USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 240 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: A 32 CYS SG : rot -117:sc= -0.562 USER MOD Set 1.2: A 34 CYS SG : rot 180:sc= -0.372 USER MOD Set 1.3: A 36 SER OG : rot 86:sc= 1.34 USER MOD Set 2.1: A 18 CYS SG : rot 141:sc= -0.2 USER MOD Set 2.2: A 21 CYS SG : rot -29:sc= -2.39 USER MOD Set 2.3: A 39 CYS SG : rot 54:sc= -0.0636 USER MOD Set 2.4: A 42 HIS : no HE2:sc= -3.56! C(o=-6.2!,f=-22!) USER MOD Single : A 16 ASN : amide:sc= 0.921 K(o=0.92,f=-0.014) USER MOD Single : A 20 SER OG : rot -140:sc= -0.308 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 167:sc= -0.404 (180deg=-0.796) USER MOD Single : A 31 LYS NZ :NH3+ 162:sc= -0.0232 (180deg=-0.233) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 197 N ASN A 16 -6.013 -0.951 0.944 1.00 0.00 N ATOM 198 CA ASN A 16 -5.681 -2.346 1.211 1.00 0.00 C ATOM 199 C ASN A 16 -5.049 -2.998 -0.015 1.00 0.00 C ATOM 200 O ASN A 16 -5.734 -3.640 -0.812 1.00 0.00 O ATOM 201 CB ASN A 16 -6.934 -3.120 1.625 1.00 0.00 C ATOM 202 CG ASN A 16 -8.193 -2.568 0.985 1.00 0.00 C ATOM 203 OD1 ASN A 16 -9.077 -2.054 1.671 1.00 0.00 O ATOM 204 ND2 ASN A 16 -8.279 -2.672 -0.336 1.00 0.00 N ATOM 0 HA ASN A 16 -4.960 -2.372 2.028 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.818 -4.168 1.348 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.036 -3.087 2.710 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.102 -2.318 -0.823 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.522 -3.106 -0.864 1.00 0.00 H new ATOM 211 N ARG A 17 -3.738 -2.830 -0.159 1.00 0.00 N ATOM 212 CA ARG A 17 -3.014 -3.402 -1.287 1.00 0.00 C ATOM 213 C ARG A 17 -1.507 -3.256 -1.096 1.00 0.00 C ATOM 214 O ARG A 17 -1.044 -2.361 -0.389 1.00 0.00 O ATOM 215 CB ARG A 17 -3.441 -2.725 -2.591 1.00 0.00 C ATOM 216 CG ARG A 17 -4.680 -3.341 -3.220 1.00 0.00 C ATOM 217 CD ARG A 17 -4.734 -3.080 -4.717 1.00 0.00 C ATOM 218 NE ARG A 17 -6.097 -3.144 -5.235 1.00 0.00 N ATOM 219 CZ ARG A 17 -7.011 -2.205 -5.018 1.00 0.00 C ATOM 220 NH1 ARG A 17 -6.708 -1.135 -4.297 1.00 0.00 N ATOM 221 NH2 ARG A 17 -8.231 -2.335 -5.524 1.00 0.00 N ATOM 0 H ARG A 17 -3.156 -2.302 0.492 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.255 -4.464 -1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.629 -1.669 -2.397 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.618 -2.777 -3.304 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.686 -4.415 -3.037 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.572 -2.931 -2.746 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.311 -2.098 -4.929 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.115 -3.812 -5.235 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.362 -3.955 -5.795 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.771 -1.031 -3.907 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.412 -0.415 -4.132 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.468 -3.157 -6.080 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.932 -1.613 -5.357 1.00 0.00 H new ATOM 235 N CYS A 18 -0.747 -4.143 -1.730 1.00 0.00 N ATOM 236 CA CYS A 18 0.707 -4.115 -1.630 1.00 0.00 C ATOM 237 C CYS A 18 1.308 -3.194 -2.689 1.00 0.00 C ATOM 238 O CYS A 18 0.938 -3.254 -3.861 1.00 0.00 O ATOM 239 CB CYS A 18 1.277 -5.526 -1.783 1.00 0.00 C ATOM 240 SG CYS A 18 3.064 -5.646 -1.451 1.00 0.00 S ATOM 0 H CYS A 18 -1.115 -4.890 -2.319 1.00 0.00 H new ATOM 0 HA CYS A 18 0.971 -3.729 -0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.747 -6.196 -1.106 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.082 -5.877 -2.796 1.00 0.00 H new ATOM 0 HG CYS A 18 3.314 -6.753 -0.816 1.00 0.00 H new ATOM 245 N PHE A 19 2.236 -2.342 -2.266 1.00 0.00 N ATOM 246 CA PHE A 19 2.888 -1.408 -3.177 1.00 0.00 C ATOM 247 C PHE A 19 4.019 -2.092 -3.940 1.00 0.00 C ATOM 248 O PHE A 19 4.946 -1.437 -4.416 1.00 0.00 O ATOM 249 CB PHE A 19 3.434 -0.206 -2.403 1.00 0.00 C ATOM 250 CG PHE A 19 3.882 0.922 -3.288 1.00 0.00 C ATOM 251 CD1 PHE A 19 2.965 1.823 -3.804 1.00 0.00 C ATOM 252 CD2 PHE A 19 5.222 1.081 -3.604 1.00 0.00 C ATOM 253 CE1 PHE A 19 3.374 2.862 -4.617 1.00 0.00 C ATOM 254 CE2 PHE A 19 5.637 2.119 -4.417 1.00 0.00 C ATOM 255 CZ PHE A 19 4.712 3.010 -4.925 1.00 0.00 C ATOM 0 H PHE A 19 2.553 -2.279 -1.299 1.00 0.00 H new ATOM 0 HA PHE A 19 2.146 -1.062 -3.896 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.664 0.159 -1.724 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.273 -0.531 -1.788 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.917 1.712 -3.568 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.950 0.387 -3.211 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.648 3.558 -5.011 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.684 2.233 -4.655 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.034 3.821 -5.562 1.00 0.00 H new ATOM 265 N SER A 20 3.934 -3.414 -4.052 1.00 0.00 N ATOM 266 CA SER A 20 4.952 -4.188 -4.753 1.00 0.00 C ATOM 267 C SER A 20 4.310 -5.211 -5.685 1.00 0.00 C ATOM 268 O SER A 20 4.790 -5.445 -6.795 1.00 0.00 O ATOM 269 CB SER A 20 5.864 -4.897 -3.750 1.00 0.00 C ATOM 270 OG SER A 20 6.977 -4.088 -3.412 1.00 0.00 O ATOM 0 H SER A 20 3.171 -3.971 -3.667 1.00 0.00 H new ATOM 0 HA SER A 20 5.548 -3.500 -5.352 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.300 -5.140 -2.849 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.211 -5.840 -4.173 1.00 0.00 H new ATOM 0 HG SER A 20 7.780 -4.646 -3.349 1.00 0.00 H new ATOM 276 N CYS A 21 3.221 -5.819 -5.226 1.00 0.00 N ATOM 277 CA CYS A 21 2.511 -6.818 -6.016 1.00 0.00 C ATOM 278 C CYS A 21 1.042 -6.438 -6.181 1.00 0.00 C ATOM 279 O CYS A 21 0.295 -7.104 -6.895 1.00 0.00 O ATOM 280 CB CYS A 21 2.622 -8.194 -5.357 1.00 0.00 C ATOM 281 SG CYS A 21 2.315 -8.185 -3.561 1.00 0.00 S ATOM 0 H CYS A 21 2.811 -5.637 -4.310 1.00 0.00 H new ATOM 0 HA CYS A 21 2.971 -6.857 -7.003 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.913 -8.871 -5.833 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.619 -8.595 -5.543 1.00 0.00 H new ATOM 0 HG CYS A 21 2.664 -7.034 -3.067 1.00 0.00 H new ATOM 286 N ASN A 22 0.637 -5.361 -5.515 1.00 0.00 N ATOM 287 CA ASN A 22 -0.742 -4.892 -5.586 1.00 0.00 C ATOM 288 C ASN A 22 -1.697 -5.916 -4.980 1.00 0.00 C ATOM 289 O ASN A 22 -2.879 -5.959 -5.324 1.00 0.00 O ATOM 290 CB ASN A 22 -1.132 -4.612 -7.039 1.00 0.00 C ATOM 291 CG ASN A 22 -0.874 -3.173 -7.440 1.00 0.00 C ATOM 292 OD1 ASN A 22 0.056 -2.536 -6.944 1.00 0.00 O ATOM 293 ND2 ASN A 22 -1.698 -2.652 -8.342 1.00 0.00 N ATOM 0 H ASN A 22 1.244 -4.797 -4.920 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.816 -3.969 -5.012 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.571 -5.276 -7.697 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.188 -4.842 -7.179 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.573 -1.688 -8.650 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.456 -3.216 -8.727 1.00 0.00 H new ATOM 300 N LYS A 23 -1.177 -6.739 -4.075 1.00 0.00 N ATOM 301 CA LYS A 23 -1.982 -7.761 -3.418 1.00 0.00 C ATOM 302 C LYS A 23 -2.773 -7.168 -2.256 1.00 0.00 C ATOM 303 O LYS A 23 -2.203 -6.800 -1.228 1.00 0.00 O ATOM 304 CB LYS A 23 -1.089 -8.897 -2.915 1.00 0.00 C ATOM 305 CG LYS A 23 -1.629 -9.592 -1.676 1.00 0.00 C ATOM 306 CD LYS A 23 -1.033 -10.980 -1.512 1.00 0.00 C ATOM 307 CE LYS A 23 -0.887 -11.354 -0.045 1.00 0.00 C ATOM 308 NZ LYS A 23 -2.113 -12.013 0.485 1.00 0.00 N ATOM 0 H LYS A 23 -0.201 -6.718 -3.780 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.687 -8.158 -4.148 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.968 -9.632 -3.710 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.098 -8.499 -2.696 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.405 -8.992 -0.794 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.714 -9.667 -1.743 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.667 -11.711 -2.014 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.058 -11.018 -1.997 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.034 -12.022 0.076 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.675 -10.458 0.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.973 -12.252 1.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.922 -11.366 0.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.301 -12.882 -0.055 1.00 0.00 H new ATOM 322 N LYS A 24 -4.087 -7.080 -2.425 1.00 0.00 N ATOM 323 CA LYS A 24 -4.957 -6.534 -1.389 1.00 0.00 C ATOM 324 C LYS A 24 -4.556 -7.054 -0.013 1.00 0.00 C ATOM 325 O LYS A 24 -4.675 -8.246 0.270 1.00 0.00 O ATOM 326 CB LYS A 24 -6.416 -6.895 -1.678 1.00 0.00 C ATOM 327 CG LYS A 24 -6.747 -8.353 -1.408 1.00 0.00 C ATOM 328 CD LYS A 24 -8.126 -8.718 -1.931 1.00 0.00 C ATOM 329 CE LYS A 24 -8.145 -8.795 -3.450 1.00 0.00 C ATOM 330 NZ LYS A 24 -7.846 -10.169 -3.939 1.00 0.00 N ATOM 0 H LYS A 24 -4.574 -7.380 -3.270 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.850 -5.449 -1.393 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.065 -6.265 -1.069 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.638 -6.668 -2.721 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.998 -8.990 -1.878 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.701 -8.545 -0.336 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.432 -9.677 -1.513 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.851 -7.977 -1.594 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.123 -8.484 -3.817 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.414 -8.097 -3.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.868 -10.180 -4.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.902 -10.457 -3.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.558 -10.831 -3.570 1.00 0.00 H new ATOM 344 N VAL A 25 -4.083 -6.152 0.841 1.00 0.00 N ATOM 345 CA VAL A 25 -3.667 -6.519 2.189 1.00 0.00 C ATOM 346 C VAL A 25 -4.779 -6.255 3.198 1.00 0.00 C ATOM 347 O VAL A 25 -4.524 -6.100 4.392 1.00 0.00 O ATOM 348 CB VAL A 25 -2.406 -5.747 2.618 1.00 0.00 C ATOM 349 CG1 VAL A 25 -1.193 -6.227 1.835 1.00 0.00 C ATOM 350 CG2 VAL A 25 -2.610 -4.250 2.435 1.00 0.00 C ATOM 0 H VAL A 25 -3.978 -5.161 0.623 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.442 -7.585 2.171 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.226 -5.940 3.675 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.311 -5.670 2.152 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.037 -7.290 2.021 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.360 -6.066 0.770 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.709 -3.720 2.743 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.816 -4.036 1.386 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.451 -3.920 3.045 1.00 0.00 H new ATOM 360 N GLY A 26 -6.015 -6.205 2.710 1.00 0.00 N ATOM 361 CA GLY A 26 -7.148 -5.960 3.583 1.00 0.00 C ATOM 362 C GLY A 26 -6.805 -5.033 4.732 1.00 0.00 C ATOM 363 O GLY A 26 -6.243 -3.957 4.524 1.00 0.00 O ATOM 0 H GLY A 26 -6.252 -6.330 1.726 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.963 -5.528 3.003 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.508 -6.909 3.981 1.00 0.00 H new ATOM 367 N VAL A 27 -7.145 -5.448 5.947 1.00 0.00 N ATOM 368 CA VAL A 27 -6.870 -4.647 7.134 1.00 0.00 C ATOM 369 C VAL A 27 -5.668 -5.190 7.898 1.00 0.00 C ATOM 370 O VAL A 27 -5.536 -4.973 9.102 1.00 0.00 O ATOM 371 CB VAL A 27 -8.087 -4.604 8.077 1.00 0.00 C ATOM 372 CG1 VAL A 27 -9.293 -4.009 7.366 1.00 0.00 C ATOM 373 CG2 VAL A 27 -8.402 -5.996 8.604 1.00 0.00 C ATOM 0 H VAL A 27 -7.612 -6.335 6.136 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.651 -3.636 6.789 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.844 -3.965 8.926 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.143 -3.987 8.048 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -9.061 -2.994 7.043 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.541 -4.619 6.497 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.265 -5.947 9.269 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.625 -6.660 7.768 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.542 -6.380 9.153 1.00 0.00 H new ATOM 383 N MET A 28 -4.794 -5.897 7.189 1.00 0.00 N ATOM 384 CA MET A 28 -3.601 -6.470 7.801 1.00 0.00 C ATOM 385 C MET A 28 -2.360 -6.153 6.972 1.00 0.00 C ATOM 386 O MET A 28 -1.520 -7.021 6.738 1.00 0.00 O ATOM 387 CB MET A 28 -3.756 -7.985 7.950 1.00 0.00 C ATOM 388 CG MET A 28 -5.079 -8.403 8.569 1.00 0.00 C ATOM 389 SD MET A 28 -6.430 -8.424 7.374 1.00 0.00 S ATOM 390 CE MET A 28 -7.731 -9.176 8.347 1.00 0.00 C ATOM 0 H MET A 28 -4.889 -6.087 6.191 1.00 0.00 H new ATOM 0 HA MET A 28 -3.480 -6.026 8.789 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.661 -8.450 6.969 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.940 -8.367 8.564 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.973 -9.395 9.009 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.328 -7.719 9.381 1.00 0.00 H new ATOM 0 HE1 MET A 28 -8.686 -9.051 7.837 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.523 -10.239 8.473 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.777 -8.697 9.325 1.00 0.00 H new ATOM 400 N GLY A 29 -2.251 -4.904 6.532 1.00 0.00 N ATOM 401 CA GLY A 29 -1.109 -4.495 5.734 1.00 0.00 C ATOM 402 C GLY A 29 -0.035 -3.820 6.563 1.00 0.00 C ATOM 403 O GLY A 29 -0.304 -3.327 7.659 1.00 0.00 O ATOM 0 H GLY A 29 -2.933 -4.167 6.713 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.685 -5.368 5.237 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.442 -3.813 4.951 1.00 0.00 H new ATOM 407 N PHE A 30 1.187 -3.797 6.040 1.00 0.00 N ATOM 408 CA PHE A 30 2.307 -3.179 6.741 1.00 0.00 C ATOM 409 C PHE A 30 2.621 -1.804 6.158 1.00 0.00 C ATOM 410 O PHE A 30 3.281 -1.691 5.125 1.00 0.00 O ATOM 411 CB PHE A 30 3.545 -4.075 6.658 1.00 0.00 C ATOM 412 CG PHE A 30 3.599 -5.123 7.733 1.00 0.00 C ATOM 413 CD1 PHE A 30 4.204 -4.855 8.950 1.00 0.00 C ATOM 414 CD2 PHE A 30 3.045 -6.376 7.526 1.00 0.00 C ATOM 415 CE1 PHE A 30 4.256 -5.818 9.940 1.00 0.00 C ATOM 416 CE2 PHE A 30 3.093 -7.343 8.512 1.00 0.00 C ATOM 417 CZ PHE A 30 3.699 -7.063 9.722 1.00 0.00 C ATOM 0 H PHE A 30 1.427 -4.199 5.134 1.00 0.00 H new ATOM 0 HA PHE A 30 2.025 -3.056 7.787 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.566 -4.564 5.684 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.438 -3.454 6.722 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.640 -3.883 9.127 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.570 -6.600 6.582 1.00 0.00 H new ATOM 0 HE1 PHE A 30 4.732 -5.597 10.884 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.658 -8.316 8.337 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.737 -7.816 10.495 1.00 0.00 H new ATOM 427 N LYS A 31 2.142 -0.762 6.829 1.00 0.00 N ATOM 428 CA LYS A 31 2.371 0.607 6.380 1.00 0.00 C ATOM 429 C LYS A 31 3.753 1.094 6.802 1.00 0.00 C ATOM 430 O LYS A 31 4.067 1.150 7.992 1.00 0.00 O ATOM 431 CB LYS A 31 1.296 1.537 6.947 1.00 0.00 C ATOM 432 CG LYS A 31 1.308 2.926 6.332 1.00 0.00 C ATOM 433 CD LYS A 31 0.427 3.889 7.111 1.00 0.00 C ATOM 434 CE LYS A 31 -0.008 5.066 6.251 1.00 0.00 C ATOM 435 NZ LYS A 31 -0.994 4.659 5.212 1.00 0.00 N ATOM 0 H LYS A 31 1.593 -0.839 7.685 1.00 0.00 H new ATOM 0 HA LYS A 31 2.318 0.620 5.291 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.316 1.086 6.787 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.435 1.625 8.025 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.330 3.305 6.307 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.964 2.871 5.299 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.453 3.362 7.480 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.969 4.255 7.983 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.446 5.837 6.885 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.865 5.507 5.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.490 5.501 4.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.498 4.191 4.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.684 4.000 5.627 1.00 0.00 H new ATOM 449 N CYS A 32 4.577 1.446 5.821 1.00 0.00 N ATOM 450 CA CYS A 32 5.925 1.930 6.090 1.00 0.00 C ATOM 451 C CYS A 32 5.911 3.415 6.440 1.00 0.00 C ATOM 452 O CYS A 32 4.960 4.130 6.124 1.00 0.00 O ATOM 453 CB CYS A 32 6.827 1.690 4.877 1.00 0.00 C ATOM 454 SG CYS A 32 8.500 2.392 5.044 1.00 0.00 S ATOM 0 H CYS A 32 4.334 1.405 4.831 1.00 0.00 H new ATOM 0 HA CYS A 32 6.318 1.377 6.943 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.910 0.617 4.706 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.352 2.117 3.994 1.00 0.00 H new ATOM 0 HG CYS A 32 8.680 3.305 4.137 1.00 0.00 H new ATOM 459 N LYS A 33 6.972 3.873 7.095 1.00 0.00 N ATOM 460 CA LYS A 33 7.084 5.273 7.488 1.00 0.00 C ATOM 461 C LYS A 33 6.893 6.192 6.286 1.00 0.00 C ATOM 462 O LYS A 33 6.449 7.332 6.428 1.00 0.00 O ATOM 463 CB LYS A 33 8.448 5.535 8.132 1.00 0.00 C ATOM 464 CG LYS A 33 8.534 5.080 9.579 1.00 0.00 C ATOM 465 CD LYS A 33 8.221 6.215 10.540 1.00 0.00 C ATOM 466 CE LYS A 33 6.754 6.217 10.940 1.00 0.00 C ATOM 467 NZ LYS A 33 6.392 7.435 11.716 1.00 0.00 N ATOM 0 H LYS A 33 7.768 3.295 7.365 1.00 0.00 H new ATOM 0 HA LYS A 33 6.299 5.485 8.214 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.218 5.025 7.553 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.665 6.602 8.082 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.837 4.259 9.745 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.534 4.696 9.782 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.842 6.121 11.431 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.474 7.168 10.074 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.134 6.159 10.046 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.539 5.330 11.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.384 7.398 11.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.966 7.478 12.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.573 8.281 11.139 1.00 0.00 H new ATOM 481 N CYS A 34 7.229 5.690 5.103 1.00 0.00 N ATOM 482 CA CYS A 34 7.093 6.465 3.876 1.00 0.00 C ATOM 483 C CYS A 34 5.628 6.786 3.595 1.00 0.00 C ATOM 484 O CYS A 34 5.301 7.869 3.112 1.00 0.00 O ATOM 485 CB CYS A 34 7.694 5.700 2.695 1.00 0.00 C ATOM 486 SG CYS A 34 6.906 4.089 2.374 1.00 0.00 S ATOM 0 H CYS A 34 7.598 4.749 4.968 1.00 0.00 H new ATOM 0 HA CYS A 34 7.634 7.402 4.006 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.615 6.316 1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.756 5.542 2.881 1.00 0.00 H new ATOM 0 HG CYS A 34 7.481 3.520 1.357 1.00 0.00 H new ATOM 491 N GLY A 35 4.750 5.836 3.901 1.00 0.00 N ATOM 492 CA GLY A 35 3.331 6.036 3.675 1.00 0.00 C ATOM 493 C GLY A 35 2.769 5.088 2.635 1.00 0.00 C ATOM 494 O GLY A 35 1.774 5.394 1.978 1.00 0.00 O ATOM 0 H GLY A 35 4.996 4.931 4.302 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.794 5.900 4.614 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.159 7.064 3.356 1.00 0.00 H new ATOM 498 N SER A 36 3.410 3.933 2.483 1.00 0.00 N ATOM 499 CA SER A 36 2.972 2.938 1.511 1.00 0.00 C ATOM 500 C SER A 36 2.501 1.666 2.210 1.00 0.00 C ATOM 501 O SER A 36 2.957 1.340 3.306 1.00 0.00 O ATOM 502 CB SER A 36 4.106 2.609 0.539 1.00 0.00 C ATOM 503 OG SER A 36 4.751 3.789 0.090 1.00 0.00 O ATOM 0 H SER A 36 4.234 3.664 3.020 1.00 0.00 H new ATOM 0 HA SER A 36 2.135 3.356 0.952 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.831 1.958 1.028 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.709 2.060 -0.315 1.00 0.00 H new ATOM 0 HG SER A 36 5.449 4.044 0.729 1.00 0.00 H new ATOM 509 N THR A 37 1.584 0.949 1.566 1.00 0.00 N ATOM 510 CA THR A 37 1.050 -0.286 2.125 1.00 0.00 C ATOM 511 C THR A 37 1.672 -1.506 1.456 1.00 0.00 C ATOM 512 O THR A 37 1.858 -1.532 0.239 1.00 0.00 O ATOM 513 CB THR A 37 -0.481 -0.356 1.972 1.00 0.00 C ATOM 514 OG1 THR A 37 -1.077 0.854 2.452 1.00 0.00 O ATOM 515 CG2 THR A 37 -1.048 -1.544 2.735 1.00 0.00 C ATOM 0 H THR A 37 1.196 1.203 0.657 1.00 0.00 H new ATOM 0 HA THR A 37 1.302 -0.288 3.185 1.00 0.00 H new ATOM 0 HB THR A 37 -0.713 -0.480 0.914 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.050 0.802 2.350 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.131 -1.572 2.612 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.614 -2.466 2.347 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.806 -1.446 3.793 1.00 0.00 H new ATOM 523 N PHE A 38 1.992 -2.517 2.258 1.00 0.00 N ATOM 524 CA PHE A 38 2.594 -3.741 1.742 1.00 0.00 C ATOM 525 C PHE A 38 1.952 -4.971 2.376 1.00 0.00 C ATOM 526 O PHE A 38 1.260 -4.872 3.390 1.00 0.00 O ATOM 527 CB PHE A 38 4.101 -3.744 2.008 1.00 0.00 C ATOM 528 CG PHE A 38 4.790 -2.484 1.568 1.00 0.00 C ATOM 529 CD1 PHE A 38 5.177 -2.314 0.248 1.00 0.00 C ATOM 530 CD2 PHE A 38 5.050 -1.469 2.474 1.00 0.00 C ATOM 531 CE1 PHE A 38 5.811 -1.156 -0.160 1.00 0.00 C ATOM 532 CE2 PHE A 38 5.683 -0.308 2.072 1.00 0.00 C ATOM 533 CZ PHE A 38 6.065 -0.152 0.754 1.00 0.00 C ATOM 0 H PHE A 38 1.844 -2.513 3.267 1.00 0.00 H new ATOM 0 HA PHE A 38 2.422 -3.776 0.666 1.00 0.00 H new ATOM 0 HB2 PHE A 38 4.273 -3.889 3.074 1.00 0.00 H new ATOM 0 HB3 PHE A 38 4.551 -4.593 1.494 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.981 -3.096 -0.470 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.755 -1.586 3.506 1.00 0.00 H new ATOM 0 HE1 PHE A 38 6.107 -1.036 -1.192 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.879 0.477 2.788 1.00 0.00 H new ATOM 0 HZ PHE A 38 6.562 0.754 0.438 1.00 0.00 H new ATOM 543 N CYS A 39 2.186 -6.131 1.772 1.00 0.00 N ATOM 544 CA CYS A 39 1.631 -7.382 2.274 1.00 0.00 C ATOM 545 C CYS A 39 2.648 -8.119 3.140 1.00 0.00 C ATOM 546 O CYS A 39 2.707 -9.348 3.137 1.00 0.00 O ATOM 547 CB CYS A 39 1.193 -8.274 1.111 1.00 0.00 C ATOM 548 SG CYS A 39 2.567 -9.120 0.265 1.00 0.00 S ATOM 0 H CYS A 39 2.757 -6.231 0.933 1.00 0.00 H new ATOM 0 HA CYS A 39 0.762 -7.144 2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.494 -9.023 1.484 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.652 -7.667 0.385 1.00 0.00 H new ATOM 0 HG CYS A 39 3.278 -9.771 1.137 1.00 0.00 H new ATOM 553 N GLY A 40 3.448 -7.359 3.882 1.00 0.00 N ATOM 554 CA GLY A 40 4.452 -7.957 4.742 1.00 0.00 C ATOM 555 C GLY A 40 5.702 -8.357 3.984 1.00 0.00 C ATOM 556 O GLY A 40 6.814 -8.007 4.378 1.00 0.00 O ATOM 0 H GLY A 40 3.418 -6.340 3.903 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.718 -7.252 5.529 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.031 -8.835 5.231 1.00 0.00 H new ATOM 560 N SER A 41 5.520 -9.095 2.893 1.00 0.00 N ATOM 561 CA SER A 41 6.642 -9.548 2.081 1.00 0.00 C ATOM 562 C SER A 41 7.346 -8.367 1.420 1.00 0.00 C ATOM 563 O SER A 41 8.522 -8.481 1.078 1.00 0.00 O ATOM 564 CB SER A 41 6.162 -10.533 1.013 1.00 0.00 C ATOM 565 OG SER A 41 5.679 -11.728 1.602 1.00 0.00 O ATOM 0 H SER A 41 4.606 -9.392 2.552 1.00 0.00 H new ATOM 0 HA SER A 41 7.352 -10.052 2.736 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.374 -10.073 0.417 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.982 -10.765 0.333 1.00 0.00 H new ATOM 0 HG SER A 41 5.377 -12.340 0.899 1.00 0.00 H new ATOM 571 N HIS A 42 6.619 -7.272 1.256 1.00 0.00 N ATOM 572 CA HIS A 42 7.184 -6.084 0.638 1.00 0.00 C ATOM 573 C HIS A 42 7.090 -4.906 1.609 1.00 0.00 C ATOM 574 O HIS A 42 7.063 -3.739 1.218 1.00 0.00 O ATOM 575 CB HIS A 42 6.512 -5.800 -0.707 1.00 0.00 C ATOM 576 CG HIS A 42 6.425 -7.001 -1.617 1.00 0.00 C ATOM 577 ND1 HIS A 42 5.267 -7.350 -2.290 1.00 0.00 N ATOM 578 CD2 HIS A 42 7.363 -7.930 -1.958 1.00 0.00 C ATOM 579 CE1 HIS A 42 5.509 -8.442 -3.001 1.00 0.00 C ATOM 580 NE2 HIS A 42 6.809 -8.800 -2.794 1.00 0.00 N ATOM 0 H HIS A 42 5.644 -7.182 1.540 1.00 0.00 H new ATOM 0 HA HIS A 42 8.240 -6.248 0.423 1.00 0.00 H new ATOM 0 HB2 HIS A 42 5.506 -5.421 -0.526 1.00 0.00 H new ATOM 0 HB3 HIS A 42 7.063 -5.010 -1.217 1.00 0.00 H new ATOM 0 HD1 HIS A 42 4.378 -6.851 -2.246 1.00 0.00 H new ATOM 0 HD2 HIS A 42 8.384 -7.954 -1.607 1.00 0.00 H new ATOM 0 HE1 HIS A 42 4.801 -8.958 -3.633 1.00 0.00 H new ATOM 588 N ARG A 43 7.041 -5.240 2.894 1.00 0.00 N ATOM 589 CA ARG A 43 6.949 -4.232 3.943 1.00 0.00 C ATOM 590 C ARG A 43 8.296 -3.550 4.161 1.00 0.00 C ATOM 591 O ARG A 43 8.368 -2.463 4.735 1.00 0.00 O ATOM 592 CB ARG A 43 6.469 -4.866 5.250 1.00 0.00 C ATOM 593 CG ARG A 43 7.540 -5.676 5.962 1.00 0.00 C ATOM 594 CD ARG A 43 6.959 -6.465 7.126 1.00 0.00 C ATOM 595 NE ARG A 43 7.966 -6.766 8.140 1.00 0.00 N ATOM 596 CZ ARG A 43 8.333 -5.912 9.088 1.00 0.00 C ATOM 597 NH1 ARG A 43 7.777 -4.709 9.153 1.00 0.00 N ATOM 598 NH2 ARG A 43 9.256 -6.259 9.975 1.00 0.00 N ATOM 0 H ARG A 43 7.063 -6.201 3.234 1.00 0.00 H new ATOM 0 HA ARG A 43 6.227 -3.480 3.626 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.116 -4.080 5.917 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.617 -5.512 5.039 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.010 -6.360 5.256 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.321 -5.008 6.327 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.147 -5.897 7.579 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.529 -7.395 6.755 1.00 0.00 H new ATOM 0 HE ARG A 43 8.412 -7.683 8.119 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.066 -4.438 8.474 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.061 -4.055 9.882 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.685 -7.183 9.929 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.537 -5.602 10.703 1.00 0.00 H new ATOM 612 N TYR A 44 9.362 -4.195 3.700 1.00 0.00 N ATOM 613 CA TYR A 44 10.707 -3.652 3.847 1.00 0.00 C ATOM 614 C TYR A 44 10.936 -2.495 2.880 1.00 0.00 C ATOM 615 O TYR A 44 10.381 -2.450 1.782 1.00 0.00 O ATOM 616 CB TYR A 44 11.750 -4.746 3.607 1.00 0.00 C ATOM 617 CG TYR A 44 11.509 -6.000 4.416 1.00 0.00 C ATOM 618 CD1 TYR A 44 10.642 -6.987 3.964 1.00 0.00 C ATOM 619 CD2 TYR A 44 12.149 -6.199 5.633 1.00 0.00 C ATOM 620 CE1 TYR A 44 10.418 -8.134 4.701 1.00 0.00 C ATOM 621 CE2 TYR A 44 11.933 -7.343 6.376 1.00 0.00 C ATOM 622 CZ TYR A 44 11.066 -8.308 5.906 1.00 0.00 C ATOM 623 OH TYR A 44 10.847 -9.450 6.642 1.00 0.00 O ATOM 0 H TYR A 44 9.321 -5.095 3.221 1.00 0.00 H new ATOM 0 HA TYR A 44 10.811 -3.277 4.865 1.00 0.00 H new ATOM 0 HB2 TYR A 44 11.758 -5.003 2.548 1.00 0.00 H new ATOM 0 HB3 TYR A 44 12.738 -4.353 3.847 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.134 -6.855 3.020 1.00 0.00 H new ATOM 0 HD2 TYR A 44 12.828 -5.446 6.005 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.739 -8.890 4.335 1.00 0.00 H new ATOM 0 HE2 TYR A 44 12.440 -7.481 7.320 1.00 0.00 H new ATOM 0 HH TYR A 44 11.380 -9.417 7.464 1.00 0.00 H new ATOM 633 N PRO A 45 11.775 -1.535 3.297 1.00 0.00 N ATOM 634 CA PRO A 45 12.100 -0.359 2.483 1.00 0.00 C ATOM 635 C PRO A 45 12.950 -0.712 1.268 1.00 0.00 C ATOM 636 O PRO A 45 12.827 -0.092 0.212 1.00 0.00 O ATOM 637 CB PRO A 45 12.887 0.532 3.447 1.00 0.00 C ATOM 638 CG PRO A 45 13.471 -0.409 4.443 1.00 0.00 C ATOM 639 CD PRO A 45 12.473 -1.524 4.594 1.00 0.00 C ATOM 0 HA PRO A 45 11.207 0.115 2.076 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.665 1.089 2.925 1.00 0.00 H new ATOM 0 HB3 PRO A 45 12.239 1.265 3.928 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.434 -0.790 4.102 1.00 0.00 H new ATOM 0 HG3 PRO A 45 13.645 0.090 5.396 1.00 0.00 H new ATOM 0 HD2 PRO A 45 12.962 -2.477 4.795 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.785 -1.339 5.419 1.00 0.00 H new ATOM 647 N GLU A 46 13.813 -1.711 1.425 1.00 0.00 N ATOM 648 CA GLU A 46 14.684 -2.145 0.339 1.00 0.00 C ATOM 649 C GLU A 46 13.880 -2.832 -0.762 1.00 0.00 C ATOM 650 O GLU A 46 14.344 -2.963 -1.895 1.00 0.00 O ATOM 651 CB GLU A 46 15.761 -3.094 0.867 1.00 0.00 C ATOM 652 CG GLU A 46 15.201 -4.304 1.596 1.00 0.00 C ATOM 653 CD GLU A 46 16.271 -5.092 2.327 1.00 0.00 C ATOM 654 OE1 GLU A 46 17.422 -5.121 1.843 1.00 0.00 O ATOM 655 OE2 GLU A 46 15.957 -5.679 3.384 1.00 0.00 O ATOM 0 H GLU A 46 13.928 -2.234 2.293 1.00 0.00 H new ATOM 0 HA GLU A 46 15.164 -1.262 -0.082 1.00 0.00 H new ATOM 0 HB2 GLU A 46 16.374 -3.435 0.033 1.00 0.00 H new ATOM 0 HB3 GLU A 46 16.418 -2.545 1.542 1.00 0.00 H new ATOM 0 HG2 GLU A 46 14.445 -3.976 2.310 1.00 0.00 H new ATOM 0 HG3 GLU A 46 14.701 -4.956 0.880 1.00 0.00 H new ATOM 662 N LYS A 47 12.673 -3.268 -0.420 1.00 0.00 N ATOM 663 CA LYS A 47 11.803 -3.941 -1.377 1.00 0.00 C ATOM 664 C LYS A 47 10.749 -2.983 -1.922 1.00 0.00 C ATOM 665 O LYS A 47 9.735 -3.439 -2.447 1.00 0.00 O ATOM 666 CB LYS A 47 11.122 -5.144 -0.720 1.00 0.00 C ATOM 667 CG LYS A 47 12.098 -6.152 -0.138 1.00 0.00 C ATOM 668 CD LYS A 47 12.841 -6.904 -1.230 1.00 0.00 C ATOM 669 CE LYS A 47 14.211 -7.365 -0.756 1.00 0.00 C ATOM 670 NZ LYS A 47 14.986 -8.014 -1.849 1.00 0.00 N ATOM 0 H LYS A 47 12.274 -3.167 0.514 1.00 0.00 H new ATOM 0 HA LYS A 47 12.418 -4.287 -2.208 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.463 -4.790 0.072 1.00 0.00 H new ATOM 0 HB3 LYS A 47 10.494 -5.643 -1.458 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.814 -5.638 0.503 1.00 0.00 H new ATOM 0 HG3 LYS A 47 11.559 -6.861 0.491 1.00 0.00 H new ATOM 0 HD2 LYS A 47 12.254 -7.767 -1.543 1.00 0.00 H new ATOM 0 HD3 LYS A 47 12.954 -6.262 -2.103 1.00 0.00 H new ATOM 0 HE2 LYS A 47 14.769 -6.511 -0.373 1.00 0.00 H new ATOM 0 HE3 LYS A 47 14.093 -8.065 0.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 15.913 -8.314 -1.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 14.466 -8.844 -2.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 15.121 -7.338 -2.628 1.00 0.00 H new