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= -0.797 USER MOD Set 1.2: C 18 CYS SG : rot 140:sc= 1.01 USER MOD Set 1.3: C 35 HIS : no HD1:sc= 0.379 K(o=-3.9,f=-5.8) USER MOD Set 1.4: C 38 CYS SG : rot -141:sc= -4.5! USER MOD Set 2.1: C 27 CYS SG : rot 151:sc= 2.22 USER MOD Set 2.2: C 30 CYS SG : rot -49:sc= 0.536 USER MOD Set 2.3: C 53 CYS SG : rot -129:sc= 0.736 USER MOD Set 2.4: C 56 CYS SG : rot 147:sc= 0.273 USER MOD Set 3.1: C 28 THR OG1 : rot -83:sc= 1.21 USER MOD Set 3.2: C 29 HIS : no HD1:sc= -0.215 X(o=1,f=1.1) USER MOD Single : C 22 THR OG1 : rot 103:sc= 1.1 USER MOD Single : C 39 HIS : no HD1:sc= -0.13 K(o=-0.13,f=-2.8!) 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 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot -78:sc= 0.676 USER MOD ----------------------------------------------------------------- ATOM 167 N ARG C 14 8.592 0.298 0.029 1.00 1.06 N ATOM 168 CA ARG C 14 8.817 1.562 -0.646 1.00 0.77 C ATOM 169 C ARG C 14 7.541 2.041 -1.338 1.00 0.65 C ATOM 170 O ARG C 14 6.898 1.280 -2.059 1.00 0.73 O ATOM 171 CB ARG C 14 9.947 1.391 -1.665 1.00 0.75 C ATOM 172 CG ARG C 14 10.292 2.650 -2.437 1.00 1.01 C ATOM 173 CD ARG C 14 11.444 2.405 -3.396 1.00 1.12 C ATOM 174 NE ARG C 14 11.125 1.373 -4.381 1.00 1.74 N ATOM 175 CZ ARG C 14 12.032 0.758 -5.140 1.00 2.20 C ATOM 176 NH1 ARG C 14 13.320 1.058 -5.020 1.00 2.19 N ATOM 177 NH2 ARG C 14 11.647 -0.164 -6.013 1.00 3.18 N ATOM 0 HA ARG C 14 9.100 2.316 0.089 1.00 0.77 H new ATOM 0 HB2 ARG C 14 10.839 1.043 -1.145 1.00 0.75 H new ATOM 0 HB3 ARG C 14 9.666 0.611 -2.373 1.00 0.75 H new ATOM 0 HG2 ARG C 14 9.418 2.990 -2.993 1.00 1.01 H new ATOM 0 HG3 ARG C 14 10.557 3.446 -1.741 1.00 1.01 H new ATOM 0 HD2 ARG C 14 11.691 3.334 -3.911 1.00 1.12 H new ATOM 0 HD3 ARG C 14 12.328 2.108 -2.832 1.00 1.12 H new ATOM 0 HE ARG C 14 10.147 1.107 -4.495 1.00 1.74 H new ATOM 0 HH11 ARG C 14 13.619 1.762 -4.345 1.00 2.19 H new ATOM 0 HH12 ARG C 14 14.010 0.585 -5.603 1.00 2.19 H new ATOM 0 HH21 ARG C 14 10.659 -0.401 -6.102 1.00 3.18 H new ATOM 0 HH22 ARG C 14 12.339 -0.636 -6.595 1.00 3.18 H new ATOM 191 N CYS C 15 7.178 3.299 -1.103 1.00 0.53 N ATOM 192 CA CYS C 15 6.002 3.900 -1.727 1.00 0.46 C ATOM 193 C CYS C 15 6.245 4.093 -3.218 1.00 0.42 C ATOM 194 O CYS C 15 7.062 4.922 -3.612 1.00 0.40 O ATOM 195 CB CYS C 15 5.690 5.248 -1.057 1.00 0.46 C ATOM 196 SG CYS C 15 4.370 6.226 -1.830 1.00 0.48 S ATOM 0 H CYS C 15 7.686 3.927 -0.480 1.00 0.53 H new ATOM 0 HA CYS C 15 5.148 3.236 -1.597 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.418 5.062 -0.018 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.601 5.846 -1.046 1.00 0.46 H new ATOM 0 HG CYS C 15 4.778 7.449 -1.999 1.00 0.48 H new ATOM 201 N GLY C 16 5.534 3.326 -4.038 1.00 0.56 N ATOM 202 CA GLY C 16 5.713 3.393 -5.482 1.00 0.65 C ATOM 203 C GLY C 16 5.354 4.750 -6.058 1.00 0.54 C ATOM 204 O GLY C 16 5.765 5.094 -7.165 1.00 0.61 O ATOM 0 H GLY C 16 4.832 2.654 -3.728 1.00 0.56 H new ATOM 0 HA2 GLY C 16 6.750 3.163 -5.726 1.00 0.65 H new ATOM 0 HA3 GLY C 16 5.097 2.628 -5.955 1.00 0.65 H new ATOM 208 N VAL C 17 4.589 5.522 -5.303 1.00 0.52 N ATOM 209 CA VAL C 17 4.197 6.860 -5.722 1.00 0.65 C ATOM 210 C VAL C 17 5.359 7.841 -5.554 1.00 0.66 C ATOM 211 O VAL C 17 5.501 8.795 -6.318 1.00 0.86 O ATOM 212 CB VAL C 17 2.983 7.361 -4.908 1.00 0.78 C ATOM 213 CG1 VAL C 17 2.518 8.725 -5.396 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.843 6.355 -4.972 1.00 0.94 C ATOM 0 H VAL C 17 4.225 5.244 -4.392 1.00 0.52 H new ATOM 0 HA VAL C 17 3.920 6.807 -6.775 1.00 0.65 H new ATOM 0 HB VAL C 17 3.297 7.465 -3.869 1.00 0.78 H new ATOM 0 HG11 VAL C 17 1.663 9.051 -4.804 1.00 1.04 H new ATOM 0 HG12 VAL C 17 3.329 9.445 -5.289 1.00 1.04 H new ATOM 0 HG13 VAL C 17 2.229 8.657 -6.445 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.997 6.726 -4.393 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.539 6.215 -6.009 1.00 0.94 H new ATOM 0 HG23 VAL C 17 2.175 5.402 -4.560 1.00 0.94 H new ATOM 224 N CYS C 18 6.201 7.585 -4.562 1.00 0.55 N ATOM 225 CA CYS C 18 7.290 8.499 -4.231 1.00 0.70 C ATOM 226 C CYS C 18 8.656 7.933 -4.607 1.00 0.68 C ATOM 227 O CYS C 18 9.629 8.675 -4.758 1.00 0.84 O ATOM 228 CB CYS C 18 7.259 8.814 -2.736 1.00 0.82 C ATOM 229 SG CYS C 18 5.785 9.713 -2.221 1.00 0.82 S ATOM 0 H CYS C 18 6.153 6.754 -3.972 1.00 0.55 H new ATOM 0 HA CYS C 18 7.142 9.409 -4.812 1.00 0.70 H new ATOM 0 HB2 CYS C 18 7.321 7.881 -2.175 1.00 0.82 H new ATOM 0 HB3 CYS C 18 8.141 9.400 -2.478 1.00 0.82 H new ATOM 0 HG CYS C 18 5.372 9.251 -1.078 1.00 0.82 H new ATOM 234 N GLY C 19 8.725 6.619 -4.754 1.00 0.60 N ATOM 235 CA GLY C 19 9.994 5.964 -4.991 1.00 0.67 C ATOM 236 C GLY C 19 10.837 5.935 -3.735 1.00 0.68 C ATOM 237 O GLY C 19 12.051 5.745 -3.786 1.00 0.77 O ATOM 0 H GLY C 19 7.921 5.992 -4.713 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.821 4.946 -5.340 1.00 0.67 H new ATOM 0 HA3 GLY C 19 10.533 6.485 -5.782 1.00 0.67 H new ATOM 241 N ASP C 20 10.171 6.115 -2.601 1.00 0.70 N ATOM 242 CA ASP C 20 10.833 6.190 -1.307 1.00 0.70 C ATOM 243 C ASP C 20 9.998 5.469 -0.253 1.00 0.52 C ATOM 244 O ASP C 20 8.769 5.460 -0.335 1.00 0.44 O ATOM 245 CB ASP C 20 11.029 7.654 -0.909 1.00 0.80 C ATOM 246 CG ASP C 20 11.712 7.803 0.430 1.00 1.30 C ATOM 247 OD1 ASP C 20 11.013 7.831 1.463 1.00 2.10 O ATOM 248 OD2 ASP C 20 12.952 7.895 0.455 1.00 1.40 O ATOM 0 H ASP C 20 9.157 6.213 -2.554 1.00 0.70 H new ATOM 0 HA ASP C 20 11.808 5.707 -1.376 1.00 0.70 H new ATOM 0 HB2 ASP C 20 11.620 8.159 -1.673 1.00 0.80 H new ATOM 0 HB3 ASP C 20 10.060 8.151 -0.876 1.00 0.80 H new ATOM 253 N GLY C 21 10.655 4.862 0.725 1.00 0.55 N ATOM 254 CA GLY C 21 9.942 4.097 1.728 1.00 0.51 C ATOM 255 C GLY C 21 10.131 4.623 3.137 1.00 0.45 C ATOM 256 O GLY C 21 10.112 3.850 4.094 1.00 0.51 O ATOM 0 H GLY C 21 11.668 4.885 0.842 1.00 0.55 H new ATOM 0 HA2 GLY C 21 8.879 4.099 1.487 1.00 0.51 H new ATOM 0 HA3 GLY C 21 10.276 3.060 1.688 1.00 0.51 H new ATOM 260 N THR C 22 10.324 5.927 3.277 1.00 0.44 N ATOM 261 CA THR C 22 10.435 6.535 4.596 1.00 0.46 C ATOM 262 C THR C 22 9.059 6.628 5.249 1.00 0.39 C ATOM 263 O THR C 22 8.147 7.251 4.695 1.00 0.41 O ATOM 264 CB THR C 22 11.061 7.943 4.516 1.00 0.60 C ATOM 265 OG1 THR C 22 12.259 7.898 3.727 1.00 1.06 O ATOM 266 CG2 THR C 22 11.385 8.474 5.903 1.00 0.90 C ATOM 0 H THR C 22 10.407 6.581 2.499 1.00 0.44 H new ATOM 0 HA THR C 22 11.086 5.902 5.199 1.00 0.46 H new ATOM 0 HB THR C 22 10.338 8.612 4.049 1.00 0.60 H new ATOM 0 HG1 THR C 22 12.076 8.257 2.834 1.00 1.06 H new ATOM 0 HG21 THR C 22 11.825 9.468 5.819 1.00 0.90 H new ATOM 0 HG22 THR C 22 10.471 8.531 6.494 1.00 0.90 H new ATOM 0 HG23 THR C 22 12.092 7.805 6.393 1.00 0.90 H new ATOM 274 N ASP C 23 8.920 5.995 6.419 1.00 0.41 N ATOM 275 CA ASP C 23 7.643 5.935 7.136 1.00 0.45 C ATOM 276 C ASP C 23 6.552 5.380 6.235 1.00 0.38 C ATOM 277 O ASP C 23 5.487 5.979 6.082 1.00 0.42 O ATOM 278 CB ASP C 23 7.227 7.314 7.662 1.00 0.59 C ATOM 279 CG ASP C 23 8.126 7.824 8.766 1.00 1.39 C ATOM 280 OD1 ASP C 23 8.083 7.268 9.883 1.00 1.75 O ATOM 281 OD2 ASP C 23 8.877 8.791 8.525 1.00 2.23 O ATOM 0 H ASP C 23 9.684 5.513 6.892 1.00 0.41 H new ATOM 0 HA ASP C 23 7.779 5.271 7.989 1.00 0.45 H new ATOM 0 HB2 ASP C 23 7.233 8.027 6.838 1.00 0.59 H new ATOM 0 HB3 ASP C 23 6.203 7.262 8.031 1.00 0.59 H new ATOM 286 N VAL C 24 6.814 4.229 5.649 1.00 0.33 N ATOM 287 CA VAL C 24 5.909 3.664 4.667 1.00 0.31 C ATOM 288 C VAL C 24 4.859 2.786 5.345 1.00 0.32 C ATOM 289 O VAL C 24 5.155 2.056 6.295 1.00 0.39 O ATOM 290 CB VAL C 24 6.689 2.861 3.600 1.00 0.36 C ATOM 291 CG1 VAL C 24 7.203 1.542 4.152 1.00 1.14 C ATOM 292 CG2 VAL C 24 5.846 2.644 2.361 1.00 1.16 C ATOM 0 H VAL C 24 7.645 3.667 5.835 1.00 0.33 H new ATOM 0 HA VAL C 24 5.396 4.484 4.165 1.00 0.31 H new ATOM 0 HB VAL C 24 7.559 3.453 3.317 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.745 1.008 3.372 1.00 1.14 H new ATOM 0 HG12 VAL C 24 7.871 1.735 4.992 1.00 1.14 H new ATOM 0 HG13 VAL C 24 6.362 0.936 4.489 1.00 1.14 H new ATOM 0 HG21 VAL C 24 6.418 2.077 1.627 1.00 1.16 H new ATOM 0 HG22 VAL C 24 4.946 2.090 2.626 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.567 3.609 1.937 1.00 1.16 H new ATOM 302 N LEU C 25 3.626 2.884 4.874 1.00 0.29 N ATOM 303 CA LEU C 25 2.527 2.122 5.438 1.00 0.30 C ATOM 304 C LEU C 25 2.430 0.755 4.783 1.00 0.30 C ATOM 305 O LEU C 25 2.754 0.592 3.605 1.00 0.34 O ATOM 306 CB LEU C 25 1.203 2.875 5.271 1.00 0.31 C ATOM 307 CG LEU C 25 1.083 4.178 6.058 1.00 0.37 C ATOM 308 CD1 LEU C 25 -0.302 4.768 5.876 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.378 3.952 7.532 1.00 0.48 C ATOM 0 H LEU C 25 3.362 3.489 4.097 1.00 0.29 H new ATOM 0 HA LEU C 25 2.723 1.989 6.502 1.00 0.30 H new ATOM 0 HB2 LEU C 25 1.062 3.096 4.213 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.389 2.214 5.570 1.00 0.31 H new ATOM 0 HG LEU C 25 1.820 4.883 5.674 1.00 0.37 H new ATOM 0 HD11 LEU C 25 -0.379 5.697 6.441 1.00 0.39 H new ATOM 0 HD12 LEU C 25 -0.475 4.970 4.819 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -1.049 4.061 6.237 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.286 4.895 8.070 1.00 0.48 H new ATOM 0 HD22 LEU C 25 0.669 3.231 7.939 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.391 3.567 7.645 1.00 0.48 H new ATOM 321 N ARG C 26 1.992 -0.221 5.562 1.00 0.31 N ATOM 322 CA ARG C 26 1.836 -1.584 5.087 1.00 0.33 C ATOM 323 C ARG C 26 0.360 -1.961 5.081 1.00 0.29 C ATOM 324 O ARG C 26 -0.418 -1.455 5.894 1.00 0.35 O ATOM 325 CB ARG C 26 2.613 -2.546 5.990 1.00 0.42 C ATOM 326 CG ARG C 26 4.107 -2.260 6.062 1.00 0.98 C ATOM 327 CD ARG C 26 4.795 -2.486 4.723 1.00 0.95 C ATOM 328 NE ARG C 26 4.696 -3.877 4.282 1.00 1.64 N ATOM 329 CZ ARG C 26 5.099 -4.313 3.089 1.00 2.21 C ATOM 330 NH1 ARG C 26 5.660 -3.477 2.228 1.00 2.24 N ATOM 331 NH2 ARG C 26 4.947 -5.586 2.759 1.00 3.18 N ATOM 0 H ARG C 26 1.735 -0.090 6.540 1.00 0.31 H new ATOM 0 HA ARG C 26 2.229 -1.654 4.073 1.00 0.33 H new ATOM 0 HB2 ARG C 26 2.196 -2.500 6.996 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.466 -3.564 5.630 1.00 0.42 H new ATOM 0 HG2 ARG C 26 4.264 -1.230 6.381 1.00 0.98 H new ATOM 0 HG3 ARG C 26 4.563 -2.901 6.817 1.00 0.98 H new ATOM 0 HD2 ARG C 26 4.348 -1.835 3.972 1.00 0.95 H new ATOM 0 HD3 ARG C 26 5.845 -2.205 4.803 1.00 0.95 H new ATOM 0 HE ARG C 26 4.293 -4.556 4.928 1.00 1.64 H new ATOM 0 HH11 ARG C 26 5.785 -2.496 2.477 1.00 2.24 H new ATOM 0 HH12 ARG C 26 5.967 -3.814 1.316 1.00 2.24 H new ATOM 0 HH21 ARG C 26 4.520 -6.236 3.419 1.00 3.18 H new ATOM 0 HH22 ARG C 26 5.257 -5.916 1.845 1.00 3.18 H new ATOM 345 N CYS C 27 -0.029 -2.836 4.167 1.00 0.29 N ATOM 346 CA CYS C 27 -1.405 -3.296 4.106 1.00 0.24 C ATOM 347 C CYS C 27 -1.594 -4.461 5.071 1.00 0.24 C ATOM 348 O CYS C 27 -0.756 -5.355 5.148 1.00 0.30 O ATOM 349 CB CYS C 27 -1.782 -3.716 2.676 1.00 0.29 C ATOM 350 SG CYS C 27 -3.560 -3.965 2.431 1.00 0.37 S ATOM 0 H CYS C 27 0.586 -3.240 3.461 1.00 0.29 H new ATOM 0 HA CYS C 27 -2.063 -2.477 4.396 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.432 -2.954 1.979 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.258 -4.639 2.428 1.00 0.29 H new ATOM 0 HG CYS C 27 -3.868 -3.705 1.195 1.00 0.37 H new ATOM 355 N THR C 28 -2.684 -4.433 5.818 1.00 0.25 N ATOM 356 CA THR C 28 -2.978 -5.489 6.777 1.00 0.31 C ATOM 357 C THR C 28 -3.620 -6.689 6.094 1.00 0.33 C ATOM 358 O THR C 28 -3.630 -7.797 6.630 1.00 0.44 O ATOM 359 CB THR C 28 -3.913 -4.975 7.886 1.00 0.39 C ATOM 360 OG1 THR C 28 -5.071 -4.364 7.299 1.00 0.75 O ATOM 361 CG2 THR C 28 -3.197 -3.967 8.774 1.00 0.72 C ATOM 0 H THR C 28 -3.382 -3.690 5.780 1.00 0.25 H new ATOM 0 HA THR C 28 -2.031 -5.799 7.219 1.00 0.31 H new ATOM 0 HB THR C 28 -4.217 -5.822 8.500 1.00 0.39 H new ATOM 0 HG1 THR C 28 -4.863 -3.439 7.052 1.00 0.75 H new ATOM 0 HG21 THR C 28 -3.878 -3.618 9.550 1.00 0.72 H new ATOM 0 HG22 THR C 28 -2.331 -4.440 9.237 1.00 0.72 H new ATOM 0 HG23 THR C 28 -2.869 -3.120 8.172 1.00 0.72 H new ATOM 369 N HIS C 29 -4.150 -6.461 4.900 1.00 0.31 N ATOM 370 CA HIS C 29 -4.862 -7.501 4.171 1.00 0.36 C ATOM 371 C HIS C 29 -3.993 -8.135 3.089 1.00 0.34 C ATOM 372 O HIS C 29 -4.251 -9.258 2.662 1.00 0.40 O ATOM 373 CB HIS C 29 -6.140 -6.937 3.556 1.00 0.41 C ATOM 374 CG HIS C 29 -7.297 -6.891 4.507 1.00 0.68 C ATOM 375 ND1 HIS C 29 -8.439 -7.637 4.332 1.00 0.91 N ATOM 376 CD2 HIS C 29 -7.490 -6.177 5.642 1.00 1.16 C ATOM 377 CE1 HIS C 29 -9.283 -7.384 5.311 1.00 1.23 C ATOM 378 NE2 HIS C 29 -8.732 -6.501 6.120 1.00 1.43 N ATOM 0 H HIS C 29 -4.100 -5.565 4.416 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.121 -8.282 4.886 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -5.942 -5.930 3.189 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.415 -7.542 2.692 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -6.794 -5.482 6.087 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -10.261 -7.825 5.431 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -9.161 -6.121 6.964 1.00 1.43 H new ATOM 387 N CYS C 30 -2.971 -7.417 2.644 1.00 0.29 N ATOM 388 CA CYS C 30 -2.061 -7.945 1.636 1.00 0.33 C ATOM 389 C CYS C 30 -0.676 -7.330 1.826 1.00 0.31 C ATOM 390 O CYS C 30 -0.397 -6.743 2.867 1.00 0.31 O ATOM 391 CB CYS C 30 -2.594 -7.668 0.220 1.00 0.42 C ATOM 392 SG CYS C 30 -2.279 -6.000 -0.402 1.00 0.79 S ATOM 0 H CYS C 30 -2.752 -6.473 2.962 1.00 0.29 H new ATOM 0 HA CYS C 30 -1.988 -9.026 1.755 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.147 -8.386 -0.467 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.669 -7.846 0.212 1.00 0.42 H new ATOM 0 HG CYS C 30 -2.635 -5.128 0.494 1.00 0.79 H new ATOM 397 N ALA C 31 0.181 -7.461 0.830 1.00 0.34 N ATOM 398 CA ALA C 31 1.521 -6.907 0.896 1.00 0.37 C ATOM 399 C ALA C 31 1.595 -5.628 0.076 1.00 0.36 C ATOM 400 O ALA C 31 1.421 -5.655 -1.143 1.00 0.42 O ATOM 401 CB ALA C 31 2.543 -7.918 0.401 1.00 0.47 C ATOM 0 H ALA C 31 -0.029 -7.950 -0.040 1.00 0.34 H new ATOM 0 HA ALA C 31 1.752 -6.672 1.935 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.541 -7.484 0.458 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.500 -8.813 1.022 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.321 -8.183 -0.633 1.00 0.47 H new ATOM 407 N ALA C 32 1.840 -4.510 0.744 1.00 0.32 N ATOM 408 CA ALA C 32 1.889 -3.223 0.070 1.00 0.35 C ATOM 409 C ALA C 32 2.676 -2.208 0.878 1.00 0.33 C ATOM 410 O ALA C 32 2.665 -2.236 2.109 1.00 0.40 O ATOM 411 CB ALA C 32 0.483 -2.704 -0.187 1.00 0.37 C ATOM 0 H ALA C 32 2.007 -4.469 1.749 1.00 0.32 H new ATOM 0 HA ALA C 32 2.396 -3.367 -0.884 1.00 0.35 H new ATOM 0 HB1 ALA C 32 0.538 -1.740 -0.692 1.00 0.37 H new ATOM 0 HB2 ALA C 32 -0.057 -3.412 -0.815 1.00 0.37 H new ATOM 0 HB3 ALA C 32 -0.041 -2.587 0.762 1.00 0.37 H new ATOM 417 N ALA C 33 3.355 -1.319 0.175 1.00 0.38 N ATOM 418 CA ALA C 33 4.115 -0.251 0.796 1.00 0.38 C ATOM 419 C ALA C 33 3.787 1.070 0.125 1.00 0.37 C ATOM 420 O ALA C 33 4.107 1.283 -1.044 1.00 0.42 O ATOM 421 CB ALA C 33 5.599 -0.542 0.700 1.00 0.45 C ATOM 0 H ALA C 33 3.394 -1.318 -0.844 1.00 0.38 H new ATOM 0 HA ALA C 33 3.845 -0.186 1.850 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.159 0.266 1.169 1.00 0.45 H new ATOM 0 HB2 ALA C 33 5.820 -1.480 1.210 1.00 0.45 H new ATOM 0 HB3 ALA C 33 5.887 -0.622 -0.348 1.00 0.45 H new ATOM 427 N PHE C 34 3.139 1.949 0.861 1.00 0.34 N ATOM 428 CA PHE C 34 2.712 3.227 0.324 1.00 0.36 C ATOM 429 C PHE C 34 2.521 4.220 1.455 1.00 0.32 C ATOM 430 O PHE C 34 2.478 3.836 2.617 1.00 0.36 O ATOM 431 CB PHE C 34 1.397 3.057 -0.444 1.00 0.45 C ATOM 432 CG PHE C 34 0.261 2.545 0.404 1.00 0.47 C ATOM 433 CD1 PHE C 34 0.109 1.187 0.636 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.654 3.422 0.967 1.00 0.50 C ATOM 435 CE1 PHE C 34 -0.929 0.716 1.415 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.694 2.956 1.746 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.832 1.601 1.969 1.00 0.61 C ATOM 0 H PHE C 34 2.894 1.801 1.840 1.00 0.34 H new ATOM 0 HA PHE C 34 3.476 3.601 -0.357 1.00 0.36 H new ATOM 0 HB2 PHE C 34 1.112 4.016 -0.876 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.558 2.369 -1.274 1.00 0.45 H new ATOM 0 HD1 PHE C 34 0.810 0.489 0.203 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.552 4.483 0.794 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -1.034 -0.344 1.591 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.398 3.650 2.180 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.646 1.233 2.576 1.00 0.61 H new ATOM 447 N HIS C 35 2.426 5.490 1.120 1.00 0.32 N ATOM 448 CA HIS C 35 2.054 6.491 2.104 1.00 0.32 C ATOM 449 C HIS C 35 0.566 6.749 1.981 1.00 0.33 C ATOM 450 O HIS C 35 0.047 6.785 0.862 1.00 0.36 O ATOM 451 CB HIS C 35 2.826 7.803 1.909 1.00 0.33 C ATOM 452 CG HIS C 35 4.321 7.656 1.904 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.089 8.250 0.933 1.00 0.42 N ATOM 454 CD2 HIS C 35 5.134 6.993 2.762 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.343 7.939 1.211 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.423 7.176 2.317 1.00 0.42 N ATOM 0 H HIS C 35 2.599 5.854 0.183 1.00 0.32 H new ATOM 0 HA HIS C 35 2.304 6.115 3.096 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.516 8.255 0.967 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.545 8.496 2.702 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.828 6.428 3.630 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.194 8.256 0.626 1.00 0.42 H new ATOM 0 HE2 HIS C 35 7.273 6.806 2.742 1.00 0.42 H new ATOM 464 N TRP C 36 -0.121 6.876 3.105 1.00 0.33 N ATOM 465 CA TRP C 36 -1.571 7.082 3.105 1.00 0.34 C ATOM 466 C TRP C 36 -1.991 8.150 2.093 1.00 0.28 C ATOM 467 O TRP C 36 -2.825 7.895 1.219 1.00 0.37 O ATOM 468 CB TRP C 36 -2.047 7.478 4.503 1.00 0.47 C ATOM 469 CG TRP C 36 -3.534 7.615 4.606 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.239 8.758 4.851 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.501 6.570 4.458 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.585 8.486 4.868 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.772 7.148 4.628 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.412 5.199 4.198 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -6.944 6.403 4.546 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.577 4.461 4.117 1.00 0.66 C ATOM 477 CH2 TRP C 36 -6.828 5.064 4.290 1.00 0.68 C ATOM 0 H TRP C 36 0.298 6.841 4.034 1.00 0.33 H new ATOM 0 HA TRP C 36 -2.037 6.141 2.813 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -1.708 6.730 5.220 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.582 8.423 4.783 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -3.802 9.733 5.008 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.326 9.168 5.032 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.451 4.726 4.063 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -7.911 6.865 4.680 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -5.521 3.401 3.917 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -7.720 4.460 4.220 1.00 0.68 H new ATOM 488 N ARG C 37 -1.360 9.315 2.184 1.00 0.35 N ATOM 489 CA ARG C 37 -1.729 10.473 1.370 1.00 0.44 C ATOM 490 C ARG C 37 -1.361 10.283 -0.102 1.00 0.41 C ATOM 491 O ARG C 37 -1.694 11.113 -0.946 1.00 0.51 O ATOM 492 CB ARG C 37 -1.044 11.721 1.918 1.00 0.61 C ATOM 493 CG ARG C 37 -1.404 12.015 3.362 1.00 0.70 C ATOM 494 CD ARG C 37 -0.544 13.125 3.936 1.00 1.05 C ATOM 495 NE ARG C 37 0.866 12.738 4.001 1.00 1.72 N ATOM 496 CZ ARG C 37 1.795 13.420 4.667 1.00 2.32 C ATOM 497 NH1 ARG C 37 1.468 14.526 5.316 1.00 2.37 N ATOM 498 NH2 ARG C 37 3.051 12.992 4.682 1.00 3.33 N ATOM 0 H ARG C 37 -0.581 9.486 2.820 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.812 10.585 1.424 1.00 0.44 H new ATOM 0 HB2 ARG C 37 0.036 11.600 1.837 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -1.316 12.577 1.301 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -2.455 12.298 3.425 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -1.280 11.112 3.960 1.00 0.70 H new ATOM 0 HD2 ARG C 37 -0.648 14.020 3.323 1.00 1.05 H new ATOM 0 HD3 ARG C 37 -0.898 13.380 4.935 1.00 1.05 H new ATOM 0 HE ARG C 37 1.154 11.894 3.506 1.00 1.72 H new ATOM 0 HH11 ARG C 37 0.503 14.857 5.306 1.00 2.37 H new ATOM 0 HH12 ARG C 37 2.181 15.048 5.826 1.00 2.37 H new ATOM 0 HH21 ARG C 37 3.305 12.140 4.183 1.00 3.33 H new ATOM 0 HH22 ARG C 37 3.762 13.515 5.193 1.00 3.33 H new ATOM 512 N CYS C 38 -0.674 9.195 -0.404 1.00 0.37 N ATOM 513 CA CYS C 38 -0.278 8.895 -1.769 1.00 0.36 C ATOM 514 C CYS C 38 -1.327 8.030 -2.455 1.00 0.36 C ATOM 515 O CYS C 38 -1.396 7.968 -3.681 1.00 0.42 O ATOM 516 CB CYS C 38 1.105 8.243 -1.767 1.00 0.34 C ATOM 517 SG CYS C 38 2.323 9.287 -0.942 1.00 0.54 S ATOM 0 H CYS C 38 -0.377 8.501 0.282 1.00 0.37 H new ATOM 0 HA CYS C 38 -0.211 9.819 -2.344 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.053 7.277 -1.266 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.421 8.053 -2.793 1.00 0.34 H new ATOM 0 HG CYS C 38 3.449 9.234 -1.589 1.00 0.54 H new ATOM 522 N HIS C 39 -2.140 7.359 -1.653 1.00 0.35 N ATOM 523 CA HIS C 39 -3.256 6.582 -2.176 1.00 0.39 C ATOM 524 C HIS C 39 -4.572 7.314 -1.953 1.00 0.46 C ATOM 525 O HIS C 39 -5.471 7.260 -2.790 1.00 0.61 O ATOM 526 CB HIS C 39 -3.311 5.201 -1.525 1.00 0.43 C ATOM 527 CG HIS C 39 -2.475 4.176 -2.223 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.990 2.995 -2.701 1.00 0.55 N ATOM 529 CD2 HIS C 39 -1.153 4.151 -2.511 1.00 0.53 C ATOM 530 CE1 HIS C 39 -2.026 2.287 -3.251 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.897 2.964 -3.153 1.00 0.56 N ATOM 0 H HIS C 39 -2.049 7.336 -0.637 1.00 0.35 H new ATOM 0 HA HIS C 39 -3.101 6.455 -3.247 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.981 5.283 -0.490 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -4.346 4.860 -1.503 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -0.433 4.922 -2.279 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -2.140 1.314 -3.706 1.00 0.59 H new ATOM 0 HE2 HIS C 39 0.013 2.657 -3.496 1.00 0.56 H new ATOM 540 N PHE C 40 -4.678 7.999 -0.827 1.00 0.41 N ATOM 541 CA PHE C 40 -5.884 8.734 -0.481 1.00 0.49 C ATOM 542 C PHE C 40 -5.557 10.206 -0.268 1.00 0.54 C ATOM 543 O PHE C 40 -4.461 10.541 0.175 1.00 0.72 O ATOM 544 CB PHE C 40 -6.517 8.154 0.788 1.00 0.51 C ATOM 545 CG PHE C 40 -7.087 6.773 0.616 1.00 0.56 C ATOM 546 CD1 PHE C 40 -6.286 5.655 0.783 1.00 0.55 C ATOM 547 CD2 PHE C 40 -8.420 6.593 0.280 1.00 0.71 C ATOM 548 CE1 PHE C 40 -6.802 4.384 0.620 1.00 0.66 C ATOM 549 CE2 PHE C 40 -8.942 5.324 0.117 1.00 0.80 C ATOM 550 CZ PHE C 40 -8.150 4.222 0.309 1.00 0.77 C ATOM 0 H PHE C 40 -3.936 8.062 -0.130 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.594 8.641 -1.303 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.765 8.129 1.577 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.309 8.823 1.124 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -5.245 5.779 1.044 1.00 0.55 H new ATOM 0 HD2 PHE C 40 -9.057 7.454 0.144 1.00 0.71 H new ATOM 0 HE1 PHE C 40 -6.163 3.520 0.733 1.00 0.66 H new ATOM 0 HE2 PHE C 40 -9.978 5.200 -0.163 1.00 0.80 H new ATOM 0 HZ PHE C 40 -8.570 3.231 0.219 1.00 0.77 H new ATOM 560 N PRO C 41 -6.493 11.107 -0.601 1.00 0.89 N ATOM 561 CA PRO C 41 -6.321 12.541 -0.371 1.00 1.04 C ATOM 562 C PRO C 41 -6.234 12.865 1.115 1.00 1.30 C ATOM 563 O PRO C 41 -6.682 12.089 1.962 1.00 1.93 O ATOM 564 CB PRO C 41 -7.583 13.163 -0.980 1.00 1.81 C ATOM 565 CG PRO C 41 -8.579 12.058 -1.004 1.00 2.12 C ATOM 566 CD PRO C 41 -7.788 10.802 -1.227 1.00 1.43 C ATOM 0 HA PRO C 41 -5.398 12.919 -0.811 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -7.938 14.002 -0.382 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -7.391 13.544 -1.983 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -9.133 12.010 -0.067 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -9.310 12.207 -1.799 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -8.265 9.938 -0.765 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -7.680 10.577 -2.288 1.00 1.43 H new ATOM 574 N ALA C 42 -5.672 14.026 1.418 1.00 1.64 N ATOM 575 CA ALA C 42 -5.418 14.438 2.797 1.00 2.34 C ATOM 576 C ALA C 42 -6.712 14.684 3.567 1.00 1.92 C ATOM 577 O ALA C 42 -6.690 14.895 4.779 1.00 2.41 O ATOM 578 CB ALA C 42 -4.546 15.683 2.819 1.00 3.30 C ATOM 0 H ALA C 42 -5.379 14.709 0.720 1.00 1.64 H new ATOM 0 HA ALA C 42 -4.894 13.621 3.293 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -4.363 15.981 3.851 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -3.596 15.470 2.329 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -5.053 16.492 2.292 1.00 3.30 H new ATOM 584 N GLY C 43 -7.834 14.659 2.858 1.00 1.37 N ATOM 585 CA GLY C 43 -9.124 14.798 3.504 1.00 1.46 C ATOM 586 C GLY C 43 -9.613 13.480 4.073 1.00 1.21 C ATOM 587 O GLY C 43 -10.628 13.432 4.770 1.00 1.41 O ATOM 0 H GLY C 43 -7.873 14.545 1.845 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -9.053 15.535 4.304 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -9.851 15.176 2.786 1.00 1.46 H new ATOM 591 N THR C 44 -8.891 12.410 3.769 1.00 0.90 N ATOM 592 CA THR C 44 -9.221 11.091 4.273 1.00 0.76 C ATOM 593 C THR C 44 -8.364 10.763 5.494 1.00 0.65 C ATOM 594 O THR C 44 -7.143 10.949 5.479 1.00 0.73 O ATOM 595 CB THR C 44 -9.001 10.017 3.189 1.00 0.83 C ATOM 596 OG1 THR C 44 -9.644 10.413 1.971 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.555 8.674 3.634 1.00 0.99 C ATOM 0 H THR C 44 -8.066 12.435 3.170 1.00 0.90 H new ATOM 0 HA THR C 44 -10.273 11.093 4.557 1.00 0.76 H new ATOM 0 HB THR C 44 -7.928 9.917 3.025 1.00 0.83 H new ATOM 0 HG1 THR C 44 -9.499 9.727 1.286 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.387 7.934 2.852 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.051 8.357 4.547 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.625 8.766 3.823 1.00 0.99 H new ATOM 605 N SER C 45 -9.001 10.273 6.545 1.00 0.67 N ATOM 606 CA SER C 45 -8.301 9.941 7.771 1.00 0.69 C ATOM 607 C SER C 45 -7.802 8.501 7.719 1.00 0.61 C ATOM 608 O SER C 45 -8.476 7.620 7.181 1.00 0.66 O ATOM 609 CB SER C 45 -9.225 10.142 8.975 1.00 0.91 C ATOM 610 OG SER C 45 -8.543 9.907 10.195 1.00 1.60 O ATOM 0 H SER C 45 -10.005 10.097 6.572 1.00 0.67 H new ATOM 0 HA SER C 45 -7.441 10.603 7.876 1.00 0.69 H new ATOM 0 HB2 SER C 45 -9.620 11.158 8.967 1.00 0.91 H new ATOM 0 HB3 SER C 45 -10.078 9.468 8.898 1.00 0.91 H new ATOM 0 HG SER C 45 -9.158 10.045 10.945 1.00 1.60 H new ATOM 616 N ARG C 46 -6.615 8.276 8.262 1.00 0.66 N ATOM 617 CA ARG C 46 -6.009 6.954 8.263 1.00 0.70 C ATOM 618 C ARG C 46 -6.586 6.094 9.385 1.00 0.82 C ATOM 619 O ARG C 46 -6.604 6.513 10.545 1.00 0.97 O ATOM 620 CB ARG C 46 -4.492 7.059 8.432 1.00 0.86 C ATOM 621 CG ARG C 46 -3.801 5.708 8.419 1.00 1.10 C ATOM 622 CD ARG C 46 -2.358 5.795 8.885 1.00 1.09 C ATOM 623 NE ARG C 46 -1.725 4.475 8.917 1.00 1.43 N ATOM 624 CZ ARG C 46 -1.725 3.672 9.984 1.00 1.76 C ATOM 625 NH1 ARG C 46 -2.315 4.056 11.108 1.00 1.65 N ATOM 626 NH2 ARG C 46 -1.134 2.485 9.924 1.00 2.68 N ATOM 0 H ARG C 46 -6.050 8.997 8.710 1.00 0.66 H new ATOM 0 HA ARG C 46 -6.232 6.484 7.305 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -4.084 7.677 7.632 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -4.270 7.566 9.371 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -4.347 5.017 9.061 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -3.831 5.297 7.410 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -1.798 6.452 8.219 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -2.322 6.242 9.879 1.00 1.09 H new ATOM 0 HE ARG C 46 -1.255 4.149 8.072 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -2.771 4.967 11.159 1.00 1.65 H new ATOM 0 HH12 ARG C 46 -2.313 3.440 11.921 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -0.679 2.185 9.062 1.00 2.68 H new ATOM 0 HH22 ARG C 46 -1.135 1.873 10.740 1.00 2.68 H new ATOM 640 N PRO C 47 -7.070 4.887 9.048 1.00 0.82 N ATOM 641 CA PRO C 47 -7.557 3.923 10.039 1.00 1.01 C ATOM 642 C PRO C 47 -6.482 3.569 11.057 1.00 1.13 C ATOM 643 O PRO C 47 -5.327 3.330 10.698 1.00 1.14 O ATOM 644 CB PRO C 47 -7.909 2.686 9.207 1.00 1.02 C ATOM 645 CG PRO C 47 -8.107 3.192 7.823 1.00 0.83 C ATOM 646 CD PRO C 47 -7.191 4.372 7.674 1.00 0.70 C ATOM 0 HA PRO C 47 -8.396 4.320 10.610 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -7.110 1.945 9.245 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -8.811 2.202 9.582 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -7.871 2.421 7.089 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -9.145 3.482 7.659 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.223 4.080 7.268 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -7.607 5.121 7.000 1.00 0.70 H new ATOM 654 N GLY C 48 -6.866 3.536 12.325 1.00 1.31 N ATOM 655 CA GLY C 48 -5.928 3.211 13.378 1.00 1.49 C ATOM 656 C GLY C 48 -5.686 1.723 13.470 1.00 1.61 C ATOM 657 O GLY C 48 -4.644 1.278 13.956 1.00 1.90 O ATOM 0 H GLY C 48 -7.815 3.730 12.644 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -4.983 3.723 13.195 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -6.309 3.577 14.331 1.00 1.49 H new ATOM 661 N THR C 49 -6.653 0.953 13.003 1.00 1.53 N ATOM 662 CA THR C 49 -6.532 -0.489 12.974 1.00 1.70 C ATOM 663 C THR C 49 -7.098 -1.032 11.664 1.00 1.25 C ATOM 664 O THR C 49 -8.154 -0.592 11.200 1.00 1.89 O ATOM 665 CB THR C 49 -7.241 -1.137 14.187 1.00 2.25 C ATOM 666 OG1 THR C 49 -7.078 -2.560 14.161 1.00 2.72 O ATOM 667 CG2 THR C 49 -8.721 -0.794 14.208 1.00 2.75 C ATOM 0 H THR C 49 -7.536 1.308 12.637 1.00 1.53 H new ATOM 0 HA THR C 49 -5.475 -0.746 13.037 1.00 1.70 H new ATOM 0 HB THR C 49 -6.780 -0.737 15.090 1.00 2.25 H new ATOM 0 HG1 THR C 49 -7.530 -2.955 14.935 1.00 2.72 H new ATOM 0 HG21 THR C 49 -9.191 -1.264 15.072 1.00 2.75 H new ATOM 0 HG22 THR C 49 -8.843 0.287 14.272 1.00 2.75 H new ATOM 0 HG23 THR C 49 -9.192 -1.159 13.295 1.00 2.75 H new ATOM 675 N GLY C 50 -6.377 -1.960 11.054 1.00 0.82 N ATOM 676 CA GLY C 50 -6.825 -2.542 9.808 1.00 0.74 C ATOM 677 C GLY C 50 -6.578 -1.628 8.628 1.00 0.57 C ATOM 678 O GLY C 50 -7.500 -1.312 7.873 1.00 0.60 O ATOM 0 H GLY C 50 -5.488 -2.321 11.401 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -6.310 -3.489 9.646 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -7.890 -2.765 9.876 1.00 0.74 H new ATOM 682 N LEU C 51 -5.334 -1.187 8.476 1.00 0.50 N ATOM 683 CA LEU C 51 -4.963 -0.336 7.356 1.00 0.41 C ATOM 684 C LEU C 51 -5.034 -1.142 6.061 1.00 0.32 C ATOM 685 O LEU C 51 -4.381 -2.180 5.923 1.00 0.33 O ATOM 686 CB LEU C 51 -3.550 0.232 7.575 1.00 0.50 C ATOM 687 CG LEU C 51 -3.178 1.484 6.760 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.975 1.158 5.289 1.00 0.87 C ATOM 689 CD2 LEU C 51 -4.241 2.554 6.917 1.00 0.86 C ATOM 0 H LEU C 51 -4.568 -1.405 9.114 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.657 0.501 7.284 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -3.438 0.468 8.633 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.828 -0.552 7.345 1.00 0.50 H new ATOM 0 HG LEU C 51 -2.233 1.860 7.151 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.714 2.067 4.748 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -2.170 0.430 5.185 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.895 0.743 4.878 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -3.962 3.432 6.334 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -5.198 2.171 6.561 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -4.328 2.829 7.968 1.00 0.86 H new ATOM 701 N ARG C 52 -5.831 -0.664 5.121 1.00 0.32 N ATOM 702 CA ARG C 52 -6.043 -1.367 3.868 1.00 0.33 C ATOM 703 C ARG C 52 -5.584 -0.514 2.695 1.00 0.32 C ATOM 704 O ARG C 52 -5.840 0.689 2.654 1.00 0.42 O ATOM 705 CB ARG C 52 -7.525 -1.713 3.713 1.00 0.48 C ATOM 706 CG ARG C 52 -8.045 -2.666 4.779 1.00 0.66 C ATOM 707 CD ARG C 52 -9.563 -2.696 4.798 1.00 0.79 C ATOM 708 NE ARG C 52 -10.121 -1.409 5.204 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.294 -0.936 4.793 1.00 1.77 C ATOM 710 NH1 ARG C 52 -12.066 -1.653 3.984 1.00 1.77 N ATOM 711 NH2 ARG C 52 -11.698 0.258 5.202 1.00 2.65 N ATOM 0 H ARG C 52 -6.345 0.213 5.203 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.458 -2.286 3.879 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -8.109 -0.793 3.744 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.684 -2.158 2.731 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.661 -3.669 4.592 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -7.673 -2.360 5.757 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.935 -2.958 3.807 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -9.904 -3.473 5.482 1.00 0.79 H new ATOM 0 HE ARG C 52 -9.575 -0.834 5.846 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.761 -2.575 3.673 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -12.964 -1.281 3.674 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -11.110 0.808 5.828 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -12.597 0.627 4.891 1.00 2.65 H new ATOM 725 N CYS C 53 -4.889 -1.139 1.755 1.00 0.33 N ATOM 726 CA CYS C 53 -4.448 -0.450 0.554 1.00 0.41 C ATOM 727 C CYS C 53 -5.637 -0.212 -0.377 1.00 0.45 C ATOM 728 O CYS C 53 -6.707 -0.778 -0.158 1.00 0.47 O ATOM 729 CB CYS C 53 -3.370 -1.262 -0.166 1.00 0.47 C ATOM 730 SG CYS C 53 -4.002 -2.691 -1.068 1.00 0.49 S ATOM 0 H CYS C 53 -4.619 -2.122 1.802 1.00 0.33 H new ATOM 0 HA CYS C 53 -4.022 0.511 0.841 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -2.844 -0.610 -0.863 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.638 -1.603 0.566 1.00 0.47 H new ATOM 0 HG CYS C 53 -3.318 -3.747 -0.742 1.00 0.49 H new ATOM 735 N ARG C 54 -5.423 0.582 -1.425 1.00 0.58 N ATOM 736 CA ARG C 54 -6.493 0.991 -2.342 1.00 0.68 C ATOM 737 C ARG C 54 -7.322 -0.202 -2.820 1.00 0.64 C ATOM 738 O ARG C 54 -8.552 -0.175 -2.755 1.00 0.68 O ATOM 739 CB ARG C 54 -5.891 1.744 -3.539 1.00 0.87 C ATOM 740 CG ARG C 54 -6.838 1.928 -4.714 1.00 1.28 C ATOM 741 CD ARG C 54 -6.208 2.777 -5.810 1.00 1.82 C ATOM 742 NE ARG C 54 -6.011 4.164 -5.381 1.00 2.43 N ATOM 743 CZ ARG C 54 -5.189 5.030 -5.974 1.00 3.20 C ATOM 744 NH1 ARG C 54 -4.463 4.663 -7.022 1.00 3.47 N ATOM 745 NH2 ARG C 54 -5.105 6.275 -5.521 1.00 4.09 N ATOM 0 H ARG C 54 -4.507 0.961 -1.664 1.00 0.58 H new ATOM 0 HA ARG C 54 -7.167 1.653 -1.799 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -5.556 2.725 -3.203 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -5.007 1.206 -3.883 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -7.111 0.953 -5.119 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -7.759 2.400 -4.370 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -5.249 2.346 -6.097 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -6.844 2.758 -6.695 1.00 1.82 H new ATOM 0 HE ARG C 54 -6.540 4.490 -4.572 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -4.531 3.711 -7.381 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -3.837 5.333 -7.469 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -5.668 6.566 -4.722 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -4.477 6.941 -5.972 1.00 4.09 H new ATOM 759 N SER C 55 -6.647 -1.252 -3.268 1.00 0.62 N ATOM 760 CA SER C 55 -7.324 -2.432 -3.785 1.00 0.65 C ATOM 761 C SER C 55 -8.156 -3.123 -2.698 1.00 0.60 C ATOM 762 O SER C 55 -9.317 -3.465 -2.923 1.00 0.68 O ATOM 763 CB SER C 55 -6.298 -3.401 -4.372 1.00 0.72 C ATOM 764 OG SER C 55 -5.474 -2.747 -5.323 1.00 1.54 O ATOM 0 H SER C 55 -5.629 -1.310 -3.283 1.00 0.62 H new ATOM 0 HA SER C 55 -8.010 -2.116 -4.571 1.00 0.65 H new ATOM 0 HB2 SER C 55 -5.682 -3.813 -3.573 1.00 0.72 H new ATOM 0 HB3 SER C 55 -6.811 -4.239 -4.844 1.00 0.72 H new ATOM 0 HG SER C 55 -4.823 -3.384 -5.685 1.00 1.54 H new ATOM 770 N CYS C 56 -7.572 -3.298 -1.516 1.00 0.52 N ATOM 771 CA CYS C 56 -8.255 -3.994 -0.427 1.00 0.54 C ATOM 772 C CYS C 56 -9.386 -3.148 0.166 1.00 0.61 C ATOM 773 O CYS C 56 -10.398 -3.685 0.617 1.00 0.72 O ATOM 774 CB CYS C 56 -7.271 -4.388 0.678 1.00 0.50 C ATOM 775 SG CYS C 56 -6.020 -5.594 0.176 1.00 0.65 S ATOM 0 H CYS C 56 -6.634 -2.970 -1.287 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.690 -4.898 -0.853 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.768 -3.490 1.036 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.833 -4.795 1.519 1.00 0.50 H new ATOM 0 HG CYS C 56 -4.911 -5.360 0.813 1.00 0.65 H new ATOM 780 N SER C 57 -9.217 -1.830 0.168 1.00 0.62 N ATOM 781 CA SER C 57 -10.217 -0.943 0.753 1.00 0.74 C ATOM 782 C SER C 57 -11.377 -0.697 -0.211 1.00 0.89 C ATOM 783 O SER C 57 -12.437 -0.212 0.188 1.00 1.13 O ATOM 784 CB SER C 57 -9.571 0.385 1.155 1.00 0.78 C ATOM 785 OG SER C 57 -8.909 0.989 0.055 1.00 1.25 O ATOM 0 H SER C 57 -8.404 -1.355 -0.225 1.00 0.62 H new ATOM 0 HA SER C 57 -10.620 -1.429 1.642 1.00 0.74 H new ATOM 0 HB2 SER C 57 -10.334 1.062 1.539 1.00 0.78 H new ATOM 0 HB3 SER C 57 -8.859 0.216 1.963 1.00 0.78 H new ATOM 0 HG SER C 57 -8.049 0.543 -0.095 1.00 1.25 H new ATOM 791 N GLY C 58 -11.181 -1.051 -1.470 1.00 0.86 N ATOM 792 CA GLY C 58 -12.210 -0.847 -2.465 1.00 1.06 C ATOM 793 C GLY C 58 -12.976 -2.118 -2.757 1.00 1.50 C ATOM 794 O GLY C 58 -12.820 -3.120 -2.054 1.00 2.19 O ATOM 0 H GLY C 58 -10.324 -1.478 -1.822 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -12.901 -0.078 -2.119 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -11.757 -0.478 -3.385 1.00 1.06 H new