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 -130:sc= -1 USER MOD Set 1.2: C 18 CYS SG : rot 141:sc= 0.975 USER MOD Set 1.3: C 35 HIS : no HD1:sc= -0.785 X(o=-4.5,f=-4.3) USER MOD Set 1.4: C 38 CYS SG : rot -144:sc= -3.64! USER MOD Set 2.1: C 27 CYS SG : rot 152:sc= 1.98 USER MOD Set 2.2: C 30 CYS SG : rot -52:sc= 0.691 USER MOD Set 2.3: C 53 CYS SG : rot -127:sc= 0.748 USER MOD Set 2.4: C 56 CYS SG : rot 150:sc= 0.297 USER MOD Set 3.1: C 28 THR OG1 : rot -68:sc= 0.818 USER MOD Set 3.2: C 29 HIS : no HD1:sc= 0 X(o=0.82,f=0.4) USER MOD Single : C 22 THR OG1 : rot -71:sc= 0.713 USER MOD Single : C 39 HIS : no HD1:sc= -0.344 X(o=-0.34,f=-0.016) 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= 0.0305 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot -66:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 167 N ARG C 14 8.098 -0.154 -1.665 1.00 1.06 N ATOM 168 CA ARG C 14 8.189 1.288 -1.487 1.00 0.77 C ATOM 169 C ARG C 14 6.950 1.963 -2.043 1.00 0.65 C ATOM 170 O ARG C 14 6.202 1.366 -2.817 1.00 0.73 O ATOM 171 CB ARG C 14 9.421 1.850 -2.204 1.00 0.75 C ATOM 172 CG ARG C 14 10.742 1.519 -1.533 1.00 1.01 C ATOM 173 CD ARG C 14 11.897 2.225 -2.219 1.00 1.12 C ATOM 174 NE ARG C 14 13.144 2.075 -1.477 1.00 1.74 N ATOM 175 CZ ARG C 14 14.157 2.937 -1.534 1.00 2.20 C ATOM 176 NH1 ARG C 14 14.081 4.011 -2.318 1.00 2.19 N ATOM 177 NH2 ARG C 14 15.247 2.723 -0.805 1.00 3.18 N ATOM 0 HA ARG C 14 8.273 1.487 -0.419 1.00 0.77 H new ATOM 0 HB2 ARG C 14 9.439 1.466 -3.224 1.00 0.75 H new ATOM 0 HB3 ARG C 14 9.324 2.933 -2.273 1.00 0.75 H new ATOM 0 HG2 ARG C 14 10.704 1.813 -0.484 1.00 1.01 H new ATOM 0 HG3 ARG C 14 10.905 0.442 -1.557 1.00 1.01 H new ATOM 0 HD2 ARG C 14 12.022 1.823 -3.225 1.00 1.12 H new ATOM 0 HD3 ARG C 14 11.663 3.284 -2.326 1.00 1.12 H new ATOM 0 HE ARG C 14 13.246 1.257 -0.876 1.00 1.74 H new ATOM 0 HH11 ARG C 14 13.244 4.176 -2.878 1.00 2.19 H new ATOM 0 HH12 ARG C 14 14.859 4.669 -2.359 1.00 2.19 H new ATOM 0 HH21 ARG C 14 15.306 1.901 -0.204 1.00 3.18 H new ATOM 0 HH22 ARG C 14 16.025 3.381 -0.846 1.00 3.18 H new ATOM 191 N CYS C 15 6.747 3.212 -1.654 1.00 0.53 N ATOM 192 CA CYS C 15 5.659 4.010 -2.185 1.00 0.46 C ATOM 193 C CYS C 15 5.932 4.337 -3.645 1.00 0.42 C ATOM 194 O CYS C 15 6.807 5.145 -3.946 1.00 0.40 O ATOM 195 CB CYS C 15 5.512 5.296 -1.366 1.00 0.46 C ATOM 196 SG CYS C 15 4.374 6.518 -2.061 1.00 0.48 S ATOM 0 H CYS C 15 7.327 3.695 -0.968 1.00 0.53 H new ATOM 0 HA CYS C 15 4.728 3.447 -2.119 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.173 5.034 -0.364 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.495 5.756 -1.260 1.00 0.46 H new ATOM 0 HG CYS C 15 4.954 7.681 -2.096 1.00 0.48 H new ATOM 201 N GLY C 16 5.179 3.710 -4.545 1.00 0.56 N ATOM 202 CA GLY C 16 5.391 3.896 -5.973 1.00 0.65 C ATOM 203 C GLY C 16 5.157 5.326 -6.419 1.00 0.54 C ATOM 204 O GLY C 16 5.568 5.726 -7.507 1.00 0.61 O ATOM 0 H GLY C 16 4.420 3.071 -4.309 1.00 0.56 H new ATOM 0 HA2 GLY C 16 6.410 3.603 -6.226 1.00 0.65 H new ATOM 0 HA3 GLY C 16 4.723 3.234 -6.524 1.00 0.65 H new ATOM 208 N VAL C 17 4.494 6.099 -5.574 1.00 0.52 N ATOM 209 CA VAL C 17 4.241 7.502 -5.857 1.00 0.65 C ATOM 210 C VAL C 17 5.501 8.333 -5.613 1.00 0.66 C ATOM 211 O VAL C 17 5.730 9.344 -6.274 1.00 0.86 O ATOM 212 CB VAL C 17 3.091 8.042 -4.980 1.00 0.78 C ATOM 213 CG1 VAL C 17 2.775 9.492 -5.319 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.852 7.172 -5.130 1.00 0.94 C ATOM 0 H VAL C 17 4.120 5.776 -4.682 1.00 0.52 H new ATOM 0 HA VAL C 17 3.953 7.584 -6.905 1.00 0.65 H new ATOM 0 HB VAL C 17 3.415 8.006 -3.940 1.00 0.78 H new ATOM 0 HG11 VAL C 17 1.961 9.845 -4.685 1.00 1.04 H new ATOM 0 HG12 VAL C 17 3.659 10.106 -5.150 1.00 1.04 H new ATOM 0 HG13 VAL C 17 2.478 9.565 -6.365 1.00 1.04 H new ATOM 0 HG21 VAL C 17 1.052 7.568 -4.505 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.532 7.171 -6.172 1.00 0.94 H new ATOM 0 HG23 VAL C 17 2.084 6.153 -4.821 1.00 0.94 H new ATOM 224 N CYS C 18 6.325 7.880 -4.674 1.00 0.55 N ATOM 225 CA CYS C 18 7.510 8.629 -4.269 1.00 0.70 C ATOM 226 C CYS C 18 8.808 7.959 -4.725 1.00 0.68 C ATOM 227 O CYS C 18 9.812 8.628 -4.965 1.00 0.84 O ATOM 228 CB CYS C 18 7.529 8.794 -2.749 1.00 0.82 C ATOM 229 SG CYS C 18 6.191 9.818 -2.101 1.00 0.82 S ATOM 0 H CYS C 18 6.194 6.998 -4.179 1.00 0.55 H new ATOM 0 HA CYS C 18 7.454 9.604 -4.753 1.00 0.70 H new ATOM 0 HB2 CYS C 18 7.474 7.808 -2.287 1.00 0.82 H new ATOM 0 HB3 CYS C 18 8.483 9.232 -2.454 1.00 0.82 H new ATOM 0 HG CYS C 18 5.757 9.310 -0.986 1.00 0.82 H new ATOM 234 N GLY C 19 8.785 6.637 -4.836 1.00 0.60 N ATOM 235 CA GLY C 19 9.998 5.892 -5.123 1.00 0.67 C ATOM 236 C GLY C 19 10.793 5.646 -3.858 1.00 0.68 C ATOM 237 O GLY C 19 11.887 5.076 -3.886 1.00 0.77 O ATOM 0 H GLY C 19 7.947 6.065 -4.732 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.743 4.940 -5.588 1.00 0.67 H new ATOM 0 HA3 GLY C 19 10.607 6.443 -5.839 1.00 0.67 H new ATOM 241 N ASP C 20 10.213 6.069 -2.743 1.00 0.70 N ATOM 242 CA ASP C 20 10.853 5.999 -1.440 1.00 0.70 C ATOM 243 C ASP C 20 9.956 5.230 -0.475 1.00 0.52 C ATOM 244 O ASP C 20 8.736 5.188 -0.660 1.00 0.44 O ATOM 245 CB ASP C 20 11.107 7.421 -0.925 1.00 0.80 C ATOM 246 CG ASP C 20 11.772 7.456 0.433 1.00 1.30 C ATOM 247 OD1 ASP C 20 11.065 7.302 1.452 1.00 2.10 O ATOM 248 OD2 ASP C 20 13.002 7.629 0.488 1.00 1.40 O ATOM 0 H ASP C 20 9.277 6.474 -2.719 1.00 0.70 H new ATOM 0 HA ASP C 20 11.807 5.478 -1.519 1.00 0.70 H new ATOM 0 HB2 ASP C 20 11.732 7.953 -1.642 1.00 0.80 H new ATOM 0 HB3 ASP C 20 10.158 7.955 -0.871 1.00 0.80 H new ATOM 253 N GLY C 21 10.545 4.614 0.538 1.00 0.55 N ATOM 254 CA GLY C 21 9.764 3.819 1.464 1.00 0.51 C ATOM 255 C GLY C 21 10.067 4.120 2.918 1.00 0.45 C ATOM 256 O GLY C 21 9.908 3.251 3.777 1.00 0.51 O ATOM 0 H GLY C 21 11.545 4.649 0.736 1.00 0.55 H new ATOM 0 HA2 GLY C 21 8.704 3.994 1.277 1.00 0.51 H new ATOM 0 HA3 GLY C 21 9.952 2.762 1.272 1.00 0.51 H new ATOM 260 N THR C 22 10.502 5.340 3.209 1.00 0.44 N ATOM 261 CA THR C 22 10.752 5.725 4.587 1.00 0.46 C ATOM 262 C THR C 22 9.431 6.027 5.284 1.00 0.39 C ATOM 263 O THR C 22 8.546 6.674 4.706 1.00 0.41 O ATOM 264 CB THR C 22 11.713 6.939 4.707 1.00 0.60 C ATOM 265 OG1 THR C 22 12.209 7.041 6.050 1.00 1.06 O ATOM 266 CG2 THR C 22 11.032 8.249 4.330 1.00 0.90 C ATOM 0 H THR C 22 10.686 6.068 2.519 1.00 0.44 H new ATOM 0 HA THR C 22 11.246 4.884 5.074 1.00 0.46 H new ATOM 0 HB THR C 22 12.534 6.769 4.010 1.00 0.60 H new ATOM 0 HG1 THR C 22 11.487 7.334 6.644 1.00 1.06 H new ATOM 0 HG21 THR C 22 11.742 9.070 4.429 1.00 0.90 H new ATOM 0 HG22 THR C 22 10.683 8.194 3.299 1.00 0.90 H new ATOM 0 HG23 THR C 22 10.183 8.422 4.992 1.00 0.90 H new ATOM 274 N ASP C 23 9.287 5.513 6.508 1.00 0.41 N ATOM 275 CA ASP C 23 8.083 5.727 7.306 1.00 0.45 C ATOM 276 C ASP C 23 6.849 5.317 6.515 1.00 0.38 C ATOM 277 O ASP C 23 5.828 6.006 6.518 1.00 0.42 O ATOM 278 CB ASP C 23 7.979 7.196 7.735 1.00 0.59 C ATOM 279 CG ASP C 23 9.164 7.646 8.564 1.00 1.39 C ATOM 280 OD1 ASP C 23 10.231 7.939 7.981 1.00 2.23 O ATOM 281 OD2 ASP C 23 9.040 7.711 9.807 1.00 1.75 O ATOM 0 H ASP C 23 9.996 4.942 6.968 1.00 0.41 H new ATOM 0 HA ASP C 23 8.145 5.110 8.202 1.00 0.45 H new ATOM 0 HB2 ASP C 23 7.901 7.825 6.848 1.00 0.59 H new ATOM 0 HB3 ASP C 23 7.063 7.339 8.309 1.00 0.59 H new ATOM 286 N VAL C 24 6.954 4.180 5.845 1.00 0.33 N ATOM 287 CA VAL C 24 5.926 3.746 4.920 1.00 0.31 C ATOM 288 C VAL C 24 4.869 2.922 5.645 1.00 0.32 C ATOM 289 O VAL C 24 5.157 2.262 6.647 1.00 0.39 O ATOM 290 CB VAL C 24 6.538 2.927 3.755 1.00 0.36 C ATOM 291 CG1 VAL C 24 6.890 1.509 4.184 1.00 1.14 C ATOM 292 CG2 VAL C 24 5.615 2.922 2.553 1.00 1.16 C ATOM 0 H VAL C 24 7.745 3.541 5.927 1.00 0.33 H new ATOM 0 HA VAL C 24 5.452 4.634 4.502 1.00 0.31 H new ATOM 0 HB VAL C 24 7.468 3.416 3.466 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.316 0.968 3.339 1.00 1.14 H new ATOM 0 HG12 VAL C 24 7.617 1.544 4.996 1.00 1.14 H new ATOM 0 HG13 VAL C 24 5.990 0.998 4.525 1.00 1.14 H new ATOM 0 HG21 VAL C 24 6.067 2.341 1.749 1.00 1.16 H new ATOM 0 HG22 VAL C 24 4.660 2.476 2.830 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.453 3.945 2.214 1.00 1.16 H new ATOM 302 N LEU C 25 3.641 2.990 5.159 1.00 0.29 N ATOM 303 CA LEU C 25 2.554 2.240 5.751 1.00 0.30 C ATOM 304 C LEU C 25 2.381 0.915 5.025 1.00 0.30 C ATOM 305 O LEU C 25 2.548 0.832 3.807 1.00 0.34 O ATOM 306 CB LEU C 25 1.256 3.055 5.704 1.00 0.31 C ATOM 307 CG LEU C 25 1.278 4.356 6.510 1.00 0.37 C ATOM 308 CD1 LEU C 25 -0.034 5.099 6.351 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.549 4.073 7.979 1.00 0.48 C ATOM 0 H LEU C 25 3.375 3.559 4.355 1.00 0.29 H new ATOM 0 HA LEU C 25 2.792 2.037 6.795 1.00 0.30 H new ATOM 0 HB2 LEU C 25 1.032 3.293 4.664 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.440 2.432 6.071 1.00 0.31 H new ATOM 0 HG LEU C 25 2.083 4.983 6.126 1.00 0.37 H new ATOM 0 HD11 LEU C 25 -0.002 6.022 6.930 1.00 0.39 H new ATOM 0 HD12 LEU C 25 -0.193 5.336 5.299 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -0.852 4.474 6.709 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.561 5.011 8.534 1.00 0.48 H new ATOM 0 HD22 LEU C 25 0.766 3.426 8.375 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.515 3.578 8.082 1.00 0.48 H new ATOM 321 N ARG C 26 2.055 -0.113 5.785 1.00 0.31 N ATOM 322 CA ARG C 26 1.890 -1.453 5.249 1.00 0.33 C ATOM 323 C ARG C 26 0.427 -1.854 5.266 1.00 0.29 C ATOM 324 O ARG C 26 -0.308 -1.503 6.193 1.00 0.35 O ATOM 325 CB ARG C 26 2.704 -2.443 6.080 1.00 0.42 C ATOM 326 CG ARG C 26 4.205 -2.240 5.976 1.00 0.98 C ATOM 327 CD ARG C 26 4.729 -2.646 4.609 1.00 0.95 C ATOM 328 NE ARG C 26 4.461 -4.056 4.323 1.00 1.64 N ATOM 329 CZ ARG C 26 5.006 -4.732 3.314 1.00 2.21 C ATOM 330 NH1 ARG C 26 5.873 -4.143 2.500 1.00 2.24 N ATOM 331 NH2 ARG C 26 4.693 -6.007 3.129 1.00 3.18 N ATOM 0 H ARG C 26 1.897 -0.044 6.790 1.00 0.31 H new ATOM 0 HA ARG C 26 2.245 -1.464 4.218 1.00 0.33 H new ATOM 0 HB2 ARG C 26 2.406 -2.357 7.125 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.461 -3.457 5.762 1.00 0.42 H new ATOM 0 HG2 ARG C 26 4.445 -1.193 6.163 1.00 0.98 H new ATOM 0 HG3 ARG C 26 4.706 -2.825 6.747 1.00 0.98 H new ATOM 0 HD2 ARG C 26 4.266 -2.025 3.843 1.00 0.95 H new ATOM 0 HD3 ARG C 26 5.802 -2.463 4.562 1.00 0.95 H new ATOM 0 HE ARG C 26 3.815 -4.553 4.936 1.00 1.64 H new ATOM 0 HH11 ARG C 26 6.126 -3.166 2.645 1.00 2.24 H new ATOM 0 HH12 ARG C 26 6.286 -4.668 1.729 1.00 2.24 H new ATOM 0 HH21 ARG C 26 4.036 -6.467 3.759 1.00 3.18 H new ATOM 0 HH22 ARG C 26 5.109 -6.527 2.357 1.00 3.18 H new ATOM 345 N CYS C 27 0.005 -2.580 4.241 1.00 0.29 N ATOM 346 CA CYS C 27 -1.361 -3.070 4.176 1.00 0.24 C ATOM 347 C CYS C 27 -1.539 -4.213 5.170 1.00 0.24 C ATOM 348 O CYS C 27 -0.610 -4.978 5.425 1.00 0.30 O ATOM 349 CB CYS C 27 -1.708 -3.534 2.755 1.00 0.29 C ATOM 350 SG CYS C 27 -3.488 -3.641 2.453 1.00 0.37 S ATOM 0 H CYS C 27 0.588 -2.841 3.446 1.00 0.29 H new ATOM 0 HA CYS C 27 -2.040 -2.258 4.437 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.265 -2.844 2.037 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.257 -4.511 2.579 1.00 0.29 H new ATOM 0 HG CYS C 27 -3.726 -3.451 1.189 1.00 0.37 H new ATOM 355 N THR C 28 -2.723 -4.298 5.753 1.00 0.25 N ATOM 356 CA THR C 28 -3.016 -5.328 6.737 1.00 0.31 C ATOM 357 C THR C 28 -3.597 -6.577 6.086 1.00 0.33 C ATOM 358 O THR C 28 -3.331 -7.695 6.518 1.00 0.44 O ATOM 359 CB THR C 28 -4.003 -4.806 7.793 1.00 0.39 C ATOM 360 OG1 THR C 28 -5.103 -4.151 7.145 1.00 0.75 O ATOM 361 CG2 THR C 28 -3.318 -3.839 8.744 1.00 0.72 C ATOM 0 H THR C 28 -3.499 -3.665 5.562 1.00 0.25 H new ATOM 0 HA THR C 28 -2.072 -5.590 7.215 1.00 0.31 H new ATOM 0 HB THR C 28 -4.371 -5.654 8.371 1.00 0.39 H new ATOM 0 HG1 THR C 28 -4.787 -3.330 6.714 1.00 0.75 H new ATOM 0 HG21 THR C 28 -4.037 -3.484 9.482 1.00 0.72 H new ATOM 0 HG22 THR C 28 -2.498 -4.347 9.252 1.00 0.72 H new ATOM 0 HG23 THR C 28 -2.926 -2.991 8.181 1.00 0.72 H new ATOM 369 N HIS C 29 -4.378 -6.382 5.033 1.00 0.31 N ATOM 370 CA HIS C 29 -5.044 -7.499 4.371 1.00 0.36 C ATOM 371 C HIS C 29 -4.170 -8.091 3.276 1.00 0.34 C ATOM 372 O HIS C 29 -4.451 -9.175 2.769 1.00 0.40 O ATOM 373 CB HIS C 29 -6.394 -7.069 3.796 1.00 0.41 C ATOM 374 CG HIS C 29 -7.472 -6.938 4.828 1.00 0.68 C ATOM 375 ND1 HIS C 29 -8.550 -7.790 4.896 1.00 0.91 N ATOM 376 CD2 HIS C 29 -7.639 -6.044 5.832 1.00 1.16 C ATOM 377 CE1 HIS C 29 -9.332 -7.429 5.894 1.00 1.23 C ATOM 378 NE2 HIS C 29 -8.802 -6.372 6.480 1.00 1.43 N ATOM 0 H HIS C 29 -4.566 -5.469 4.620 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.217 -8.269 5.123 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -6.274 -6.114 3.285 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.707 -7.795 3.046 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -6.979 -5.225 6.077 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -10.251 -7.916 6.183 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -9.193 -5.880 7.283 1.00 1.43 H new ATOM 387 N CYS C 30 -3.124 -7.373 2.899 1.00 0.29 N ATOM 388 CA CYS C 30 -2.165 -7.886 1.935 1.00 0.33 C ATOM 389 C CYS C 30 -0.800 -7.248 2.184 1.00 0.31 C ATOM 390 O CYS C 30 -0.613 -6.547 3.176 1.00 0.31 O ATOM 391 CB CYS C 30 -2.641 -7.622 0.499 1.00 0.42 C ATOM 392 SG CYS C 30 -2.225 -5.988 -0.147 1.00 0.79 S ATOM 0 H CYS C 30 -2.918 -6.436 3.245 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.078 -8.965 2.059 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.209 -8.378 -0.157 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.723 -7.748 0.461 1.00 0.42 H new ATOM 0 HG CYS C 30 -2.625 -5.076 0.689 1.00 0.79 H new ATOM 397 N ALA C 31 0.136 -7.476 1.281 1.00 0.34 N ATOM 398 CA ALA C 31 1.473 -6.927 1.405 1.00 0.37 C ATOM 399 C ALA C 31 1.647 -5.749 0.461 1.00 0.36 C ATOM 400 O ALA C 31 1.591 -5.909 -0.758 1.00 0.42 O ATOM 401 CB ALA C 31 2.517 -7.997 1.122 1.00 0.47 C ATOM 0 H ALA C 31 -0.008 -8.044 0.446 1.00 0.34 H new ATOM 0 HA ALA C 31 1.612 -6.576 2.428 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.514 -7.567 1.220 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.403 -8.814 1.834 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.383 -8.377 0.109 1.00 0.47 H new ATOM 407 N ALA C 32 1.847 -4.568 1.026 1.00 0.32 N ATOM 408 CA ALA C 32 2.014 -3.359 0.234 1.00 0.35 C ATOM 409 C ALA C 32 2.651 -2.257 1.064 1.00 0.33 C ATOM 410 O ALA C 32 2.382 -2.139 2.261 1.00 0.40 O ATOM 411 CB ALA C 32 0.675 -2.891 -0.322 1.00 0.37 C ATOM 0 H ALA C 32 1.898 -4.421 2.034 1.00 0.32 H new ATOM 0 HA ALA C 32 2.675 -3.591 -0.601 1.00 0.35 H new ATOM 0 HB1 ALA C 32 0.822 -1.986 -0.911 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.251 -3.671 -0.955 1.00 0.37 H new ATOM 0 HB3 ALA C 32 -0.008 -2.681 0.501 1.00 0.37 H new ATOM 417 N ALA C 33 3.497 -1.469 0.422 1.00 0.38 N ATOM 418 CA ALA C 33 4.143 -0.335 1.060 1.00 0.38 C ATOM 419 C ALA C 33 3.714 0.952 0.372 1.00 0.37 C ATOM 420 O ALA C 33 4.020 1.177 -0.799 1.00 0.42 O ATOM 421 CB ALA C 33 5.655 -0.495 1.012 1.00 0.45 C ATOM 0 H ALA C 33 3.755 -1.598 -0.556 1.00 0.38 H new ATOM 0 HA ALA C 33 3.840 -0.290 2.106 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.127 0.361 1.493 1.00 0.45 H new ATOM 0 HB2 ALA C 33 5.941 -1.408 1.534 1.00 0.45 H new ATOM 0 HB3 ALA C 33 5.982 -0.553 -0.026 1.00 0.45 H new ATOM 427 N PHE C 34 2.984 1.785 1.092 1.00 0.34 N ATOM 428 CA PHE C 34 2.479 3.027 0.531 1.00 0.36 C ATOM 429 C PHE C 34 2.360 4.094 1.608 1.00 0.32 C ATOM 430 O PHE C 34 2.240 3.782 2.789 1.00 0.36 O ATOM 431 CB PHE C 34 1.114 2.792 -0.130 1.00 0.45 C ATOM 432 CG PHE C 34 0.045 2.298 0.812 1.00 0.47 C ATOM 433 CD1 PHE C 34 -0.049 0.953 1.130 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.860 3.182 1.381 1.00 0.50 C ATOM 435 CE1 PHE C 34 -1.025 0.498 1.995 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.837 2.732 2.248 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.932 1.387 2.542 1.00 0.61 C ATOM 0 H PHE C 34 2.727 1.625 2.066 1.00 0.34 H new ATOM 0 HA PHE C 34 3.184 3.375 -0.224 1.00 0.36 H new ATOM 0 HB2 PHE C 34 0.778 3.724 -0.585 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.234 2.069 -0.937 1.00 0.45 H new ATOM 0 HD1 PHE C 34 0.649 0.252 0.697 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.800 4.234 1.144 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -1.080 -0.551 2.244 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.526 3.433 2.696 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.713 1.030 3.197 1.00 0.61 H new ATOM 447 N HIS C 35 2.420 5.350 1.201 1.00 0.32 N ATOM 448 CA HIS C 35 2.164 6.447 2.119 1.00 0.32 C ATOM 449 C HIS C 35 0.693 6.822 2.035 1.00 0.33 C ATOM 450 O HIS C 35 0.156 6.915 0.928 1.00 0.36 O ATOM 451 CB HIS C 35 3.022 7.680 1.795 1.00 0.33 C ATOM 452 CG HIS C 35 4.503 7.438 1.775 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.316 8.107 0.898 1.00 0.42 N ATOM 454 CD2 HIS C 35 5.261 6.614 2.535 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.541 7.682 1.132 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.564 6.772 2.124 1.00 0.42 N ATOM 0 H HIS C 35 2.642 5.635 0.247 1.00 0.32 H new ATOM 0 HA HIS C 35 2.425 6.118 3.125 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.720 8.068 0.822 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.806 8.456 2.529 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.909 5.957 3.316 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.415 8.021 0.596 1.00 0.42 H new ATOM 0 HE2 HIS C 35 7.385 6.295 2.497 1.00 0.42 H new ATOM 464 N TRP C 36 0.042 7.004 3.178 1.00 0.33 N ATOM 465 CA TRP C 36 -1.395 7.285 3.210 1.00 0.34 C ATOM 466 C TRP C 36 -1.760 8.413 2.244 1.00 0.28 C ATOM 467 O TRP C 36 -2.605 8.235 1.366 1.00 0.37 O ATOM 468 CB TRP C 36 -1.838 7.646 4.634 1.00 0.47 C ATOM 469 CG TRP C 36 -3.323 7.803 4.780 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.008 8.961 5.002 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.307 6.766 4.711 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.355 8.708 5.074 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.563 7.368 4.897 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.246 5.386 4.509 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -6.747 6.639 4.885 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.421 4.663 4.498 1.00 0.66 C ATOM 477 CH2 TRP C 36 -6.657 5.290 4.685 1.00 0.68 C ATOM 0 H TRP C 36 0.483 6.963 4.097 1.00 0.33 H new ATOM 0 HA TRP C 36 -1.919 6.383 2.893 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -1.494 6.872 5.320 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.352 8.575 4.932 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -3.556 9.936 5.106 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.082 9.405 5.233 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.296 4.893 4.364 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -7.703 7.121 5.028 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -5.386 3.595 4.342 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -7.559 4.696 4.671 1.00 0.68 H new ATOM 488 N ARG C 37 -1.069 9.542 2.380 1.00 0.35 N ATOM 489 CA ARG C 37 -1.356 10.740 1.588 1.00 0.44 C ATOM 490 C ARG C 37 -1.198 10.482 0.089 1.00 0.41 C ATOM 491 O ARG C 37 -1.872 11.098 -0.737 1.00 0.51 O ATOM 492 CB ARG C 37 -0.419 11.878 1.995 1.00 0.61 C ATOM 493 CG ARG C 37 -0.368 12.136 3.492 1.00 0.70 C ATOM 494 CD ARG C 37 0.630 13.230 3.826 1.00 1.05 C ATOM 495 NE ARG C 37 0.883 13.322 5.261 1.00 1.72 N ATOM 496 CZ ARG C 37 1.455 14.369 5.850 1.00 2.32 C ATOM 497 NH1 ARG C 37 1.791 15.440 5.137 1.00 2.37 N ATOM 498 NH2 ARG C 37 1.688 14.343 7.156 1.00 3.33 N ATOM 0 H ARG C 37 -0.298 9.654 3.038 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.392 11.016 1.785 1.00 0.44 H new ATOM 0 HB2 ARG C 37 0.587 11.650 1.642 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -0.734 12.791 1.490 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -1.358 12.422 3.849 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -0.094 11.219 4.013 1.00 0.70 H new ATOM 0 HD2 ARG C 37 1.567 13.037 3.305 1.00 1.05 H new ATOM 0 HD3 ARG C 37 0.254 14.186 3.462 1.00 1.05 H new ATOM 0 HE ARG C 37 0.604 12.536 5.848 1.00 1.72 H new ATOM 0 HH11 ARG C 37 1.610 15.462 4.133 1.00 2.37 H new ATOM 0 HH12 ARG C 37 2.229 16.240 5.594 1.00 2.37 H new ATOM 0 HH21 ARG C 37 1.429 13.523 7.704 1.00 3.33 H new ATOM 0 HH22 ARG C 37 2.126 15.143 7.612 1.00 3.33 H new ATOM 512 N CYS C 38 -0.306 9.568 -0.252 1.00 0.37 N ATOM 513 CA CYS C 38 0.024 9.297 -1.642 1.00 0.36 C ATOM 514 C CYS C 38 -1.010 8.387 -2.294 1.00 0.36 C ATOM 515 O CYS C 38 -1.140 8.351 -3.517 1.00 0.42 O ATOM 516 CB CYS C 38 1.410 8.667 -1.719 1.00 0.34 C ATOM 517 SG CYS C 38 2.671 9.619 -0.848 1.00 0.54 S ATOM 0 H CYS C 38 0.207 8.997 0.420 1.00 0.37 H new ATOM 0 HA CYS C 38 0.020 10.240 -2.189 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.369 7.661 -1.300 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.698 8.565 -2.765 1.00 0.34 H new ATOM 0 HG CYS C 38 3.796 9.542 -1.494 1.00 0.54 H new ATOM 522 N HIS C 39 -1.735 7.641 -1.479 1.00 0.35 N ATOM 523 CA HIS C 39 -2.731 6.712 -1.991 1.00 0.39 C ATOM 524 C HIS C 39 -4.145 7.227 -1.757 1.00 0.46 C ATOM 525 O HIS C 39 -5.048 6.964 -2.549 1.00 0.61 O ATOM 526 CB HIS C 39 -2.558 5.343 -1.338 1.00 0.43 C ATOM 527 CG HIS C 39 -1.850 4.347 -2.204 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.401 3.134 -2.545 1.00 0.55 N ATOM 529 CD2 HIS C 39 -0.623 4.376 -2.779 1.00 0.53 C ATOM 530 CE1 HIS C 39 -1.545 2.455 -3.287 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.458 3.187 -3.447 1.00 0.56 N ATOM 0 H HIS C 39 -1.654 7.659 -0.462 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.580 6.620 -3.067 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.003 5.462 -0.408 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -3.540 4.949 -1.075 1.00 0.43 H new ATOM 0 HD2 HIS C 39 0.092 5.184 -2.723 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -1.707 1.468 -3.694 1.00 0.59 H new ATOM 0 HE2 HIS C 39 0.368 2.915 -3.979 1.00 0.56 H new ATOM 540 N PHE C 40 -4.329 7.962 -0.674 1.00 0.41 N ATOM 541 CA PHE C 40 -5.645 8.451 -0.290 1.00 0.49 C ATOM 542 C PHE C 40 -5.617 9.960 -0.069 1.00 0.54 C ATOM 543 O PHE C 40 -4.636 10.505 0.444 1.00 0.72 O ATOM 544 CB PHE C 40 -6.115 7.748 0.989 1.00 0.51 C ATOM 545 CG PHE C 40 -6.299 6.263 0.836 1.00 0.56 C ATOM 546 CD1 PHE C 40 -5.238 5.398 1.045 1.00 0.55 C ATOM 547 CD2 PHE C 40 -7.531 5.734 0.486 1.00 0.71 C ATOM 548 CE1 PHE C 40 -5.403 4.034 0.906 1.00 0.66 C ATOM 549 CE2 PHE C 40 -7.700 4.370 0.346 1.00 0.80 C ATOM 550 CZ PHE C 40 -6.638 3.522 0.550 1.00 0.77 C ATOM 0 H PHE C 40 -3.579 8.236 -0.040 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.342 8.231 -1.099 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.390 7.935 1.782 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.059 8.190 1.309 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -4.272 5.794 1.320 1.00 0.55 H new ATOM 0 HD2 PHE C 40 -8.369 6.395 0.321 1.00 0.71 H new ATOM 0 HE1 PHE C 40 -4.570 3.368 1.075 1.00 0.66 H new ATOM 0 HE2 PHE C 40 -8.666 3.970 0.076 1.00 0.80 H new ATOM 0 HZ PHE C 40 -6.767 2.456 0.432 1.00 0.77 H new ATOM 560 N PRO C 41 -6.689 10.655 -0.480 1.00 0.89 N ATOM 561 CA PRO C 41 -6.846 12.087 -0.234 1.00 1.04 C ATOM 562 C PRO C 41 -7.010 12.382 1.254 1.00 1.30 C ATOM 563 O PRO C 41 -7.484 11.541 2.022 1.00 1.93 O ATOM 564 CB PRO C 41 -8.123 12.449 -0.998 1.00 1.81 C ATOM 565 CG PRO C 41 -8.870 11.170 -1.123 1.00 2.12 C ATOM 566 CD PRO C 41 -7.826 10.097 -1.227 1.00 1.43 C ATOM 0 HA PRO C 41 -5.977 12.661 -0.555 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -8.707 13.196 -0.460 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -7.892 12.869 -1.977 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -9.514 11.007 -0.259 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -9.513 11.177 -2.003 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -8.170 9.158 -0.793 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -7.563 9.891 -2.265 1.00 1.43 H new ATOM 574 N ALA C 42 -6.629 13.592 1.638 1.00 1.64 N ATOM 575 CA ALA C 42 -6.573 13.997 3.043 1.00 2.34 C ATOM 576 C ALA C 42 -7.942 13.955 3.714 1.00 1.92 C ATOM 577 O ALA C 42 -8.034 13.934 4.942 1.00 2.41 O ATOM 578 CB ALA C 42 -5.975 15.391 3.162 1.00 3.30 C ATOM 0 H ALA C 42 -6.349 14.325 0.986 1.00 1.64 H new ATOM 0 HA ALA C 42 -5.937 13.280 3.561 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -5.938 15.683 4.212 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -4.966 15.390 2.750 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -6.592 16.100 2.610 1.00 3.30 H new ATOM 584 N GLY C 43 -8.999 13.948 2.909 1.00 1.37 N ATOM 585 CA GLY C 43 -10.343 13.857 3.444 1.00 1.46 C ATOM 586 C GLY C 43 -10.673 12.464 3.948 1.00 1.21 C ATOM 587 O GLY C 43 -11.669 12.266 4.643 1.00 1.41 O ATOM 0 H GLY C 43 -8.947 14.004 1.892 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -10.455 14.571 4.260 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -11.058 14.140 2.672 1.00 1.46 H new ATOM 591 N THR C 44 -9.840 11.497 3.595 1.00 0.90 N ATOM 592 CA THR C 44 -10.022 10.135 4.058 1.00 0.76 C ATOM 593 C THR C 44 -9.327 9.951 5.404 1.00 0.65 C ATOM 594 O THR C 44 -8.158 10.317 5.569 1.00 0.73 O ATOM 595 CB THR C 44 -9.465 9.122 3.038 1.00 0.83 C ATOM 596 OG1 THR C 44 -9.957 9.437 1.728 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.876 7.701 3.401 1.00 0.99 C ATOM 0 H THR C 44 -9.031 11.633 2.989 1.00 0.90 H new ATOM 0 HA THR C 44 -11.091 9.952 4.170 1.00 0.76 H new ATOM 0 HB THR C 44 -8.377 9.185 3.053 1.00 0.83 H new ATOM 0 HG1 THR C 44 -9.600 8.793 1.081 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.470 7.006 2.666 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.489 7.451 4.389 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.963 7.627 3.408 1.00 0.99 H new ATOM 605 N SER C 45 -10.041 9.384 6.359 1.00 0.67 N ATOM 606 CA SER C 45 -9.524 9.236 7.705 1.00 0.69 C ATOM 607 C SER C 45 -8.752 7.931 7.824 1.00 0.61 C ATOM 608 O SER C 45 -9.164 6.905 7.276 1.00 0.66 O ATOM 609 CB SER C 45 -10.678 9.268 8.711 1.00 0.91 C ATOM 610 OG SER C 45 -10.207 9.221 10.047 1.00 1.60 O ATOM 0 H SER C 45 -10.984 9.018 6.226 1.00 0.67 H new ATOM 0 HA SER C 45 -8.847 10.062 7.922 1.00 0.69 H new ATOM 0 HB2 SER C 45 -11.265 10.174 8.563 1.00 0.91 H new ATOM 0 HB3 SER C 45 -11.343 8.424 8.529 1.00 0.91 H new ATOM 0 HG SER C 45 -10.969 9.245 10.663 1.00 1.60 H new ATOM 616 N ARG C 46 -7.617 7.983 8.513 1.00 0.66 N ATOM 617 CA ARG C 46 -6.779 6.808 8.694 1.00 0.70 C ATOM 618 C ARG C 46 -7.477 5.801 9.604 1.00 0.82 C ATOM 619 O ARG C 46 -7.717 6.080 10.779 1.00 0.97 O ATOM 620 CB ARG C 46 -5.421 7.201 9.280 1.00 0.86 C ATOM 621 CG ARG C 46 -4.415 6.061 9.300 1.00 1.10 C ATOM 622 CD ARG C 46 -3.085 6.495 9.895 1.00 1.09 C ATOM 623 NE ARG C 46 -2.516 7.648 9.197 1.00 1.43 N ATOM 624 CZ ARG C 46 -1.209 7.893 9.095 1.00 1.76 C ATOM 625 NH1 ARG C 46 -0.323 7.051 9.616 1.00 1.65 N ATOM 626 NH2 ARG C 46 -0.792 8.981 8.464 1.00 2.68 N ATOM 0 H ARG C 46 -7.258 8.829 8.955 1.00 0.66 H new ATOM 0 HA ARG C 46 -6.613 6.347 7.720 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -5.010 8.027 8.700 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -5.565 7.566 10.297 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -4.818 5.230 9.878 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -4.258 5.696 8.285 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -3.223 6.742 10.948 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -2.382 5.663 9.852 1.00 1.09 H new ATOM 0 HE ARG C 46 -3.160 8.307 8.760 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -0.641 6.210 10.098 1.00 1.65 H new ATOM 0 HH12 ARG C 46 0.675 7.245 9.534 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -1.470 9.627 8.059 1.00 2.68 H new ATOM 0 HH22 ARG C 46 0.207 9.173 8.383 1.00 2.68 H new ATOM 640 N PRO C 47 -7.817 4.625 9.061 1.00 0.82 N ATOM 641 CA PRO C 47 -8.559 3.592 9.791 1.00 1.01 C ATOM 642 C PRO C 47 -7.756 2.986 10.937 1.00 1.13 C ATOM 643 O PRO C 47 -6.563 2.705 10.802 1.00 1.14 O ATOM 644 CB PRO C 47 -8.843 2.533 8.723 1.00 1.02 C ATOM 645 CG PRO C 47 -7.779 2.730 7.702 1.00 0.83 C ATOM 646 CD PRO C 47 -7.503 4.205 7.684 1.00 0.70 C ATOM 0 HA PRO C 47 -9.455 3.999 10.260 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -8.807 1.528 9.143 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -9.835 2.663 8.291 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -6.882 2.167 7.958 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -8.106 2.381 6.723 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.466 4.417 7.425 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -8.126 4.722 6.954 1.00 0.70 H new ATOM 654 N GLY C 48 -8.423 2.784 12.064 1.00 1.31 N ATOM 655 CA GLY C 48 -7.787 2.169 13.210 1.00 1.49 C ATOM 656 C GLY C 48 -7.986 0.669 13.226 1.00 1.61 C ATOM 657 O GLY C 48 -7.420 -0.036 14.060 1.00 1.90 O ATOM 0 H GLY C 48 -9.401 3.037 12.205 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -6.721 2.394 13.198 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -8.193 2.599 14.125 1.00 1.49 H new ATOM 661 N THR C 49 -8.780 0.181 12.285 1.00 1.53 N ATOM 662 CA THR C 49 -9.066 -1.240 12.181 1.00 1.70 C ATOM 663 C THR C 49 -8.036 -1.942 11.306 1.00 1.25 C ATOM 664 O THR C 49 -7.991 -3.170 11.239 1.00 1.89 O ATOM 665 CB THR C 49 -10.474 -1.469 11.602 1.00 2.25 C ATOM 666 OG1 THR C 49 -10.682 -0.607 10.471 1.00 2.72 O ATOM 667 CG2 THR C 49 -11.541 -1.205 12.652 1.00 2.75 C ATOM 0 H THR C 49 -9.240 0.754 11.578 1.00 1.53 H new ATOM 0 HA THR C 49 -9.019 -1.661 13.185 1.00 1.70 H new ATOM 0 HB THR C 49 -10.551 -2.509 11.286 1.00 2.25 H new ATOM 0 HG1 THR C 49 -11.579 -0.758 10.105 1.00 2.72 H new ATOM 0 HG21 THR C 49 -12.527 -1.373 12.219 1.00 2.75 H new ATOM 0 HG22 THR C 49 -11.395 -1.879 13.496 1.00 2.75 H new ATOM 0 HG23 THR C 49 -11.467 -0.173 12.995 1.00 2.75 H new ATOM 675 N GLY C 50 -7.203 -1.155 10.640 1.00 0.82 N ATOM 676 CA GLY C 50 -6.175 -1.719 9.795 1.00 0.74 C ATOM 677 C GLY C 50 -6.003 -0.945 8.507 1.00 0.57 C ATOM 678 O GLY C 50 -6.985 -0.535 7.886 1.00 0.60 O ATOM 0 H GLY C 50 -7.222 -0.136 10.671 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -5.229 -1.733 10.337 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -6.425 -2.754 9.564 1.00 0.74 H new ATOM 682 N LEU C 51 -4.755 -0.728 8.121 1.00 0.50 N ATOM 683 CA LEU C 51 -4.435 -0.055 6.868 1.00 0.41 C ATOM 684 C LEU C 51 -4.805 -0.930 5.678 1.00 0.32 C ATOM 685 O LEU C 51 -4.362 -2.074 5.573 1.00 0.33 O ATOM 686 CB LEU C 51 -2.942 0.285 6.822 1.00 0.50 C ATOM 687 CG LEU C 51 -2.581 1.748 7.099 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.930 2.611 5.903 1.00 0.87 C ATOM 689 CD2 LEU C 51 -3.293 2.263 8.341 1.00 0.86 C ATOM 0 H LEU C 51 -3.938 -1.011 8.663 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.015 0.867 6.814 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -2.424 -0.341 7.549 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.558 0.016 5.838 1.00 0.50 H new ATOM 0 HG LEU C 51 -1.507 1.802 7.276 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.668 3.648 6.114 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -2.374 2.266 5.031 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.999 2.540 5.703 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -3.018 3.304 8.513 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -4.371 2.192 8.198 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -3.001 1.663 9.203 1.00 0.86 H new ATOM 701 N ARG C 52 -5.631 -0.399 4.793 1.00 0.32 N ATOM 702 CA ARG C 52 -6.044 -1.125 3.603 1.00 0.33 C ATOM 703 C ARG C 52 -5.641 -0.360 2.350 1.00 0.32 C ATOM 704 O ARG C 52 -6.004 0.803 2.179 1.00 0.42 O ATOM 705 CB ARG C 52 -7.557 -1.351 3.613 1.00 0.48 C ATOM 706 CG ARG C 52 -8.047 -2.221 4.757 1.00 0.66 C ATOM 707 CD ARG C 52 -9.563 -2.335 4.748 1.00 0.79 C ATOM 708 NE ARG C 52 -10.207 -1.044 4.977 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.382 -0.694 4.458 1.00 1.77 C ATOM 710 NH1 ARG C 52 -12.034 -1.526 3.653 1.00 1.77 N ATOM 711 NH2 ARG C 52 -11.899 0.494 4.738 1.00 2.65 N ATOM 0 H ARG C 52 -6.030 0.536 4.876 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.545 -2.094 3.601 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -8.057 -0.384 3.666 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.851 -1.811 2.669 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.604 -3.214 4.678 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -7.717 -1.799 5.706 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.891 -2.740 3.791 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -9.879 -3.040 5.517 1.00 0.79 H new ATOM 0 HE ARG C 52 -9.727 -0.369 5.572 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.635 -2.438 3.430 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -12.934 -1.253 3.258 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -11.397 1.137 5.350 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -12.799 0.765 4.342 1.00 2.65 H new ATOM 725 N CYS C 53 -4.889 -1.019 1.479 1.00 0.33 N ATOM 726 CA CYS C 53 -4.428 -0.400 0.244 1.00 0.41 C ATOM 727 C CYS C 53 -5.586 -0.253 -0.745 1.00 0.45 C ATOM 728 O CYS C 53 -6.715 -0.640 -0.439 1.00 0.47 O ATOM 729 CB CYS C 53 -3.308 -1.231 -0.380 1.00 0.47 C ATOM 730 SG CYS C 53 -3.878 -2.756 -1.163 1.00 0.49 S ATOM 0 H CYS C 53 -4.585 -1.984 1.605 1.00 0.33 H new ATOM 0 HA CYS C 53 -4.041 0.592 0.479 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -2.789 -0.625 -1.123 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.580 -1.481 0.392 1.00 0.47 H new ATOM 0 HG CYS C 53 -3.201 -3.763 -0.697 1.00 0.49 H new ATOM 735 N ARG C 54 -5.285 0.254 -1.941 1.00 0.58 N ATOM 736 CA ARG C 54 -6.303 0.598 -2.935 1.00 0.68 C ATOM 737 C ARG C 54 -7.243 -0.574 -3.220 1.00 0.64 C ATOM 738 O ARG C 54 -8.461 -0.416 -3.193 1.00 0.68 O ATOM 739 CB ARG C 54 -5.630 1.055 -4.233 1.00 0.87 C ATOM 740 CG ARG C 54 -6.598 1.501 -5.319 1.00 1.28 C ATOM 741 CD ARG C 54 -7.457 2.670 -4.866 1.00 1.82 C ATOM 742 NE ARG C 54 -8.341 3.145 -5.929 1.00 2.43 N ATOM 743 CZ ARG C 54 -9.563 3.636 -5.720 1.00 3.20 C ATOM 744 NH1 ARG C 54 -10.064 3.685 -4.491 1.00 3.47 N ATOM 745 NH2 ARG C 54 -10.286 4.075 -6.744 1.00 4.09 N ATOM 0 H ARG C 54 -4.330 0.438 -2.248 1.00 0.58 H new ATOM 0 HA ARG C 54 -6.904 1.410 -2.525 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -4.953 1.878 -4.006 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -5.021 0.238 -4.619 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -6.038 1.785 -6.210 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -7.240 0.666 -5.599 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -8.054 2.369 -4.005 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -6.814 3.486 -4.538 1.00 1.82 H new ATOM 0 HE ARG C 54 -8.002 3.098 -6.890 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -9.514 3.346 -3.702 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -10.999 4.061 -4.336 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -9.906 4.036 -7.690 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -11.221 4.451 -6.584 1.00 4.09 H new ATOM 759 N SER C 55 -6.671 -1.743 -3.479 1.00 0.62 N ATOM 760 CA SER C 55 -7.460 -2.923 -3.809 1.00 0.65 C ATOM 761 C SER C 55 -8.258 -3.417 -2.600 1.00 0.60 C ATOM 762 O SER C 55 -9.430 -3.773 -2.721 1.00 0.68 O ATOM 763 CB SER C 55 -6.545 -4.037 -4.318 1.00 0.72 C ATOM 764 OG SER C 55 -5.717 -3.577 -5.375 1.00 1.54 O ATOM 0 H SER C 55 -5.663 -1.899 -3.467 1.00 0.62 H new ATOM 0 HA SER C 55 -8.167 -2.646 -4.591 1.00 0.65 H new ATOM 0 HB2 SER C 55 -5.925 -4.404 -3.500 1.00 0.72 H new ATOM 0 HB3 SER C 55 -7.148 -4.877 -4.663 1.00 0.72 H new ATOM 0 HG SER C 55 -5.141 -4.308 -5.681 1.00 1.54 H new ATOM 770 N CYS C 56 -7.627 -3.420 -1.432 1.00 0.52 N ATOM 771 CA CYS C 56 -8.252 -3.968 -0.234 1.00 0.54 C ATOM 772 C CYS C 56 -9.378 -3.070 0.295 1.00 0.61 C ATOM 773 O CYS C 56 -10.320 -3.554 0.920 1.00 0.72 O ATOM 774 CB CYS C 56 -7.200 -4.214 0.850 1.00 0.50 C ATOM 775 SG CYS C 56 -5.965 -5.465 0.408 1.00 0.65 S ATOM 0 H CYS C 56 -6.687 -3.051 -1.289 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.706 -4.920 -0.509 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.690 -3.275 1.067 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.703 -4.522 1.767 1.00 0.50 H new ATOM 0 HG CYS C 56 -4.837 -5.186 0.990 1.00 0.65 H new ATOM 780 N SER C 57 -9.290 -1.769 0.046 1.00 0.62 N ATOM 781 CA SER C 57 -10.327 -0.844 0.494 1.00 0.74 C ATOM 782 C SER C 57 -11.158 -0.341 -0.683 1.00 0.89 C ATOM 783 O SER C 57 -11.953 0.592 -0.546 1.00 1.13 O ATOM 784 CB SER C 57 -9.695 0.337 1.233 1.00 0.78 C ATOM 785 OG SER C 57 -8.722 0.982 0.427 1.00 1.25 O ATOM 0 H SER C 57 -8.519 -1.332 -0.459 1.00 0.62 H new ATOM 0 HA SER C 57 -10.989 -1.379 1.175 1.00 0.74 H new ATOM 0 HB2 SER C 57 -10.470 1.050 1.514 1.00 0.78 H new ATOM 0 HB3 SER C 57 -9.233 -0.013 2.156 1.00 0.78 H new ATOM 0 HG SER C 57 -7.967 0.376 0.278 1.00 1.25 H new ATOM 791 N GLY C 58 -10.981 -0.967 -1.836 1.00 0.86 N ATOM 792 CA GLY C 58 -11.644 -0.500 -3.034 1.00 1.06 C ATOM 793 C GLY C 58 -12.624 -1.505 -3.588 1.00 1.50 C ATOM 794 O GLY C 58 -12.906 -2.525 -2.956 1.00 2.19 O ATOM 0 H GLY C 58 -10.391 -1.789 -1.963 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -12.169 0.430 -2.815 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -10.896 -0.272 -3.793 1.00 1.06 H new