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 1:sc= 1.78 USER MOD Set 1.2: C 30 CYS SG : rot 140:sc= -0.172 USER MOD Set 1.3: C 53 CYS SG : rot -52:sc= 0.51 USER MOD Set 1.4: C 56 CYS SG : rot 148:sc= 0.0688 USER MOD Set 2.1: C 15 CYS SG : rot -134:sc= 0.35 USER MOD Set 2.2: C 18 CYS SG : rot 141:sc= 1.05 USER MOD Set 2.3: C 35 HIS : no HD1:sc= 0.278 K(o=-2.5,f=-6.5!) USER MOD Set 2.4: C 38 CYS SG : rot -142:sc= -4.2! USER MOD Single : C 22 THR OG1 : rot 180:sc= 0 USER MOD Single : C 28 THR OG1 : rot -42:sc= 0.354 USER MOD Single : C 29 HIS : no HD1:sc= -0.251 X(o=-0.25,f=0) USER MOD Single : C 39 HIS : no HD1:sc= -0.0178 X(o=-0.018,f=0) USER MOD Single : C 44 THR OG1 : rot -170:sc= -0.998 USER MOD Single : C 45 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0.0153 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot -167:sc= 1.33 USER MOD ----------------------------------------------------------------- ATOM 167 N ARG C 14 8.934 0.379 -0.209 1.00 1.06 N ATOM 168 CA ARG C 14 9.121 1.694 -0.806 1.00 0.77 C ATOM 169 C ARG C 14 7.814 2.153 -1.434 1.00 0.65 C ATOM 170 O ARG C 14 7.190 1.405 -2.183 1.00 0.73 O ATOM 171 CB ARG C 14 10.226 1.657 -1.873 1.00 0.75 C ATOM 172 CG ARG C 14 11.599 1.302 -1.325 1.00 1.01 C ATOM 173 CD ARG C 14 12.633 1.128 -2.423 1.00 1.12 C ATOM 174 NE ARG C 14 13.905 0.653 -1.881 1.00 1.74 N ATOM 175 CZ ARG C 14 14.921 0.209 -2.620 1.00 2.20 C ATOM 176 NH1 ARG C 14 14.841 0.205 -3.945 1.00 2.19 N ATOM 177 NH2 ARG C 14 16.024 -0.229 -2.027 1.00 3.18 N ATOM 0 HA ARG C 14 9.421 2.393 -0.026 1.00 0.77 H new ATOM 0 HB2 ARG C 14 9.953 0.932 -2.640 1.00 0.75 H new ATOM 0 HB3 ARG C 14 10.280 2.631 -2.360 1.00 0.75 H new ATOM 0 HG2 ARG C 14 11.928 2.084 -0.641 1.00 1.01 H new ATOM 0 HG3 ARG C 14 11.529 0.381 -0.746 1.00 1.01 H new ATOM 0 HD2 ARG C 14 12.264 0.420 -3.165 1.00 1.12 H new ATOM 0 HD3 ARG C 14 12.785 2.077 -2.936 1.00 1.12 H new ATOM 0 HE ARG C 14 14.023 0.662 -0.868 1.00 1.74 H new ATOM 0 HH11 ARG C 14 13.997 0.544 -4.406 1.00 2.19 H new ATOM 0 HH12 ARG C 14 15.624 -0.137 -4.502 1.00 2.19 H new ATOM 0 HH21 ARG C 14 16.092 -0.225 -1.009 1.00 3.18 H new ATOM 0 HH22 ARG C 14 16.804 -0.570 -2.589 1.00 3.18 H new ATOM 191 N CYS C 15 7.395 3.368 -1.111 1.00 0.53 N ATOM 192 CA CYS C 15 6.180 3.934 -1.676 1.00 0.46 C ATOM 193 C CYS C 15 6.324 4.056 -3.183 1.00 0.42 C ATOM 194 O CYS C 15 7.124 4.849 -3.664 1.00 0.40 O ATOM 195 CB CYS C 15 5.906 5.306 -1.051 1.00 0.46 C ATOM 196 SG CYS C 15 4.534 6.234 -1.788 1.00 0.48 S ATOM 0 H CYS C 15 7.881 3.982 -0.458 1.00 0.53 H new ATOM 0 HA CYS C 15 5.338 3.277 -1.457 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.701 5.169 0.011 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.812 5.908 -1.126 1.00 0.46 H new ATOM 0 HG CYS C 15 4.898 7.467 -1.980 1.00 0.48 H new ATOM 201 N GLY C 16 5.544 3.270 -3.918 1.00 0.56 N ATOM 202 CA GLY C 16 5.655 3.235 -5.369 1.00 0.65 C ATOM 203 C GLY C 16 5.430 4.589 -6.013 1.00 0.54 C ATOM 204 O GLY C 16 5.902 4.850 -7.121 1.00 0.61 O ATOM 0 H GLY C 16 4.831 2.651 -3.533 1.00 0.56 H new ATOM 0 HA2 GLY C 16 6.644 2.868 -5.643 1.00 0.65 H new ATOM 0 HA3 GLY C 16 4.930 2.525 -5.766 1.00 0.65 H new ATOM 208 N VAL C 17 4.716 5.454 -5.310 1.00 0.52 N ATOM 209 CA VAL C 17 4.428 6.792 -5.803 1.00 0.65 C ATOM 210 C VAL C 17 5.629 7.721 -5.612 1.00 0.66 C ATOM 211 O VAL C 17 5.870 8.615 -6.422 1.00 0.86 O ATOM 212 CB VAL C 17 3.200 7.388 -5.082 1.00 0.78 C ATOM 213 CG1 VAL C 17 2.823 8.740 -5.667 1.00 1.04 C ATOM 214 CG2 VAL C 17 2.022 6.428 -5.149 1.00 0.94 C ATOM 0 H VAL C 17 4.323 5.252 -4.391 1.00 0.52 H new ATOM 0 HA VAL C 17 4.214 6.708 -6.868 1.00 0.65 H new ATOM 0 HB VAL C 17 3.465 7.538 -4.035 1.00 0.78 H new ATOM 0 HG11 VAL C 17 1.955 9.135 -5.140 1.00 1.04 H new ATOM 0 HG12 VAL C 17 3.660 9.430 -5.557 1.00 1.04 H new ATOM 0 HG13 VAL C 17 2.584 8.625 -6.724 1.00 1.04 H new ATOM 0 HG21 VAL C 17 1.166 6.866 -4.635 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.763 6.242 -6.191 1.00 0.94 H new ATOM 0 HG23 VAL C 17 2.291 5.487 -4.668 1.00 0.94 H new ATOM 224 N CYS C 18 6.394 7.492 -4.552 1.00 0.55 N ATOM 225 CA CYS C 18 7.498 8.382 -4.205 1.00 0.70 C ATOM 226 C CYS C 18 8.859 7.767 -4.529 1.00 0.68 C ATOM 227 O CYS C 18 9.714 8.412 -5.134 1.00 0.84 O ATOM 228 CB CYS C 18 7.437 8.746 -2.720 1.00 0.82 C ATOM 229 SG CYS C 18 5.971 9.688 -2.251 1.00 0.82 S ATOM 0 H CYS C 18 6.272 6.701 -3.919 1.00 0.55 H new ATOM 0 HA CYS C 18 7.388 9.282 -4.810 1.00 0.70 H new ATOM 0 HB2 CYS C 18 7.471 7.830 -2.131 1.00 0.82 H new ATOM 0 HB3 CYS C 18 8.325 9.324 -2.462 1.00 0.82 H new ATOM 0 HG CYS C 18 5.548 9.283 -1.090 1.00 0.82 H new ATOM 234 N GLY C 19 9.046 6.519 -4.128 1.00 0.60 N ATOM 235 CA GLY C 19 10.337 5.875 -4.261 1.00 0.67 C ATOM 236 C GLY C 19 10.982 5.643 -2.910 1.00 0.68 C ATOM 237 O GLY C 19 11.825 4.760 -2.755 1.00 0.77 O ATOM 0 H GLY C 19 8.321 5.936 -3.710 1.00 0.60 H new ATOM 0 HA2 GLY C 19 10.218 4.922 -4.777 1.00 0.67 H new ATOM 0 HA3 GLY C 19 10.991 6.492 -4.877 1.00 0.67 H new ATOM 241 N ASP C 20 10.568 6.436 -1.928 1.00 0.70 N ATOM 242 CA ASP C 20 11.124 6.360 -0.580 1.00 0.70 C ATOM 243 C ASP C 20 10.346 5.372 0.278 1.00 0.52 C ATOM 244 O ASP C 20 9.153 5.148 0.057 1.00 0.44 O ATOM 245 CB ASP C 20 11.092 7.737 0.090 1.00 0.80 C ATOM 246 CG ASP C 20 11.848 8.790 -0.690 1.00 1.30 C ATOM 247 OD1 ASP C 20 13.061 8.955 -0.445 1.00 1.40 O ATOM 248 OD2 ASP C 20 11.237 9.449 -1.559 1.00 2.10 O ATOM 0 H ASP C 20 9.843 7.145 -2.041 1.00 0.70 H new ATOM 0 HA ASP C 20 12.155 6.019 -0.668 1.00 0.70 H new ATOM 0 HB2 ASP C 20 10.056 8.054 0.208 1.00 0.80 H new ATOM 0 HB3 ASP C 20 11.517 7.658 1.091 1.00 0.80 H new ATOM 253 N GLY C 21 11.025 4.791 1.256 1.00 0.55 N ATOM 254 CA GLY C 21 10.377 3.876 2.175 1.00 0.51 C ATOM 255 C GLY C 21 10.227 4.479 3.558 1.00 0.45 C ATOM 256 O GLY C 21 9.820 3.800 4.500 1.00 0.51 O ATOM 0 H GLY C 21 12.019 4.938 1.431 1.00 0.55 H new ATOM 0 HA2 GLY C 21 9.394 3.607 1.787 1.00 0.51 H new ATOM 0 HA3 GLY C 21 10.957 2.955 2.241 1.00 0.51 H new ATOM 260 N THR C 22 10.567 5.756 3.675 1.00 0.44 N ATOM 261 CA THR C 22 10.445 6.472 4.936 1.00 0.46 C ATOM 262 C THR C 22 8.977 6.708 5.281 1.00 0.39 C ATOM 263 O THR C 22 8.219 7.215 4.452 1.00 0.41 O ATOM 264 CB THR C 22 11.175 7.828 4.868 1.00 0.60 C ATOM 265 OG1 THR C 22 12.532 7.630 4.444 1.00 1.06 O ATOM 266 CG2 THR C 22 11.163 8.528 6.221 1.00 0.90 C ATOM 0 H THR C 22 10.931 6.319 2.906 1.00 0.44 H new ATOM 0 HA THR C 22 10.903 5.858 5.711 1.00 0.46 H new ATOM 0 HB THR C 22 10.651 8.458 4.149 1.00 0.60 H new ATOM 0 HG1 THR C 22 12.991 8.495 4.401 1.00 1.06 H new ATOM 0 HG21 THR C 22 11.685 9.482 6.142 1.00 0.90 H new ATOM 0 HG22 THR C 22 10.133 8.703 6.531 1.00 0.90 H new ATOM 0 HG23 THR C 22 11.663 7.901 6.960 1.00 0.90 H new ATOM 274 N ASP C 23 8.586 6.321 6.498 1.00 0.41 N ATOM 275 CA ASP C 23 7.209 6.491 6.977 1.00 0.45 C ATOM 276 C ASP C 23 6.225 5.781 6.062 1.00 0.38 C ATOM 277 O ASP C 23 5.133 6.282 5.794 1.00 0.42 O ATOM 278 CB ASP C 23 6.828 7.975 7.085 1.00 0.59 C ATOM 279 CG ASP C 23 7.502 8.680 8.243 1.00 1.39 C ATOM 280 OD1 ASP C 23 7.249 8.300 9.407 1.00 1.75 O ATOM 281 OD2 ASP C 23 8.286 9.619 7.996 1.00 2.23 O ATOM 0 H ASP C 23 9.210 5.884 7.176 1.00 0.41 H new ATOM 0 HA ASP C 23 7.160 6.047 7.971 1.00 0.45 H new ATOM 0 HB2 ASP C 23 7.093 8.480 6.156 1.00 0.59 H new ATOM 0 HB3 ASP C 23 5.747 8.059 7.196 1.00 0.59 H new ATOM 286 N VAL C 24 6.607 4.604 5.593 1.00 0.33 N ATOM 287 CA VAL C 24 5.798 3.885 4.630 1.00 0.31 C ATOM 288 C VAL C 24 4.792 2.982 5.343 1.00 0.32 C ATOM 289 O VAL C 24 5.046 2.499 6.448 1.00 0.39 O ATOM 290 CB VAL C 24 6.684 3.064 3.660 1.00 0.36 C ATOM 291 CG1 VAL C 24 7.164 1.766 4.289 1.00 1.14 C ATOM 292 CG2 VAL C 24 5.964 2.808 2.356 1.00 1.16 C ATOM 0 H VAL C 24 7.469 4.130 5.864 1.00 0.33 H new ATOM 0 HA VAL C 24 5.246 4.616 4.039 1.00 0.31 H new ATOM 0 HB VAL C 24 7.570 3.661 3.446 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.782 1.222 3.574 1.00 1.14 H new ATOM 0 HG12 VAL C 24 7.751 1.989 5.180 1.00 1.14 H new ATOM 0 HG13 VAL C 24 6.304 1.155 4.564 1.00 1.14 H new ATOM 0 HG21 VAL C 24 6.607 2.230 1.693 1.00 1.16 H new ATOM 0 HG22 VAL C 24 5.048 2.250 2.550 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.717 3.759 1.884 1.00 1.16 H new ATOM 302 N LEU C 25 3.639 2.795 4.723 1.00 0.29 N ATOM 303 CA LEU C 25 2.584 1.978 5.293 1.00 0.30 C ATOM 304 C LEU C 25 2.349 0.746 4.431 1.00 0.30 C ATOM 305 O LEU C 25 2.551 0.785 3.218 1.00 0.34 O ATOM 306 CB LEU C 25 1.297 2.796 5.413 1.00 0.31 C ATOM 307 CG LEU C 25 1.371 3.993 6.363 1.00 0.37 C ATOM 308 CD1 LEU C 25 0.092 4.811 6.286 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.621 3.532 7.790 1.00 0.48 C ATOM 0 H LEU C 25 3.410 3.203 3.817 1.00 0.29 H new ATOM 0 HA LEU C 25 2.888 1.652 6.288 1.00 0.30 H new ATOM 0 HB2 LEU C 25 1.021 3.156 4.422 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.496 2.136 5.747 1.00 0.31 H new ATOM 0 HG LEU C 25 2.206 4.623 6.056 1.00 0.37 H new ATOM 0 HD11 LEU C 25 0.161 5.659 6.968 1.00 0.39 H new ATOM 0 HD12 LEU C 25 -0.047 5.174 5.268 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -0.756 4.187 6.567 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.670 4.399 8.449 1.00 0.48 H new ATOM 0 HD22 LEU C 25 0.809 2.879 8.109 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.564 2.987 7.836 1.00 0.48 H new ATOM 321 N ARG C 26 1.950 -0.346 5.065 1.00 0.31 N ATOM 322 CA ARG C 26 1.686 -1.599 4.366 1.00 0.33 C ATOM 323 C ARG C 26 0.233 -2.001 4.568 1.00 0.29 C ATOM 324 O ARG C 26 -0.350 -1.703 5.610 1.00 0.35 O ATOM 325 CB ARG C 26 2.588 -2.729 4.889 1.00 0.42 C ATOM 326 CG ARG C 26 4.073 -2.581 4.579 1.00 0.98 C ATOM 327 CD ARG C 26 4.734 -1.499 5.420 1.00 0.95 C ATOM 328 NE ARG C 26 6.191 -1.626 5.421 1.00 1.64 N ATOM 329 CZ ARG C 26 6.997 -1.030 6.303 1.00 2.21 C ATOM 330 NH1 ARG C 26 6.502 -0.212 7.226 1.00 2.24 N ATOM 331 NH2 ARG C 26 8.303 -1.253 6.258 1.00 3.18 N ATOM 0 H ARG C 26 1.800 -0.391 6.073 1.00 0.31 H new ATOM 0 HA ARG C 26 1.895 -1.443 3.308 1.00 0.33 H new ATOM 0 HB2 ARG C 26 2.466 -2.797 5.970 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.239 -3.672 4.469 1.00 0.42 H new ATOM 0 HG2 ARG C 26 4.575 -3.532 4.755 1.00 0.98 H new ATOM 0 HG3 ARG C 26 4.199 -2.345 3.522 1.00 0.98 H new ATOM 0 HD2 ARG C 26 4.455 -0.518 5.035 1.00 0.95 H new ATOM 0 HD3 ARG C 26 4.363 -1.557 6.443 1.00 0.95 H new ATOM 0 HE ARG C 26 6.619 -2.208 4.701 1.00 1.64 H new ATOM 0 HH11 ARG C 26 5.498 -0.035 7.265 1.00 2.24 H new ATOM 0 HH12 ARG C 26 7.126 0.239 7.895 1.00 2.24 H new ATOM 0 HH21 ARG C 26 8.690 -1.878 5.551 1.00 3.18 H new ATOM 0 HH22 ARG C 26 8.921 -0.799 6.930 1.00 3.18 H new ATOM 345 N CYS C 27 -0.359 -2.673 3.584 1.00 0.29 N ATOM 346 CA CYS C 27 -1.705 -3.194 3.763 1.00 0.24 C ATOM 347 C CYS C 27 -1.680 -4.330 4.783 1.00 0.24 C ATOM 348 O CYS C 27 -0.766 -5.146 4.788 1.00 0.30 O ATOM 349 CB CYS C 27 -2.328 -3.689 2.441 1.00 0.29 C ATOM 350 SG CYS C 27 -4.081 -4.133 2.651 1.00 0.37 S ATOM 0 H CYS C 27 0.063 -2.865 2.675 1.00 0.29 H new ATOM 0 HA CYS C 27 -2.328 -2.376 4.124 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -2.237 -2.912 1.682 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.774 -4.555 2.079 1.00 0.29 H new ATOM 0 HG CYS C 27 -4.439 -3.916 3.882 1.00 0.37 H new ATOM 355 N THR C 28 -2.675 -4.372 5.655 1.00 0.25 N ATOM 356 CA THR C 28 -2.761 -5.425 6.655 1.00 0.31 C ATOM 357 C THR C 28 -3.451 -6.666 6.074 1.00 0.33 C ATOM 358 O THR C 28 -3.710 -7.643 6.775 1.00 0.44 O ATOM 359 CB THR C 28 -3.506 -4.941 7.915 1.00 0.39 C ATOM 360 OG1 THR C 28 -3.360 -5.886 8.986 1.00 0.75 O ATOM 361 CG2 THR C 28 -4.972 -4.744 7.608 1.00 0.72 C ATOM 0 H THR C 28 -3.433 -3.691 5.691 1.00 0.25 H new ATOM 0 HA THR C 28 -1.744 -5.691 6.944 1.00 0.31 H new ATOM 0 HB THR C 28 -3.071 -3.991 8.225 1.00 0.39 H new ATOM 0 HG1 THR C 28 -3.458 -6.796 8.635 1.00 0.75 H new ATOM 0 HG21 THR C 28 -5.489 -4.402 8.505 1.00 0.72 H new ATOM 0 HG22 THR C 28 -5.082 -3.999 6.820 1.00 0.72 H new ATOM 0 HG23 THR C 28 -5.405 -5.688 7.278 1.00 0.72 H new ATOM 369 N HIS C 29 -3.757 -6.611 4.783 1.00 0.31 N ATOM 370 CA HIS C 29 -4.351 -7.751 4.091 1.00 0.36 C ATOM 371 C HIS C 29 -3.557 -8.092 2.836 1.00 0.34 C ATOM 372 O HIS C 29 -3.802 -9.112 2.194 1.00 0.40 O ATOM 373 CB HIS C 29 -5.805 -7.465 3.706 1.00 0.41 C ATOM 374 CG HIS C 29 -6.740 -7.356 4.873 1.00 0.68 C ATOM 375 ND1 HIS C 29 -7.182 -8.443 5.591 1.00 0.91 N ATOM 376 CD2 HIS C 29 -7.315 -6.274 5.446 1.00 1.16 C ATOM 377 CE1 HIS C 29 -7.988 -8.035 6.553 1.00 1.23 C ATOM 378 NE2 HIS C 29 -8.087 -6.721 6.488 1.00 1.43 N ATOM 0 H HIS C 29 -3.605 -5.792 4.195 1.00 0.31 H new ATOM 0 HA HIS C 29 -4.326 -8.599 4.776 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -5.842 -6.536 3.137 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.157 -8.258 3.046 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -7.189 -5.246 5.139 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -8.483 -8.670 7.273 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -8.645 -6.135 7.109 1.00 1.43 H new ATOM 387 N CYS C 30 -2.611 -7.227 2.492 1.00 0.29 N ATOM 388 CA CYS C 30 -1.803 -7.404 1.289 1.00 0.33 C ATOM 389 C CYS C 30 -0.390 -6.910 1.532 1.00 0.31 C ATOM 390 O CYS C 30 -0.080 -6.381 2.593 1.00 0.31 O ATOM 391 CB CYS C 30 -2.390 -6.608 0.124 1.00 0.42 C ATOM 392 SG CYS C 30 -4.173 -6.744 -0.047 1.00 0.79 S ATOM 0 H CYS C 30 -2.383 -6.392 3.031 1.00 0.29 H new ATOM 0 HA CYS C 30 -1.797 -8.466 1.045 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.129 -5.557 0.250 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -1.922 -6.944 -0.801 1.00 0.42 H new ATOM 0 HG CYS C 30 -4.668 -5.584 -0.362 1.00 0.79 H new ATOM 397 N ALA C 31 0.452 -7.064 0.536 1.00 0.34 N ATOM 398 CA ALA C 31 1.784 -6.508 0.576 1.00 0.37 C ATOM 399 C ALA C 31 1.828 -5.280 -0.313 1.00 0.36 C ATOM 400 O ALA C 31 1.686 -5.383 -1.534 1.00 0.42 O ATOM 401 CB ALA C 31 2.811 -7.535 0.127 1.00 0.47 C ATOM 0 H ALA C 31 0.234 -7.575 -0.320 1.00 0.34 H new ATOM 0 HA ALA C 31 2.029 -6.225 1.600 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.807 -7.094 0.165 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.772 -8.401 0.787 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.591 -7.847 -0.894 1.00 0.47 H new ATOM 407 N ALA C 32 2.005 -4.123 0.302 1.00 0.32 N ATOM 408 CA ALA C 32 2.057 -2.867 -0.426 1.00 0.35 C ATOM 409 C ALA C 32 2.625 -1.769 0.449 1.00 0.33 C ATOM 410 O ALA C 32 2.001 -1.374 1.429 1.00 0.40 O ATOM 411 CB ALA C 32 0.668 -2.473 -0.910 1.00 0.37 C ATOM 0 H ALA C 32 2.116 -4.028 1.311 1.00 0.32 H new ATOM 0 HA ALA C 32 2.708 -3.002 -1.290 1.00 0.35 H new ATOM 0 HB1 ALA C 32 0.726 -1.530 -1.453 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.279 -3.249 -1.570 1.00 0.37 H new ATOM 0 HB3 ALA C 32 0.003 -2.358 -0.054 1.00 0.37 H new ATOM 417 N ALA C 33 3.812 -1.302 0.108 1.00 0.38 N ATOM 418 CA ALA C 33 4.430 -0.193 0.812 1.00 0.38 C ATOM 419 C ALA C 33 4.094 1.116 0.113 1.00 0.37 C ATOM 420 O ALA C 33 4.515 1.357 -1.019 1.00 0.42 O ATOM 421 CB ALA C 33 5.931 -0.396 0.895 1.00 0.45 C ATOM 0 H ALA C 33 4.371 -1.677 -0.658 1.00 0.38 H new ATOM 0 HA ALA C 33 4.038 -0.150 1.828 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.383 0.442 1.425 1.00 0.45 H new ATOM 0 HB2 ALA C 33 6.144 -1.321 1.431 1.00 0.45 H new ATOM 0 HB3 ALA C 33 6.346 -0.455 -0.111 1.00 0.45 H new ATOM 427 N PHE C 34 3.314 1.943 0.783 1.00 0.34 N ATOM 428 CA PHE C 34 2.906 3.226 0.242 1.00 0.36 C ATOM 429 C PHE C 34 2.604 4.190 1.375 1.00 0.32 C ATOM 430 O PHE C 34 2.344 3.772 2.499 1.00 0.36 O ATOM 431 CB PHE C 34 1.666 3.060 -0.646 1.00 0.45 C ATOM 432 CG PHE C 34 0.459 2.516 0.074 1.00 0.47 C ATOM 433 CD1 PHE C 34 0.248 1.149 0.164 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.465 3.371 0.652 1.00 0.50 C ATOM 435 CE1 PHE C 34 -0.860 0.647 0.818 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.576 2.875 1.306 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.773 1.511 1.390 1.00 0.61 C ATOM 0 H PHE C 34 2.947 1.746 1.714 1.00 0.34 H new ATOM 0 HA PHE C 34 3.719 3.626 -0.363 1.00 0.36 H new ATOM 0 HB2 PHE C 34 1.411 4.027 -1.079 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.912 2.395 -1.474 1.00 0.45 H new ATOM 0 HD1 PHE C 34 0.958 0.469 -0.282 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.315 4.439 0.591 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -1.012 -0.420 0.882 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.289 3.553 1.751 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.640 1.120 1.902 1.00 0.61 H new ATOM 447 N HIS C 35 2.657 5.477 1.087 1.00 0.32 N ATOM 448 CA HIS C 35 2.222 6.473 2.052 1.00 0.32 C ATOM 449 C HIS C 35 0.729 6.682 1.876 1.00 0.33 C ATOM 450 O HIS C 35 0.255 6.705 0.737 1.00 0.36 O ATOM 451 CB HIS C 35 2.954 7.811 1.869 1.00 0.33 C ATOM 452 CG HIS C 35 4.450 7.716 1.884 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.213 8.336 0.927 1.00 0.42 N ATOM 454 CD2 HIS C 35 5.267 7.080 2.752 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.469 8.067 1.223 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.556 7.306 2.328 1.00 0.42 N ATOM 0 H HIS C 35 2.993 5.856 0.202 1.00 0.32 H new ATOM 0 HA HIS C 35 2.454 6.112 3.054 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.642 8.254 0.923 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.639 8.492 2.659 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.966 6.504 3.614 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.318 8.413 0.652 1.00 0.42 H new ATOM 0 HE2 HIS C 35 7.411 6.963 2.766 1.00 0.42 H new ATOM 464 N TRP C 36 -0.010 6.797 2.970 1.00 0.33 N ATOM 465 CA TRP C 36 -1.468 6.911 2.903 1.00 0.34 C ATOM 466 C TRP C 36 -1.900 7.973 1.890 1.00 0.28 C ATOM 467 O TRP C 36 -2.696 7.693 0.988 1.00 0.37 O ATOM 468 CB TRP C 36 -2.043 7.241 4.282 1.00 0.47 C ATOM 469 CG TRP C 36 -3.539 7.331 4.296 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.293 8.468 4.350 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.462 6.239 4.241 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.630 8.149 4.334 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.758 6.786 4.267 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.316 4.850 4.174 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -6.901 5.991 4.226 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.450 4.063 4.133 1.00 0.66 C ATOM 477 CH2 TRP C 36 -6.728 4.635 4.158 1.00 0.68 C ATOM 0 H TRP C 36 0.371 6.814 3.916 1.00 0.33 H new ATOM 0 HA TRP C 36 -1.859 5.948 2.573 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -1.725 6.478 4.992 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.626 8.188 4.624 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -3.897 9.472 4.398 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.400 8.817 4.367 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.334 4.401 4.155 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -7.888 6.429 4.247 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -5.350 2.989 4.081 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -7.595 3.993 4.123 1.00 0.68 H new ATOM 488 N ARG C 37 -1.323 9.166 2.013 1.00 0.35 N ATOM 489 CA ARG C 37 -1.704 10.313 1.184 1.00 0.44 C ATOM 490 C ARG C 37 -1.318 10.116 -0.284 1.00 0.41 C ATOM 491 O ARG C 37 -1.721 10.890 -1.153 1.00 0.51 O ATOM 492 CB ARG C 37 -1.039 11.582 1.714 1.00 0.61 C ATOM 493 CG ARG C 37 -1.336 11.871 3.177 1.00 0.70 C ATOM 494 CD ARG C 37 -0.517 13.046 3.679 1.00 1.05 C ATOM 495 NE ARG C 37 -0.642 13.231 5.125 1.00 1.72 N ATOM 496 CZ ARG C 37 0.243 13.899 5.866 1.00 2.32 C ATOM 497 NH1 ARG C 37 1.296 14.473 5.297 1.00 2.37 N ATOM 498 NH2 ARG C 37 0.068 13.999 7.175 1.00 3.33 N ATOM 0 H ARG C 37 -0.582 9.367 2.685 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.789 10.405 1.237 1.00 0.44 H new ATOM 0 HB2 ARG C 37 0.040 11.497 1.583 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -1.367 12.430 1.113 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -2.398 12.085 3.300 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -1.117 10.988 3.777 1.00 0.70 H new ATOM 0 HD2 ARG C 37 0.531 12.891 3.424 1.00 1.05 H new ATOM 0 HD3 ARG C 37 -0.838 13.954 3.169 1.00 1.05 H new ATOM 0 HE ARG C 37 -1.453 12.826 5.593 1.00 1.72 H new ATOM 0 HH11 ARG C 37 1.431 14.404 4.288 1.00 2.37 H new ATOM 0 HH12 ARG C 37 1.970 14.983 5.868 1.00 2.37 H new ATOM 0 HH21 ARG C 37 -0.743 13.565 7.616 1.00 3.33 H new ATOM 0 HH22 ARG C 37 0.744 14.510 7.742 1.00 3.33 H new ATOM 512 N CYS C 38 -0.533 9.089 -0.560 1.00 0.37 N ATOM 513 CA CYS C 38 -0.087 8.817 -1.916 1.00 0.36 C ATOM 514 C CYS C 38 -1.065 7.898 -2.637 1.00 0.36 C ATOM 515 O CYS C 38 -1.100 7.852 -3.864 1.00 0.42 O ATOM 516 CB CYS C 38 1.320 8.229 -1.884 1.00 0.34 C ATOM 517 SG CYS C 38 2.479 9.301 -1.012 1.00 0.54 S ATOM 0 H CYS C 38 -0.191 8.429 0.138 1.00 0.37 H new ATOM 0 HA CYS C 38 -0.056 9.751 -2.477 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.294 7.253 -1.400 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.670 8.070 -2.904 1.00 0.34 H new ATOM 0 HG CYS C 38 3.629 9.281 -1.618 1.00 0.54 H new ATOM 522 N HIS C 39 -1.853 7.162 -1.868 1.00 0.35 N ATOM 523 CA HIS C 39 -2.904 6.326 -2.435 1.00 0.39 C ATOM 524 C HIS C 39 -4.262 6.995 -2.274 1.00 0.46 C ATOM 525 O HIS C 39 -5.118 6.907 -3.150 1.00 0.61 O ATOM 526 CB HIS C 39 -2.935 4.952 -1.768 1.00 0.43 C ATOM 527 CG HIS C 39 -2.088 3.916 -2.438 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.368 2.571 -2.357 1.00 0.55 N ATOM 529 CD2 HIS C 39 -0.961 4.018 -3.185 1.00 0.53 C ATOM 530 CE1 HIS C 39 -1.453 1.888 -3.012 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.584 2.739 -3.528 1.00 0.56 N ATOM 0 H HIS C 39 -1.786 7.126 -0.851 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.686 6.197 -3.495 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.607 5.057 -0.734 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -3.966 4.598 -1.742 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -0.454 4.931 -3.459 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -1.418 0.813 -3.111 1.00 0.59 H new ATOM 0 HE2 HIS C 39 0.231 2.490 -4.088 1.00 0.56 H new ATOM 540 N PHE C 40 -4.448 7.666 -1.149 1.00 0.41 N ATOM 541 CA PHE C 40 -5.723 8.283 -0.824 1.00 0.49 C ATOM 542 C PHE C 40 -5.533 9.766 -0.543 1.00 0.54 C ATOM 543 O PHE C 40 -4.468 10.181 -0.091 1.00 0.72 O ATOM 544 CB PHE C 40 -6.331 7.608 0.410 1.00 0.51 C ATOM 545 CG PHE C 40 -6.437 6.115 0.292 1.00 0.56 C ATOM 546 CD1 PHE C 40 -7.556 5.533 -0.282 1.00 0.71 C ATOM 547 CD2 PHE C 40 -5.423 5.296 0.755 1.00 0.55 C ATOM 548 CE1 PHE C 40 -7.661 4.161 -0.393 1.00 0.80 C ATOM 549 CE2 PHE C 40 -5.523 3.924 0.647 1.00 0.66 C ATOM 550 CZ PHE C 40 -6.619 3.355 0.075 1.00 0.77 C ATOM 0 H PHE C 40 -3.726 7.798 -0.441 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.394 8.161 -1.674 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.725 7.852 1.282 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.324 8.021 0.586 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -8.356 6.160 -0.647 1.00 0.71 H new ATOM 0 HD2 PHE C 40 -4.545 5.735 1.205 1.00 0.55 H new ATOM 0 HE1 PHE C 40 -8.539 3.715 -0.837 1.00 0.80 H new ATOM 0 HE2 PHE C 40 -4.726 3.297 1.019 1.00 0.66 H new ATOM 0 HZ PHE C 40 -6.684 2.281 -0.017 1.00 0.77 H new ATOM 560 N PRO C 41 -6.555 10.586 -0.829 1.00 0.89 N ATOM 561 CA PRO C 41 -6.554 12.001 -0.464 1.00 1.04 C ATOM 562 C PRO C 41 -6.382 12.179 1.037 1.00 1.30 C ATOM 563 O PRO C 41 -6.893 11.388 1.833 1.00 1.93 O ATOM 564 CB PRO C 41 -7.934 12.504 -0.910 1.00 1.81 C ATOM 565 CG PRO C 41 -8.749 11.278 -1.130 1.00 2.12 C ATOM 566 CD PRO C 41 -7.780 10.210 -1.540 1.00 1.43 C ATOM 0 HA PRO C 41 -5.734 12.547 -0.930 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -8.383 13.144 -0.150 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -7.861 13.096 -1.822 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -9.282 10.995 -0.222 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -9.500 11.442 -1.903 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -8.126 9.218 -1.250 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -7.631 10.193 -2.620 1.00 1.43 H new ATOM 574 N ALA C 42 -5.665 13.228 1.409 1.00 1.64 N ATOM 575 CA ALA C 42 -5.328 13.493 2.804 1.00 2.34 C ATOM 576 C ALA C 42 -6.571 13.741 3.655 1.00 1.92 C ATOM 577 O ALA C 42 -6.504 13.710 4.885 1.00 2.41 O ATOM 578 CB ALA C 42 -4.379 14.678 2.896 1.00 3.30 C ATOM 0 H ALA C 42 -5.299 13.920 0.755 1.00 1.64 H new ATOM 0 HA ALA C 42 -4.836 12.604 3.199 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -4.134 14.867 3.941 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -3.466 14.457 2.343 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -4.856 15.560 2.470 1.00 3.30 H new ATOM 584 N GLY C 43 -7.697 14.001 2.998 1.00 1.37 N ATOM 585 CA GLY C 43 -8.951 14.160 3.706 1.00 1.46 C ATOM 586 C GLY C 43 -9.485 12.839 4.228 1.00 1.21 C ATOM 587 O GLY C 43 -10.246 12.807 5.197 1.00 1.41 O ATOM 0 H GLY C 43 -7.762 14.104 1.985 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -8.811 14.848 4.539 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -9.688 14.610 3.041 1.00 1.46 H new ATOM 591 N THR C 44 -9.079 11.747 3.590 1.00 0.90 N ATOM 592 CA THR C 44 -9.504 10.419 3.997 1.00 0.76 C ATOM 593 C THR C 44 -8.748 9.991 5.254 1.00 0.65 C ATOM 594 O THR C 44 -7.532 10.177 5.351 1.00 0.73 O ATOM 595 CB THR C 44 -9.267 9.397 2.867 1.00 0.83 C ATOM 596 OG1 THR C 44 -9.820 9.899 1.643 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.907 8.056 3.196 1.00 0.99 C ATOM 0 H THR C 44 -8.453 11.759 2.785 1.00 0.90 H new ATOM 0 HA THR C 44 -10.572 10.452 4.213 1.00 0.76 H new ATOM 0 HB THR C 44 -8.192 9.249 2.760 1.00 0.83 H new ATOM 0 HG1 THR C 44 -9.812 9.191 0.966 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.723 7.356 2.381 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.475 7.663 4.117 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.981 8.188 3.326 1.00 0.99 H new ATOM 605 N SER C 45 -9.463 9.406 6.203 1.00 0.67 N ATOM 606 CA SER C 45 -8.893 9.091 7.501 1.00 0.69 C ATOM 607 C SER C 45 -8.232 7.717 7.496 1.00 0.61 C ATOM 608 O SER C 45 -8.830 6.723 7.073 1.00 0.66 O ATOM 609 CB SER C 45 -9.983 9.145 8.568 1.00 0.91 C ATOM 610 OG SER C 45 -10.663 10.391 8.537 1.00 1.60 O ATOM 0 H SER C 45 -10.442 9.140 6.096 1.00 0.67 H new ATOM 0 HA SER C 45 -8.125 9.831 7.727 1.00 0.69 H new ATOM 0 HB2 SER C 45 -10.694 8.334 8.408 1.00 0.91 H new ATOM 0 HB3 SER C 45 -9.541 8.992 9.553 1.00 0.91 H new ATOM 0 HG SER C 45 -11.358 10.402 9.228 1.00 1.60 H new ATOM 616 N ARG C 46 -6.989 7.681 7.958 1.00 0.66 N ATOM 617 CA ARG C 46 -6.221 6.447 8.034 1.00 0.70 C ATOM 618 C ARG C 46 -6.803 5.529 9.107 1.00 0.82 C ATOM 619 O ARG C 46 -6.847 5.894 10.284 1.00 0.97 O ATOM 620 CB ARG C 46 -4.760 6.771 8.347 1.00 0.86 C ATOM 621 CG ARG C 46 -3.852 5.556 8.395 1.00 1.10 C ATOM 622 CD ARG C 46 -2.423 5.950 8.728 1.00 1.09 C ATOM 623 NE ARG C 46 -2.315 6.555 10.055 1.00 1.43 N ATOM 624 CZ ARG C 46 -1.298 7.324 10.445 1.00 1.76 C ATOM 625 NH1 ARG C 46 -0.317 7.621 9.602 1.00 1.65 N ATOM 626 NH2 ARG C 46 -1.267 7.806 11.681 1.00 2.68 N ATOM 0 H ARG C 46 -6.487 8.504 8.290 1.00 0.66 H new ATOM 0 HA ARG C 46 -6.274 5.932 7.075 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -4.383 7.463 7.594 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -4.711 7.286 9.306 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -4.221 4.852 9.141 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -3.876 5.043 7.434 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -1.783 5.069 8.679 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -2.057 6.652 7.979 1.00 1.09 H new ATOM 0 HE ARG C 46 -3.064 6.378 10.724 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -0.338 7.260 8.648 1.00 1.65 H new ATOM 0 HH12 ARG C 46 0.458 8.210 9.908 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -2.021 7.588 12.332 1.00 2.68 H new ATOM 0 HH22 ARG C 46 -0.489 8.394 11.980 1.00 2.68 H new ATOM 640 N PRO C 47 -7.256 4.329 8.713 1.00 0.82 N ATOM 641 CA PRO C 47 -7.906 3.394 9.630 1.00 1.01 C ATOM 642 C PRO C 47 -6.929 2.788 10.631 1.00 1.13 C ATOM 643 O PRO C 47 -5.841 2.342 10.264 1.00 1.14 O ATOM 644 CB PRO C 47 -8.466 2.312 8.702 1.00 1.02 C ATOM 645 CG PRO C 47 -7.593 2.353 7.496 1.00 0.83 C ATOM 646 CD PRO C 47 -7.161 3.787 7.344 1.00 0.70 C ATOM 0 HA PRO C 47 -8.666 3.884 10.239 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -8.438 1.331 9.177 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -9.506 2.512 8.444 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -6.731 1.697 7.616 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -8.132 2.012 6.612 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.146 3.860 6.954 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -7.807 4.329 6.653 1.00 0.70 H new ATOM 654 N GLY C 48 -7.323 2.787 11.896 1.00 1.31 N ATOM 655 CA GLY C 48 -6.509 2.183 12.932 1.00 1.49 C ATOM 656 C GLY C 48 -6.818 0.712 13.090 1.00 1.61 C ATOM 657 O GLY C 48 -6.084 -0.024 13.749 1.00 1.90 O ATOM 0 H GLY C 48 -8.197 3.196 12.225 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -5.454 2.310 12.688 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -6.682 2.696 13.878 1.00 1.49 H new ATOM 661 N THR C 49 -7.903 0.279 12.462 1.00 1.53 N ATOM 662 CA THR C 49 -8.326 -1.110 12.513 1.00 1.70 C ATOM 663 C THR C 49 -7.693 -1.907 11.376 1.00 1.25 C ATOM 664 O THR C 49 -8.316 -2.797 10.791 1.00 1.89 O ATOM 665 CB THR C 49 -9.860 -1.213 12.428 1.00 2.25 C ATOM 666 OG1 THR C 49 -10.345 -0.418 11.337 1.00 2.72 O ATOM 667 CG2 THR C 49 -10.505 -0.747 13.724 1.00 2.75 C ATOM 0 H THR C 49 -8.511 0.880 11.906 1.00 1.53 H new ATOM 0 HA THR C 49 -7.996 -1.528 13.464 1.00 1.70 H new ATOM 0 HB THR C 49 -10.124 -2.258 12.263 1.00 2.25 H new ATOM 0 HG1 THR C 49 -11.321 -0.490 11.288 1.00 2.72 H new ATOM 0 HG21 THR C 49 -11.589 -0.829 13.641 1.00 2.75 H new ATOM 0 HG22 THR C 49 -10.156 -1.369 14.548 1.00 2.75 H new ATOM 0 HG23 THR C 49 -10.233 0.291 13.913 1.00 2.75 H new ATOM 675 N GLY C 50 -6.445 -1.580 11.074 1.00 0.82 N ATOM 676 CA GLY C 50 -5.752 -2.232 9.993 1.00 0.74 C ATOM 677 C GLY C 50 -5.627 -1.336 8.783 1.00 0.57 C ATOM 678 O GLY C 50 -6.626 -0.832 8.272 1.00 0.60 O ATOM 0 H GLY C 50 -5.901 -0.870 11.564 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -4.759 -2.532 10.327 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -6.284 -3.142 9.717 1.00 0.74 H new ATOM 682 N LEU C 51 -4.399 -1.124 8.333 1.00 0.50 N ATOM 683 CA LEU C 51 -4.155 -0.309 7.157 1.00 0.41 C ATOM 684 C LEU C 51 -4.652 -1.054 5.921 1.00 0.32 C ATOM 685 O LEU C 51 -4.249 -2.188 5.660 1.00 0.33 O ATOM 686 CB LEU C 51 -2.658 0.012 7.045 1.00 0.50 C ATOM 687 CG LEU C 51 -2.287 1.272 6.247 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.608 1.112 4.769 1.00 0.87 C ATOM 689 CD2 LEU C 51 -2.998 2.490 6.816 1.00 0.86 C ATOM 0 H LEU C 51 -3.558 -1.506 8.766 1.00 0.50 H new ATOM 0 HA LEU C 51 -4.695 0.634 7.238 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -2.254 0.114 8.052 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.159 -0.842 6.587 1.00 0.50 H new ATOM 0 HG LEU C 51 -1.211 1.417 6.339 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.332 2.022 4.236 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -2.046 0.270 4.364 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.675 0.929 4.646 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -2.724 3.374 6.239 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -4.076 2.341 6.761 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -2.704 2.630 7.856 1.00 0.86 H new ATOM 701 N ARG C 52 -5.537 -0.423 5.172 1.00 0.32 N ATOM 702 CA ARG C 52 -6.164 -1.070 4.035 1.00 0.33 C ATOM 703 C ARG C 52 -5.776 -0.383 2.735 1.00 0.32 C ATOM 704 O ARG C 52 -5.870 0.836 2.612 1.00 0.42 O ATOM 705 CB ARG C 52 -7.683 -1.072 4.222 1.00 0.48 C ATOM 706 CG ARG C 52 -8.123 -1.872 5.438 1.00 0.66 C ATOM 707 CD ARG C 52 -9.611 -1.745 5.707 1.00 0.79 C ATOM 708 NE ARG C 52 -10.009 -2.522 6.880 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.093 -2.276 7.611 1.00 1.77 C ATOM 710 NH1 ARG C 52 -11.905 -1.278 7.291 1.00 1.77 N ATOM 711 NH2 ARG C 52 -11.364 -3.035 8.665 1.00 2.65 N ATOM 0 H ARG C 52 -5.838 0.538 5.331 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.813 -2.100 3.976 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -8.034 -0.045 4.321 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -8.154 -1.485 3.330 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.872 -2.922 5.289 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -7.568 -1.533 6.313 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.867 -0.696 5.859 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -10.170 -2.086 4.836 1.00 0.79 H new ATOM 0 HE ARG C 52 -9.416 -3.305 7.156 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.700 -0.694 6.480 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -12.735 -1.094 7.855 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -10.742 -3.804 8.913 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -12.194 -2.849 9.227 1.00 2.65 H new ATOM 725 N CYS C 53 -5.308 -1.180 1.778 1.00 0.33 N ATOM 726 CA CYS C 53 -4.946 -0.673 0.460 1.00 0.41 C ATOM 727 C CYS C 53 -6.214 -0.337 -0.329 1.00 0.45 C ATOM 728 O CYS C 53 -7.310 -0.651 0.130 1.00 0.47 O ATOM 729 CB CYS C 53 -4.100 -1.708 -0.285 1.00 0.47 C ATOM 730 SG CYS C 53 -5.033 -3.137 -0.888 1.00 0.49 S ATOM 0 H CYS C 53 -5.171 -2.184 1.893 1.00 0.33 H new ATOM 0 HA CYS C 53 -4.354 0.236 0.571 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -3.615 -1.222 -1.131 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -3.309 -2.059 0.378 1.00 0.47 H new ATOM 0 HG CYS C 53 -5.727 -3.645 0.087 1.00 0.49 H new ATOM 735 N ARG C 54 -6.071 0.254 -1.518 1.00 0.58 N ATOM 736 CA ARG C 54 -7.228 0.798 -2.241 1.00 0.68 C ATOM 737 C ARG C 54 -8.287 -0.274 -2.499 1.00 0.64 C ATOM 738 O ARG C 54 -9.486 -0.007 -2.410 1.00 0.68 O ATOM 739 CB ARG C 54 -6.801 1.452 -3.564 1.00 0.87 C ATOM 740 CG ARG C 54 -6.475 0.469 -4.679 1.00 1.28 C ATOM 741 CD ARG C 54 -6.008 1.182 -5.936 1.00 1.82 C ATOM 742 NE ARG C 54 -7.005 2.121 -6.446 1.00 2.43 N ATOM 743 CZ ARG C 54 -6.815 2.901 -7.508 1.00 3.20 C ATOM 744 NH1 ARG C 54 -5.685 2.825 -8.203 1.00 3.47 N ATOM 745 NH2 ARG C 54 -7.761 3.750 -7.882 1.00 4.09 N ATOM 0 H ARG C 54 -5.178 0.368 -1.997 1.00 0.58 H new ATOM 0 HA ARG C 54 -7.670 1.564 -1.604 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -7.599 2.113 -3.902 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -5.926 2.076 -3.380 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -5.700 -0.220 -4.342 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -7.357 -0.130 -4.906 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -5.083 1.718 -5.724 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -5.780 0.444 -6.706 1.00 1.82 H new ATOM 0 HE ARG C 54 -7.899 2.182 -5.959 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -4.958 2.167 -7.924 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -5.545 3.425 -9.016 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -8.633 3.805 -7.356 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -7.617 4.348 -8.695 1.00 4.09 H new ATOM 759 N SER C 55 -7.844 -1.488 -2.800 1.00 0.62 N ATOM 760 CA SER C 55 -8.761 -2.582 -3.064 1.00 0.65 C ATOM 761 C SER C 55 -9.481 -2.992 -1.782 1.00 0.60 C ATOM 762 O SER C 55 -10.675 -3.286 -1.793 1.00 0.68 O ATOM 763 CB SER C 55 -8.004 -3.768 -3.672 1.00 0.72 C ATOM 764 OG SER C 55 -8.885 -4.822 -4.025 1.00 1.54 O ATOM 0 H SER C 55 -6.857 -1.737 -2.867 1.00 0.62 H new ATOM 0 HA SER C 55 -9.512 -2.251 -3.782 1.00 0.65 H new ATOM 0 HB2 SER C 55 -7.458 -3.438 -4.556 1.00 0.72 H new ATOM 0 HB3 SER C 55 -7.265 -4.134 -2.959 1.00 0.72 H new ATOM 0 HG SER C 55 -8.372 -5.562 -4.411 1.00 1.54 H new ATOM 770 N CYS C 56 -8.752 -2.987 -0.674 1.00 0.52 N ATOM 771 CA CYS C 56 -9.313 -3.370 0.614 1.00 0.54 C ATOM 772 C CYS C 56 -10.252 -2.300 1.170 1.00 0.61 C ATOM 773 O CYS C 56 -11.228 -2.618 1.847 1.00 0.72 O ATOM 774 CB CYS C 56 -8.198 -3.676 1.612 1.00 0.50 C ATOM 775 SG CYS C 56 -7.327 -5.222 1.272 1.00 0.65 S ATOM 0 H CYS C 56 -7.768 -2.721 -0.642 1.00 0.52 H new ATOM 0 HA CYS C 56 -9.905 -4.272 0.457 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -7.481 -2.855 1.605 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -8.622 -3.721 2.615 1.00 0.50 H new ATOM 0 HG CYS C 56 -6.083 -5.108 1.633 1.00 0.65 H new ATOM 780 N SER C 57 -9.956 -1.036 0.892 1.00 0.62 N ATOM 781 CA SER C 57 -10.793 0.057 1.364 1.00 0.74 C ATOM 782 C SER C 57 -11.972 0.285 0.422 1.00 0.89 C ATOM 783 O SER C 57 -12.939 0.969 0.768 1.00 1.13 O ATOM 784 CB SER C 57 -9.959 1.331 1.490 1.00 0.78 C ATOM 785 OG SER C 57 -9.246 1.583 0.293 1.00 1.25 O ATOM 0 H SER C 57 -9.146 -0.745 0.345 1.00 0.62 H new ATOM 0 HA SER C 57 -11.190 -0.208 2.344 1.00 0.74 H new ATOM 0 HB2 SER C 57 -10.609 2.176 1.717 1.00 0.78 H new ATOM 0 HB3 SER C 57 -9.261 1.234 2.321 1.00 0.78 H new ATOM 0 HG SER C 57 -8.564 2.267 0.457 1.00 1.25 H new ATOM 791 N GLY C 58 -11.883 -0.289 -0.770 1.00 0.86 N ATOM 792 CA GLY C 58 -12.979 -0.225 -1.710 1.00 1.06 C ATOM 793 C GLY C 58 -13.932 -1.377 -1.507 1.00 1.50 C ATOM 794 O GLY C 58 -15.115 -1.177 -1.229 1.00 2.19 O ATOM 0 H GLY C 58 -11.065 -0.800 -1.102 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -13.512 0.718 -1.589 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -12.591 -0.244 -2.728 1.00 1.06 H new