.237 8.765 0.506 1.00 0.37 H new ATOM 0 HA CYS C 38 0.290 9.892 -2.154 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.309 7.323 -0.923 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.478 7.701 -2.626 1.00 0.34 H new ATOM 0 HG CYS C 38 3.927 8.457 -1.715 1.00 0.54 H new ATOM 522 N HIS C 39 -1.950 7.717 -1.367 1.00 0.35 N ATOM 523 CA HIS C 39 -3.168 7.069 -1.843 1.00 0.39 C ATOM 524 C HIS C 39 -4.375 7.971 -1.628 1.00 0.46 C ATOM 525 O HIS C 39 -5.146 8.239 -2.551 1.00 0.61 O ATOM 526 CB HIS C 39 -3.389 5.735 -1.126 1.00 0.43 C ATOM 527 CG HIS C 39 -2.554 4.615 -1.654 1.00 0.44 C ATOM 528 ND1 HIS C 39 -1.545 4.606 -2.557 1.00 0.55 N flip ATOM 529 CD2 HIS C 39 -2.729 3.307 -1.265 1.00 0.53 C flip ATOM 530 CE1 HIS C 39 -1.134 3.304 -2.697 1.00 0.59 C flip ATOM 531 NE2 HIS C 39 -1.865 2.544 -1.904 1.00 0.56 N flip ATOM 0 H HIS C 39 -1.837 7.711 -0.353 1.00 0.35 H new ATOM 0 HA HIS C 39 -3.051 6.881 -2.910 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -3.175 5.865 -0.065 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -4.441 5.460 -1.208 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -3.459 2.960 -0.549 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -0.344 2.959 -3.348 1.00 0.59 H new ATOM 0 HE2 HIS C 39 -1.776 1.533 -1.802 1.00 0.56 H new ATOM 540 N PHE C 40 -4.525 8.435 -0.402 1.00 0.41 N ATOM 541 CA PHE C 40 -5.642 9.274 -0.015 1.00 0.49 C ATOM 542 C PHE C 40 -5.132 10.667 0.327 1.00 0.54 C ATOM 543 O PHE C 40 -4.232 10.810 1.150 1.00 0.72 O ATOM 544 CB PHE C 40 -6.355 8.676 1.206 1.00 0.51 C ATOM 545 CG PHE C 40 -6.852 7.269 1.010 1.00 0.56 C ATOM 546 CD1 PHE C 40 -5.986 6.191 1.110 1.00 0.55 C ATOM 547 CD2 PHE C 40 -8.187 7.024 0.741 1.00 0.71 C ATOM 548 CE1 PHE C 40 -6.442 4.898 0.941 1.00 0.66 C ATOM 549 CE2 PHE C 40 -8.649 5.732 0.570 1.00 0.80 C ATOM 550 CZ PHE C 40 -7.775 4.669 0.670 1.00 0.77 C ATOM 0 H PHE C 40 -3.872 8.239 0.357 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.348 9.333 -0.844 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.671 8.692 2.054 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.200 9.314 1.466 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -4.941 6.364 1.323 1.00 0.55 H new ATOM 0 HD2 PHE C 40 -8.876 7.852 0.664 1.00 0.71 H new ATOM 0 HE1 PHE C 40 -5.756 4.068 1.021 1.00 0.66 H new ATOM 0 HE2 PHE C 40 -9.693 5.555 0.358 1.00 0.80 H new ATOM 0 HZ PHE C 40 -8.134 3.659 0.536 1.00 0.77 H new ATOM 560 N PRO C 41 -5.687 11.707 -0.314 1.00 0.89 N ATOM 561 CA PRO C 41 -5.309 13.096 -0.041 1.00 1.04 C ATOM 562 C PRO C 41 -5.389 13.421 1.444 1.00 1.30 C ATOM 563 O PRO C 41 -6.225 12.872 2.167 1.00 1.93 O ATOM 564 CB PRO C 41 -6.342 13.906 -0.825 1.00 1.81 C ATOM 565 CG PRO C 41 -6.768 13.003 -1.926 1.00 2.12 C ATOM 566 CD PRO C 41 -6.722 11.615 -1.354 1.00 1.43 C ATOM 0 HA PRO C 41 -4.280 13.310 -0.330 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -7.185 14.189 -0.195 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -5.911 14.829 -1.213 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -7.772 13.252 -2.270 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -6.105 13.094 -2.786 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -7.685 11.321 -0.937 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -6.464 10.876 -2.113 1.00 1.43 H new ATOM 574 N ALA C 42 -4.520 14.326 1.877 1.00 1.64 N ATOM 575 CA ALA C 42 -4.340 14.652 3.294 1.00 2.34 C ATOM 576 C ALA C 42 -5.631 15.115 3.967 1.00 1.92 C ATOM 577 O ALA C 42 -5.727 15.111 5.196 1.00 2.41 O ATOM 578 CB ALA C 42 -3.262 15.713 3.451 1.00 3.30 C ATOM 0 H ALA C 42 -3.914 14.860 1.254 1.00 1.64 H new ATOM 0 HA ALA C 42 -4.034 13.733 3.794 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -3.135 15.949 4.508 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -2.321 15.338 3.047 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -3.556 16.613 2.911 1.00 3.30 H new ATOM 584 N GLY C 43 -6.614 15.517 3.167 1.00 1.37 N ATOM 585 CA GLY C 43 -7.910 15.898 3.704 1.00 1.46 C ATOM 586 C GLY C 43 -8.730 14.697 4.153 1.00 1.21 C ATOM 587 O GLY C 43 -9.844 14.846 4.660 1.00 1.41 O ATOM 0 H GLY C 43 -6.536 15.586 2.152 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -7.766 16.572 4.549 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -8.466 16.451 2.946 1.00 1.46 H new ATOM 591 N THR C 44 -8.182 13.505 3.956 1.00 0.90 N ATOM 592 CA THR C 44 -8.833 12.273 4.372 1.00 0.76 C ATOM 593 C THR C 44 -8.247 11.794 5.699 1.00 0.65 C ATOM 594 O THR C 44 -7.041 11.908 5.924 1.00 0.73 O ATOM 595 CB THR C 44 -8.655 11.175 3.302 1.00 0.83 C ATOM 596 OG1 THR C 44 -8.864 11.737 1.998 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.632 10.028 3.526 1.00 0.99 C ATOM 0 H THR C 44 -7.278 13.367 3.505 1.00 0.90 H new ATOM 0 HA THR C 44 -9.897 12.473 4.496 1.00 0.76 H new ATOM 0 HB THR C 44 -7.641 10.782 3.379 1.00 0.83 H new ATOM 0 HG1 THR C 44 -8.063 12.229 1.722 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.484 9.269 2.758 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.458 9.589 4.508 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.654 10.404 3.472 1.00 0.99 H new ATOM 605 N SER C 45 -9.093 11.253 6.567 1.00 0.67 N ATOM 606 CA SER C 45 -8.661 10.830 7.891 1.00 0.69 C ATOM 607 C SER C 45 -8.155 9.393 7.873 1.00 0.61 C ATOM 608 O SER C 45 -8.861 8.474 7.445 1.00 0.66 O ATOM 609 CB SER C 45 -9.816 10.964 8.884 1.00 0.91 C ATOM 610 OG SER C 45 -10.303 12.296 8.920 1.00 1.60 O ATOM 0 H SER C 45 -10.083 11.097 6.377 1.00 0.67 H new ATOM 0 HA SER C 45 -7.839 11.475 8.202 1.00 0.69 H new ATOM 0 HB2 SER C 45 -10.622 10.286 8.604 1.00 0.91 H new ATOM 0 HB3 SER C 45 -9.482 10.668 9.878 1.00 0.91 H new ATOM 0 HG SER C 45 -11.042 12.357 9.561 1.00 1.60 H new ATOM 616 N ARG C 46 -6.922 9.212 8.329 1.00 0.66 N ATOM 617 CA ARG C 46 -6.306 7.897 8.394 1.00 0.70 C ATOM 618 C ARG C 46 -6.794 7.138 9.623 1.00 0.82 C ATOM 619 O ARG C 46 -6.767 7.668 10.735 1.00 0.97 O ATOM 620 CB ARG C 46 -4.778 8.026 8.437 1.00 0.86 C ATOM 621 CG ARG C 46 -4.063 6.688 8.540 1.00 1.10 C ATOM 622 CD ARG C 46 -2.551 6.837 8.516 1.00 1.09 C ATOM 623 NE ARG C 46 -2.028 7.534 9.694 1.00 1.43 N ATOM 624 CZ ARG C 46 -1.249 6.957 10.615 1.00 1.76 C ATOM 625 NH1 ARG C 46 -1.039 5.645 10.592 1.00 1.65 N ATOM 626 NH2 ARG C 46 -0.709 7.687 11.583 1.00 2.68 N ATOM 0 H ARG C 46 -6.325 9.969 8.662 1.00 0.66 H new ATOM 0 HA ARG C 46 -6.591 7.341 7.501 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -4.439 8.543 7.539 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -4.497 8.647 9.288 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -4.362 6.189 9.462 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -4.376 6.047 7.715 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -2.095 5.849 8.452 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -2.259 7.382 7.618 1.00 1.09 H new ATOM 0 HE ARG C 46 -2.272 8.516 9.819 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -1.473 5.072 9.869 1.00 1.65 H new ATOM 0 HH12 ARG C 46 -0.444 5.211 11.298 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -0.888 8.690 11.625 1.00 2.68 H new ATOM 0 HH22 ARG C 46 -0.115 7.245 12.284 1.00 2.68 H new ATOM 640 N PRO C 47 -7.254 5.892 9.436 1.00 0.82 N ATOM 641 CA PRO C 47 -7.673 5.033 10.546 1.00 1.01 C ATOM 642 C PRO C 47 -6.488 4.646 11.425 1.00 1.13 C ATOM 643 O PRO C 47 -5.341 4.622 10.969 1.00 1.14 O ATOM 644 CB PRO C 47 -8.254 3.799 9.847 1.00 1.02 C ATOM 645 CG PRO C 47 -7.620 3.785 8.499 1.00 0.83 C ATOM 646 CD PRO C 47 -7.404 5.225 8.131 1.00 0.70 C ATOM 0 HA PRO C 47 -8.385 5.525 11.209 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -8.025 2.888 10.400 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -9.340 3.862 9.772 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -6.676 3.241 8.517 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -8.261 3.288 7.771 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.517 5.352 7.510 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -8.247 5.627 7.569 1.00 0.70 H new ATOM 654 N GLY C 48 -6.767 4.351 12.685 1.00 1.31 N ATOM 655 CA GLY C 48 -5.712 4.025 13.623 1.00 1.49 C ATOM 656 C GLY C 48 -5.347 2.557 13.601 1.00 1.61 C ATOM 657 O GLY C 48 -4.354 2.150 14.205 1.00 1.90 O ATOM 0 H GLY C 48 -7.709 4.331 13.077 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -4.828 4.619 13.391 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -6.027 4.302 14.629 1.00 1.49 H new ATOM 661 N THR C 49 -6.153 1.763 12.916 1.00 1.53 N ATOM 662 CA THR C 49 -5.895 0.339 12.788 1.00 1.70 C ATOM 663 C THR C 49 -5.113 0.042 11.507 1.00 1.25 C ATOM 664 O THR C 49 -4.479 0.940 10.942 1.00 1.89 O ATOM 665 CB THR C 49 -7.214 -0.457 12.809 1.00 2.25 C ATOM 666 OG1 THR C 49 -8.170 0.151 11.928 1.00 2.72 O ATOM 667 CG2 THR C 49 -7.783 -0.519 14.219 1.00 2.75 C ATOM 0 H THR C 49 -6.995 2.083 12.438 1.00 1.53 H new ATOM 0 HA THR C 49 -5.290 0.027 13.639 1.00 1.70 H new ATOM 0 HB THR C 49 -7.006 -1.472 12.471 1.00 2.25 H new ATOM 0 HG1 THR C 49 -9.005 -0.362 11.946 1.00 2.72 H new ATOM 0 HG21 THR C 49 -8.714 -1.086 14.211 1.00 2.75 H new ATOM 0 HG22 THR C 49 -7.067 -1.008 14.879 1.00 2.75 H new ATOM 0 HG23 THR C 49 -7.976 0.492 14.578 1.00 2.75 H new ATOM 675 N GLY C 50 -5.147 -1.210 11.062 1.00 0.82 N ATOM 676 CA GLY C 50 -4.423 -1.601 9.869 1.00 0.74 C ATOM 677 C GLY C 50 -4.910 -0.887 8.624 1.00 0.57 C ATOM 678 O GLY C 50 -6.108 -0.625 8.473 1.00 0.60 O ATOM 0 H GLY C 50 -5.667 -1.964 11.511 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -3.362 -1.394 10.009 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -4.521 -2.677 9.727 1.00 0.74 H new ATOM 682 N LEU C 51 -3.981 -0.568 7.736 1.00 0.50 N ATOM 683 CA LEU C 51 -4.305 0.147 6.513 1.00 0.41 C ATOM 684 C LEU C 51 -4.619 -0.835 5.384 1.00 0.32 C ATOM 685 O LEU C 51 -4.033 -1.916 5.303 1.00 0.33 O ATOM 686 CB LEU C 51 -3.130 1.051 6.112 1.00 0.50 C ATOM 687 CG LEU C 51 -3.495 2.485 5.700 1.00 0.57 C ATOM 688 CD1 LEU C 51 -4.440 2.498 4.511 1.00 0.87 C ATOM 689 CD2 LEU C 51 -4.106 3.237 6.871 1.00 0.86 C ATOM 0 H LEU C 51 -2.992 -0.795 7.841 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.187 0.762 6.691 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -2.433 1.101 6.949 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.601 0.580 5.284 1.00 0.50 H new ATOM 0 HG LEU C 51 -2.575 2.988 5.401 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -4.677 3.528 4.246 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -3.964 2.006 3.663 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -5.357 1.969 4.770 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -4.358 4.251 6.560 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -5.009 2.724 7.202 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -3.390 3.276 7.692 1.00 0.86 H new ATOM 701 N ARG C 52 -5.559 -0.464 4.532 1.00 0.32 N ATOM 702 CA ARG C 52 -5.874 -1.244 3.348 1.00 0.33 C ATOM 703 C ARG C 52 -5.326 -0.553 2.109 1.00 0.32 C ATOM 704 O ARG C 52 -5.488 0.655 1.939 1.00 0.42 O ATOM 705 CB ARG C 52 -7.387 -1.415 3.215 1.00 0.48 C ATOM 706 CG ARG C 52 -8.016 -2.219 4.339 1.00 0.66 C ATOM 707 CD ARG C 52 -9.532 -2.147 4.285 1.00 0.79 C ATOM 708 NE ARG C 52 -10.009 -0.772 4.405 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.226 -0.371 4.046 1.00 1.77 C ATOM 710 NH1 ARG C 52 -12.093 -1.240 3.538 1.00 1.77 N ATOM 711 NH2 ARG C 52 -11.574 0.900 4.194 1.00 2.65 N ATOM 0 H ARG C 52 -6.122 0.380 4.640 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.413 -2.227 3.445 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -7.853 -0.430 3.181 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.606 -1.904 2.265 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.696 -3.259 4.269 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -7.665 -1.842 5.300 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.884 -2.574 3.346 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -9.954 -2.751 5.088 1.00 0.79 H new ATOM 0 HE ARG C 52 -9.370 -0.076 4.788 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.827 -2.218 3.422 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -13.025 -0.929 3.264 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -10.909 1.569 4.583 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -12.507 1.209 3.919 1.00 2.65 H new ATOM 725 N CYS C 53 -4.664 -1.312 1.249 1.00 0.33 N ATOM 726 CA CYS C 53 -4.188 -0.772 -0.013 1.00 0.41 C ATOM 727 C CYS C 53 -5.383 -0.557 -0.937 1.00 0.45 C ATOM 728 O CYS C 53 -6.456 -1.094 -0.666 1.00 0.47 O ATOM 729 CB CYS C 53 -3.168 -1.715 -0.659 1.00 0.47 C ATOM 730 SG CYS C 53 -3.894 -3.183 -1.420 1.00 0.49 S ATOM 0 H CYS C 53 -4.446 -2.297 1.401 1.00 0.33 H new ATOM 0 HA CYS C 53 -3.688 0.180 0.165 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -2.611 -1.165 -1.417 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.450 -2.030 0.099 1.00 0.47 H new ATOM 0 HG CYS C 53 -3.271 -4.243 -0.999 1.00 0.49 H new ATOM 735 N ARG C 54 -5.215 0.201 -2.018 1.00 0.58 N ATOM 736 CA ARG C 54 -6.356 0.596 -2.851 1.00 0.68 C ATOM 737 C ARG C 54 -7.151 -0.620 -3.331 1.00 0.64 C ATOM 738 O ARG C 54 -8.380 -0.578 -3.404 1.00 0.68 O ATOM 739 CB ARG C 54 -5.904 1.448 -4.043 1.00 0.87 C ATOM 740 CG ARG C 54 -4.958 0.743 -5.001 1.00 1.28 C ATOM 741 CD ARG C 54 -4.552 1.658 -6.144 1.00 1.82 C ATOM 742 NE ARG C 54 -3.624 1.008 -7.065 1.00 2.43 N ATOM 743 CZ ARG C 54 -3.147 1.582 -8.168 1.00 3.20 C ATOM 744 NH1 ARG C 54 -3.528 2.808 -8.508 1.00 3.47 N ATOM 745 NH2 ARG C 54 -2.293 0.924 -8.937 1.00 4.09 N ATOM 0 H ARG C 54 -4.312 0.552 -2.338 1.00 0.58 H new ATOM 0 HA ARG C 54 -7.014 1.201 -2.228 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -6.785 1.772 -4.596 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -5.416 2.347 -3.666 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -4.070 0.413 -4.462 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -5.439 -0.150 -5.400 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -5.442 1.973 -6.689 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -4.090 2.559 -5.740 1.00 1.82 H new ATOM 0 HE ARG C 54 -3.323 0.057 -6.851 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -4.191 3.317 -7.923 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -3.158 3.241 -9.354 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -2.002 -0.020 -8.684 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -1.926 1.361 -9.782 1.00 4.09 H new ATOM 759 N SER C 55 -6.449 -1.710 -3.616 1.00 0.62 N ATOM 760 CA SER C 55 -7.085 -2.932 -4.079 1.00 0.65 C ATOM 761 C SER C 55 -7.979 -3.535 -2.989 1.00 0.60 C ATOM 762 O SER C 55 -9.151 -3.824 -3.226 1.00 0.68 O ATOM 763 CB SER C 55 -6.012 -3.932 -4.505 1.00 0.72 C ATOM 764 OG SER C 55 -5.072 -3.319 -5.374 1.00 1.54 O ATOM 0 H SER C 55 -5.434 -1.770 -3.533 1.00 0.62 H new ATOM 0 HA SER C 55 -7.719 -2.696 -4.934 1.00 0.65 H new ATOM 0 HB2 SER C 55 -5.501 -4.322 -3.625 1.00 0.72 H new ATOM 0 HB3 SER C 55 -6.477 -4.781 -5.005 1.00 0.72 H new ATOM 0 HG SER C 55 -4.392 -3.974 -5.635 1.00 1.54 H new ATOM 770 N CYS C 56 -7.430 -3.702 -1.790 1.00 0.52 N ATOM 771 CA CYS C 56 -8.187 -4.273 -0.675 1.00 0.54 C ATOM 772 C CYS C 56 -9.231 -3.281 -0.151 1.00 0.61 C ATOM 773 O CYS C 56 -10.170 -3.662 0.543 1.00 0.72 O ATOM 774 CB CYS C 56 -7.248 -4.688 0.462 1.00 0.50 C ATOM 775 SG CYS C 56 -6.011 -5.928 0.001 1.00 0.65 S ATOM 0 H CYS C 56 -6.467 -3.452 -1.563 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.705 -5.157 -1.047 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.734 -3.801 0.834 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.846 -5.078 1.286 1.00 0.50 H new ATOM 0 HG CYS C 56 -4.889 -5.666 0.603 1.00 0.65 H new ATOM 780 N SER C 57 -9.058 -2.009 -0.488 1.00 0.62 N ATOM 781 CA SER C 57 -9.973 -0.963 -0.050 1.00 0.74 C ATOM 782 C SER C 57 -11.243 -0.959 -0.901 1.00 0.89 C ATOM 783 O SER C 57 -12.247 -0.347 -0.538 1.00 1.13 O ATOM 784 CB SER C 57 -9.274 0.401 -0.123 1.00 0.78 C ATOM 785 OG SER C 57 -10.127 1.458 0.290 1.00 1.25 O ATOM 0 H SER C 57 -8.287 -1.676 -1.067 1.00 0.62 H new ATOM 0 HA SER C 57 -10.261 -1.161 0.982 1.00 0.74 H new ATOM 0 HB2 SER C 57 -8.384 0.386 0.506 1.00 0.78 H new ATOM 0 HB3 SER C 57 -8.940 0.583 -1.144 1.00 0.78 H new ATOM 0 HG SER C 57 -9.645 2.309 0.231 1.00 1.25 H new ATOM 791 N GLY C 58 -11.202 -1.655 -2.026 1.00 0.86 N ATOM 792 CA GLY C 58 -12.349 -1.699 -2.904 1.00 1.06 C ATOM 793 C GLY C 58 -12.381 -2.961 -3.729 1.00 1.50 C ATOM 794 O GLY C 58 -11.683 -3.067 -4.736 1.00 2.19 O ATOM 0 H GLY C 58 -10.395 -2.190 -2.346 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -13.262 -1.630 -2.312 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -12.332 -0.833 -3.566 1.00 1.06 H new