USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=12 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 180:sc= 0.554 USER MOD Set 1.2: A 34 CYS SG : rot -84:sc= 0.5 USER MOD Set 1.3: A 36 SER OG : rot 76:sc= 1.35 USER MOD Set 2.1: A 18 CYS SG : rot 138:sc= 0.875 USER MOD Set 2.2: A 21 CYS SG : rot -42:sc= -0.755 USER MOD Set 2.3: A 39 CYS SG : rot -129:sc= -1.06! USER MOD Set 2.4: A 42 HIS : no HE2:sc= -1.45 K(o=-2.4,f=-19!) USER MOD Single : A 16 ASN : amide:sc= -0.0111 X(o=-0.011,f=-0.36) USER MOD Single : A 20 SER OG : rot -140:sc= -0.231 USER MOD Single : A 22 ASN : amide:sc= -1.6! C(o=-1.6!,f=-4.2!) 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 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -157:sc= -0.0776 (180deg=-0.472) 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 -6.114 -1.195 0.794 1.00 0.00 N ATOM 198 CA ASN A 16 -5.770 -2.554 1.196 1.00 0.00 C ATOM 199 C ASN A 16 -5.103 -3.309 0.049 1.00 0.00 C ATOM 200 O ASN A 16 -5.735 -4.125 -0.621 1.00 0.00 O ATOM 201 CB ASN A 16 -7.023 -3.304 1.654 1.00 0.00 C ATOM 202 CG ASN A 16 -8.271 -2.845 0.925 1.00 0.00 C ATOM 203 OD1 ASN A 16 -8.260 -2.661 -0.292 1.00 0.00 O ATOM 204 ND2 ASN A 16 -9.355 -2.658 1.669 1.00 0.00 N ATOM 0 HA ASN A 16 -5.066 -2.494 2.026 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.883 -4.373 1.491 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.158 -3.160 2.726 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.225 -2.349 1.235 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.318 -2.823 2.675 1.00 0.00 H new ATOM 211 N ARG A 17 -3.822 -3.029 -0.169 1.00 0.00 N ATOM 212 CA ARG A 17 -3.070 -3.681 -1.234 1.00 0.00 C ATOM 213 C ARG A 17 -1.569 -3.492 -1.033 1.00 0.00 C ATOM 214 O ARG A 17 -1.138 -2.626 -0.271 1.00 0.00 O ATOM 215 CB ARG A 17 -3.486 -3.123 -2.597 1.00 0.00 C ATOM 216 CG ARG A 17 -4.640 -3.878 -3.237 1.00 0.00 C ATOM 217 CD ARG A 17 -4.898 -3.400 -4.658 1.00 0.00 C ATOM 218 NE ARG A 17 -6.301 -3.544 -5.037 1.00 0.00 N ATOM 219 CZ ARG A 17 -6.892 -2.797 -5.963 1.00 0.00 C ATOM 220 NH1 ARG A 17 -6.205 -1.860 -6.601 1.00 0.00 N ATOM 221 NH2 ARG A 17 -8.172 -2.988 -6.253 1.00 0.00 N ATOM 0 H ARG A 17 -3.284 -2.356 0.377 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.293 -4.747 -1.202 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.767 -2.076 -2.481 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.628 -3.150 -3.269 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.418 -4.945 -3.245 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.541 -3.744 -2.638 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.604 -2.354 -4.748 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.275 -3.967 -5.350 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.857 -4.257 -4.565 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.220 -1.711 -6.381 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.661 -1.288 -7.312 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.703 -3.709 -5.765 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.625 -2.414 -6.964 1.00 0.00 H new ATOM 235 N CYS A 18 -0.778 -4.310 -1.720 1.00 0.00 N ATOM 236 CA CYS A 18 0.674 -4.235 -1.617 1.00 0.00 C ATOM 237 C CYS A 18 1.245 -3.272 -2.654 1.00 0.00 C ATOM 238 O CYS A 18 0.871 -3.312 -3.826 1.00 0.00 O ATOM 239 CB CYS A 18 1.292 -5.623 -1.800 1.00 0.00 C ATOM 240 SG CYS A 18 3.088 -5.682 -1.504 1.00 0.00 S ATOM 0 H CYS A 18 -1.119 -5.033 -2.354 1.00 0.00 H new ATOM 0 HA CYS A 18 0.923 -3.861 -0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.800 -6.320 -1.122 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.090 -5.968 -2.814 1.00 0.00 H new ATOM 0 HG CYS A 18 3.381 -6.752 -0.827 1.00 0.00 H new ATOM 245 N PHE A 19 2.152 -2.406 -2.213 1.00 0.00 N ATOM 246 CA PHE A 19 2.774 -1.432 -3.102 1.00 0.00 C ATOM 247 C PHE A 19 3.947 -2.054 -3.855 1.00 0.00 C ATOM 248 O PHE A 19 4.856 -1.352 -4.298 1.00 0.00 O ATOM 249 CB PHE A 19 3.251 -0.216 -2.307 1.00 0.00 C ATOM 250 CG PHE A 19 3.647 0.948 -3.170 1.00 0.00 C ATOM 251 CD1 PHE A 19 2.683 1.756 -3.751 1.00 0.00 C ATOM 252 CD2 PHE A 19 4.983 1.234 -3.401 1.00 0.00 C ATOM 253 CE1 PHE A 19 3.044 2.827 -4.546 1.00 0.00 C ATOM 254 CE2 PHE A 19 5.350 2.304 -4.195 1.00 0.00 C ATOM 255 CZ PHE A 19 4.379 3.102 -4.768 1.00 0.00 C ATOM 0 H PHE A 19 2.472 -2.359 -1.246 1.00 0.00 H new ATOM 0 HA PHE A 19 2.027 -1.112 -3.829 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.458 0.098 -1.629 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.101 -0.506 -1.690 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.637 1.546 -3.581 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.746 0.614 -2.955 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.283 3.449 -4.993 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.395 2.516 -4.367 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.663 3.939 -5.388 1.00 0.00 H new ATOM 265 N SER A 20 3.920 -3.375 -3.994 1.00 0.00 N ATOM 266 CA SER A 20 4.982 -4.093 -4.689 1.00 0.00 C ATOM 267 C SER A 20 4.401 -5.113 -5.663 1.00 0.00 C ATOM 268 O SER A 20 4.863 -5.239 -6.798 1.00 0.00 O ATOM 269 CB SER A 20 5.895 -4.794 -3.682 1.00 0.00 C ATOM 270 OG SER A 20 6.973 -3.957 -3.301 1.00 0.00 O ATOM 0 H SER A 20 3.174 -3.970 -3.634 1.00 0.00 H new ATOM 0 HA SER A 20 5.567 -3.368 -5.256 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.320 -5.076 -2.800 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.282 -5.715 -4.117 1.00 0.00 H new ATOM 0 HG SER A 20 7.792 -4.491 -3.229 1.00 0.00 H new ATOM 276 N CYS A 21 3.385 -5.841 -5.212 1.00 0.00 N ATOM 277 CA CYS A 21 2.740 -6.851 -6.041 1.00 0.00 C ATOM 278 C CYS A 21 1.277 -6.496 -6.292 1.00 0.00 C ATOM 279 O CYS A 21 0.624 -7.084 -7.153 1.00 0.00 O ATOM 280 CB CYS A 21 2.835 -8.225 -5.375 1.00 0.00 C ATOM 281 SG CYS A 21 2.352 -8.234 -3.618 1.00 0.00 S ATOM 0 H CYS A 21 2.991 -5.750 -4.276 1.00 0.00 H new ATOM 0 HA CYS A 21 3.258 -6.882 -7.000 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.201 -8.925 -5.919 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.859 -8.589 -5.461 1.00 0.00 H new ATOM 0 HG CYS A 21 2.852 -7.190 -3.025 1.00 0.00 H new ATOM 286 N ASN A 22 0.770 -5.529 -5.534 1.00 0.00 N ATOM 287 CA ASN A 22 -0.615 -5.095 -5.674 1.00 0.00 C ATOM 288 C ASN A 22 -1.571 -6.128 -5.084 1.00 0.00 C ATOM 289 O ASN A 22 -2.735 -6.207 -5.475 1.00 0.00 O ATOM 290 CB ASN A 22 -0.950 -4.856 -7.147 1.00 0.00 C ATOM 291 CG ASN A 22 -1.871 -3.667 -7.345 1.00 0.00 C ATOM 292 OD1 ASN A 22 -2.556 -3.237 -6.417 1.00 0.00 O ATOM 293 ND2 ASN A 22 -1.891 -3.131 -8.560 1.00 0.00 N ATOM 0 H ASN A 22 1.298 -5.031 -4.817 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.734 -4.161 -5.125 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.028 -4.695 -7.705 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.420 -5.749 -7.559 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.491 -2.330 -8.754 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.306 -3.521 -9.299 1.00 0.00 H new ATOM 300 N LYS A 23 -1.070 -6.918 -4.140 1.00 0.00 N ATOM 301 CA LYS A 23 -1.878 -7.945 -3.494 1.00 0.00 C ATOM 302 C LYS A 23 -2.687 -7.357 -2.343 1.00 0.00 C ATOM 303 O LYS A 23 -2.128 -6.922 -1.336 1.00 0.00 O ATOM 304 CB LYS A 23 -0.986 -9.076 -2.978 1.00 0.00 C ATOM 305 CG LYS A 23 -1.595 -9.855 -1.825 1.00 0.00 C ATOM 306 CD LYS A 23 -0.858 -11.161 -1.583 1.00 0.00 C ATOM 307 CE LYS A 23 0.257 -10.990 -0.562 1.00 0.00 C ATOM 308 NZ LYS A 23 0.891 -12.291 -0.210 1.00 0.00 N ATOM 0 H LYS A 23 -0.108 -6.866 -3.805 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.570 -8.345 -4.235 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.774 -9.763 -3.798 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.032 -8.657 -2.658 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.568 -9.248 -0.920 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.644 -10.062 -2.038 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.561 -11.917 -1.233 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.441 -11.524 -2.522 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.013 -10.313 -0.960 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.144 -10.526 0.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.645 -12.132 0.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.175 -12.928 0.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.296 -12.722 -1.065 1.00 0.00 H new ATOM 322 N LYS A 24 -4.007 -7.347 -2.497 1.00 0.00 N ATOM 323 CA LYS A 24 -4.894 -6.815 -1.470 1.00 0.00 C ATOM 324 C LYS A 24 -4.438 -7.247 -0.080 1.00 0.00 C ATOM 325 O LYS A 24 -4.429 -8.435 0.240 1.00 0.00 O ATOM 326 CB LYS A 24 -6.331 -7.283 -1.715 1.00 0.00 C ATOM 327 CG LYS A 24 -6.579 -8.725 -1.306 1.00 0.00 C ATOM 328 CD LYS A 24 -7.943 -9.209 -1.768 1.00 0.00 C ATOM 329 CE LYS A 24 -8.031 -9.260 -3.286 1.00 0.00 C ATOM 330 NZ LYS A 24 -9.102 -10.186 -3.748 1.00 0.00 N ATOM 0 H LYS A 24 -4.486 -7.702 -3.325 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.859 -5.727 -1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.014 -6.636 -1.165 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.566 -7.169 -2.773 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.803 -9.363 -1.729 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.508 -8.814 -0.222 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.137 -10.200 -1.358 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.716 -8.546 -1.380 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.224 -8.259 -3.673 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.073 -9.580 -3.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.130 -10.193 -4.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.904 -11.146 -3.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.020 -9.866 -3.379 1.00 0.00 H new ATOM 344 N VAL A 25 -4.061 -6.273 0.743 1.00 0.00 N ATOM 345 CA VAL A 25 -3.606 -6.552 2.100 1.00 0.00 C ATOM 346 C VAL A 25 -4.696 -6.243 3.120 1.00 0.00 C ATOM 347 O VAL A 25 -4.411 -5.979 4.287 1.00 0.00 O ATOM 348 CB VAL A 25 -2.346 -5.738 2.448 1.00 0.00 C ATOM 349 CG1 VAL A 25 -1.179 -6.156 1.568 1.00 0.00 C ATOM 350 CG2 VAL A 25 -2.621 -4.248 2.311 1.00 0.00 C ATOM 0 H VAL A 25 -4.062 -5.284 0.493 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.366 -7.614 2.141 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.078 -5.942 3.485 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.298 -5.570 1.829 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.969 -7.215 1.721 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.432 -5.984 0.522 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.720 -3.687 2.561 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.915 -4.025 1.285 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.425 -3.963 2.989 1.00 0.00 H new ATOM 360 N GLY A 26 -5.947 -6.279 2.670 1.00 0.00 N ATOM 361 CA GLY A 26 -7.062 -6.001 3.557 1.00 0.00 C ATOM 362 C GLY A 26 -6.717 -4.973 4.616 1.00 0.00 C ATOM 363 O GLY A 26 -5.994 -4.013 4.349 1.00 0.00 O ATOM 0 H GLY A 26 -6.208 -6.495 1.708 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.909 -5.644 2.971 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.377 -6.926 4.041 1.00 0.00 H new ATOM 367 N VAL A 27 -7.238 -5.173 5.823 1.00 0.00 N ATOM 368 CA VAL A 27 -6.982 -4.255 6.927 1.00 0.00 C ATOM 369 C VAL A 27 -5.892 -4.793 7.847 1.00 0.00 C ATOM 370 O VAL A 27 -5.878 -4.507 9.044 1.00 0.00 O ATOM 371 CB VAL A 27 -8.257 -4.002 7.754 1.00 0.00 C ATOM 372 CG1 VAL A 27 -9.355 -3.420 6.877 1.00 0.00 C ATOM 373 CG2 VAL A 27 -8.722 -5.287 8.422 1.00 0.00 C ATOM 0 H VAL A 27 -7.839 -5.962 6.061 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.651 -3.315 6.486 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.026 -3.277 8.534 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.248 -3.248 7.478 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -9.017 -2.476 6.450 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.588 -4.119 6.074 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.624 -5.090 9.002 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.937 -6.036 7.660 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.939 -5.657 9.084 1.00 0.00 H new ATOM 383 N MET A 28 -4.978 -5.574 7.280 1.00 0.00 N ATOM 384 CA MET A 28 -3.882 -6.150 8.049 1.00 0.00 C ATOM 385 C MET A 28 -2.558 -5.999 7.307 1.00 0.00 C ATOM 386 O MET A 28 -1.660 -6.829 7.444 1.00 0.00 O ATOM 387 CB MET A 28 -4.153 -7.629 8.335 1.00 0.00 C ATOM 388 CG MET A 28 -5.323 -7.860 9.279 1.00 0.00 C ATOM 389 SD MET A 28 -5.438 -9.571 9.835 1.00 0.00 S ATOM 390 CE MET A 28 -6.591 -10.239 8.638 1.00 0.00 C ATOM 0 H MET A 28 -4.975 -5.822 6.291 1.00 0.00 H new ATOM 0 HA MET A 28 -3.812 -5.611 8.994 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.349 -8.143 7.394 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.257 -8.078 8.763 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.221 -7.206 10.145 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.250 -7.582 8.778 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.765 -11.294 8.850 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.534 -9.696 8.699 1.00 0.00 H new ATOM 0 HE3 MET A 28 -6.176 -10.134 7.635 1.00 0.00 H new ATOM 400 N GLY A 29 -2.444 -4.934 6.520 1.00 0.00 N ATOM 401 CA GLY A 29 -1.227 -4.694 5.767 1.00 0.00 C ATOM 402 C GLY A 29 -0.150 -4.029 6.602 1.00 0.00 C ATOM 403 O GLY A 29 -0.376 -3.692 7.765 1.00 0.00 O ATOM 0 H GLY A 29 -3.173 -4.233 6.390 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.850 -5.641 5.380 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.454 -4.066 4.906 1.00 0.00 H new ATOM 407 N PHE A 30 1.024 -3.841 6.010 1.00 0.00 N ATOM 408 CA PHE A 30 2.141 -3.214 6.708 1.00 0.00 C ATOM 409 C PHE A 30 2.455 -1.845 6.113 1.00 0.00 C ATOM 410 O PHE A 30 3.061 -1.742 5.046 1.00 0.00 O ATOM 411 CB PHE A 30 3.380 -4.109 6.638 1.00 0.00 C ATOM 412 CG PHE A 30 3.382 -5.210 7.659 1.00 0.00 C ATOM 413 CD1 PHE A 30 2.810 -6.439 7.374 1.00 0.00 C ATOM 414 CD2 PHE A 30 3.956 -5.017 8.905 1.00 0.00 C ATOM 415 CE1 PHE A 30 2.810 -7.455 8.311 1.00 0.00 C ATOM 416 CE2 PHE A 30 3.960 -6.029 9.847 1.00 0.00 C ATOM 417 CZ PHE A 30 3.385 -7.249 9.550 1.00 0.00 C ATOM 0 H PHE A 30 1.227 -4.114 5.048 1.00 0.00 H new ATOM 0 HA PHE A 30 1.856 -3.080 7.751 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.446 -4.548 5.642 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.270 -3.495 6.775 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.358 -6.605 6.407 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.406 -4.065 9.143 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.361 -8.409 8.075 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.412 -5.866 10.814 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.385 -8.040 10.285 1.00 0.00 H new ATOM 427 N LYS A 31 2.037 -0.793 6.810 1.00 0.00 N ATOM 428 CA LYS A 31 2.272 0.571 6.353 1.00 0.00 C ATOM 429 C LYS A 31 3.670 1.041 6.742 1.00 0.00 C ATOM 430 O LYS A 31 4.003 1.121 7.925 1.00 0.00 O ATOM 431 CB LYS A 31 1.223 1.516 6.941 1.00 0.00 C ATOM 432 CG LYS A 31 1.506 2.984 6.671 1.00 0.00 C ATOM 433 CD LYS A 31 0.236 3.817 6.731 1.00 0.00 C ATOM 434 CE LYS A 31 0.548 5.297 6.894 1.00 0.00 C ATOM 435 NZ LYS A 31 1.191 5.587 8.206 1.00 0.00 N ATOM 0 H LYS A 31 1.533 -0.860 7.694 1.00 0.00 H new ATOM 0 HA LYS A 31 2.193 0.582 5.266 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.246 1.262 6.530 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.167 1.358 8.018 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.222 3.358 7.403 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.967 3.092 5.689 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.344 3.664 5.821 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.382 3.480 7.563 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.206 5.620 6.088 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.372 5.874 6.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.039 6.585 8.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.772 4.980 8.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.212 5.398 8.142 1.00 0.00 H new ATOM 449 N CYS A 32 4.485 1.353 5.740 1.00 0.00 N ATOM 450 CA CYS A 32 5.847 1.817 5.977 1.00 0.00 C ATOM 451 C CYS A 32 5.856 3.283 6.399 1.00 0.00 C ATOM 452 O CYS A 32 4.938 4.039 6.081 1.00 0.00 O ATOM 453 CB CYS A 32 6.697 1.632 4.718 1.00 0.00 C ATOM 454 SG CYS A 32 8.392 2.282 4.864 1.00 0.00 S ATOM 0 H CYS A 32 4.226 1.293 4.755 1.00 0.00 H new ATOM 0 HA CYS A 32 6.272 1.222 6.785 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.746 0.570 4.478 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.201 2.125 3.882 1.00 0.00 H new ATOM 0 HG CYS A 32 9.033 2.077 3.751 1.00 0.00 H new ATOM 459 N LYS A 33 6.901 3.679 7.118 1.00 0.00 N ATOM 460 CA LYS A 33 7.033 5.055 7.584 1.00 0.00 C ATOM 461 C LYS A 33 6.802 6.040 6.443 1.00 0.00 C ATOM 462 O LYS A 33 6.309 7.148 6.656 1.00 0.00 O ATOM 463 CB LYS A 33 8.420 5.278 8.192 1.00 0.00 C ATOM 464 CG LYS A 33 8.554 4.754 9.611 1.00 0.00 C ATOM 465 CD LYS A 33 8.057 5.767 10.629 1.00 0.00 C ATOM 466 CE LYS A 33 6.544 5.714 10.775 1.00 0.00 C ATOM 467 NZ LYS A 33 6.104 6.115 12.140 1.00 0.00 N ATOM 0 H LYS A 33 7.669 3.066 7.391 1.00 0.00 H new ATOM 0 HA LYS A 33 6.276 5.228 8.349 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.166 4.792 7.563 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.643 6.345 8.185 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.989 3.828 9.713 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.598 4.515 9.814 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.524 5.573 11.595 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.359 6.769 10.324 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.085 6.372 10.037 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.194 4.704 10.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.067 6.066 12.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.522 5.472 12.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.416 7.088 12.333 1.00 0.00 H new ATOM 481 N CYS A 34 7.160 5.629 5.231 1.00 0.00 N ATOM 482 CA CYS A 34 6.990 6.475 4.055 1.00 0.00 C ATOM 483 C CYS A 34 5.513 6.752 3.793 1.00 0.00 C ATOM 484 O CYS A 34 5.144 7.838 3.347 1.00 0.00 O ATOM 485 CB CYS A 34 7.622 5.812 2.829 1.00 0.00 C ATOM 486 SG CYS A 34 6.932 4.174 2.431 1.00 0.00 S ATOM 0 H CYS A 34 7.570 4.715 5.037 1.00 0.00 H new ATOM 0 HA CYS A 34 7.491 7.424 4.245 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.493 6.468 1.968 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.694 5.712 2.996 1.00 0.00 H new ATOM 0 HG CYS A 34 7.529 3.267 3.145 1.00 0.00 H new ATOM 491 N GLY A 35 4.672 5.761 4.073 1.00 0.00 N ATOM 492 CA GLY A 35 3.245 5.917 3.861 1.00 0.00 C ATOM 493 C GLY A 35 2.721 5.020 2.757 1.00 0.00 C ATOM 494 O GLY A 35 1.785 5.382 2.045 1.00 0.00 O ATOM 0 H GLY A 35 4.954 4.853 4.443 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.717 5.694 4.788 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.029 6.956 3.614 1.00 0.00 H new ATOM 498 N SER A 36 3.326 3.845 2.614 1.00 0.00 N ATOM 499 CA SER A 36 2.919 2.895 1.586 1.00 0.00 C ATOM 500 C SER A 36 2.429 1.593 2.212 1.00 0.00 C ATOM 501 O SER A 36 2.922 1.169 3.259 1.00 0.00 O ATOM 502 CB SER A 36 4.082 2.611 0.634 1.00 0.00 C ATOM 503 OG SER A 36 4.812 3.793 0.354 1.00 0.00 O ATOM 0 H SER A 36 4.100 3.528 3.198 1.00 0.00 H new ATOM 0 HA SER A 36 2.098 3.338 1.022 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.744 1.867 1.076 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.701 2.187 -0.295 1.00 0.00 H new ATOM 0 HG SER A 36 5.370 4.023 1.126 1.00 0.00 H new ATOM 509 N THR A 37 1.456 0.961 1.564 1.00 0.00 N ATOM 510 CA THR A 37 0.898 -0.292 2.057 1.00 0.00 C ATOM 511 C THR A 37 1.574 -1.491 1.401 1.00 0.00 C ATOM 512 O THR A 37 1.801 -1.502 0.190 1.00 0.00 O ATOM 513 CB THR A 37 -0.620 -0.370 1.803 1.00 0.00 C ATOM 514 OG1 THR A 37 -1.247 0.852 2.208 1.00 0.00 O ATOM 515 CG2 THR A 37 -1.236 -1.537 2.559 1.00 0.00 C ATOM 0 H THR A 37 1.038 1.296 0.696 1.00 0.00 H new ATOM 0 HA THR A 37 1.081 -0.318 3.131 1.00 0.00 H new ATOM 0 HB THR A 37 -0.780 -0.524 0.736 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.211 0.796 2.042 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.308 -1.572 2.364 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.777 -2.468 2.228 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.066 -1.409 3.628 1.00 0.00 H new ATOM 523 N PHE A 38 1.893 -2.499 2.206 1.00 0.00 N ATOM 524 CA PHE A 38 2.543 -3.703 1.702 1.00 0.00 C ATOM 525 C PHE A 38 1.915 -4.954 2.308 1.00 0.00 C ATOM 526 O PHE A 38 1.190 -4.880 3.301 1.00 0.00 O ATOM 527 CB PHE A 38 4.041 -3.667 2.015 1.00 0.00 C ATOM 528 CG PHE A 38 4.720 -2.409 1.555 1.00 0.00 C ATOM 529 CD1 PHE A 38 5.194 -2.297 0.258 1.00 0.00 C ATOM 530 CD2 PHE A 38 4.884 -1.339 2.419 1.00 0.00 C ATOM 531 CE1 PHE A 38 5.819 -1.141 -0.170 1.00 0.00 C ATOM 532 CE2 PHE A 38 5.508 -0.180 1.997 1.00 0.00 C ATOM 533 CZ PHE A 38 5.977 -0.081 0.702 1.00 0.00 C ATOM 0 H PHE A 38 1.712 -2.506 3.210 1.00 0.00 H new ATOM 0 HA PHE A 38 2.405 -3.736 0.621 1.00 0.00 H new ATOM 0 HB2 PHE A 38 4.182 -3.774 3.091 1.00 0.00 H new ATOM 0 HB3 PHE A 38 4.523 -4.524 1.544 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.074 -3.123 -0.427 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.520 -1.411 3.433 1.00 0.00 H new ATOM 0 HE1 PHE A 38 6.183 -1.066 -1.184 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.629 0.648 2.680 1.00 0.00 H new ATOM 0 HZ PHE A 38 6.466 0.823 0.371 1.00 0.00 H new ATOM 543 N CYS A 39 2.198 -6.103 1.704 1.00 0.00 N ATOM 544 CA CYS A 39 1.661 -7.372 2.181 1.00 0.00 C ATOM 545 C CYS A 39 2.635 -8.047 3.143 1.00 0.00 C ATOM 546 O CYS A 39 2.724 -9.273 3.193 1.00 0.00 O ATOM 547 CB CYS A 39 1.365 -8.300 1.002 1.00 0.00 C ATOM 548 SG CYS A 39 2.852 -8.925 0.156 1.00 0.00 S ATOM 0 H CYS A 39 2.797 -6.182 0.882 1.00 0.00 H new ATOM 0 HA CYS A 39 0.733 -7.168 2.715 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.780 -9.148 1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.746 -7.767 0.280 1.00 0.00 H new ATOM 0 HG CYS A 39 2.741 -8.721 -1.123 1.00 0.00 H new ATOM 553 N GLY A 40 3.364 -7.237 3.904 1.00 0.00 N ATOM 554 CA GLY A 40 4.321 -7.773 4.854 1.00 0.00 C ATOM 555 C GLY A 40 5.616 -8.201 4.192 1.00 0.00 C ATOM 556 O GLY A 40 6.703 -7.880 4.674 1.00 0.00 O ATOM 0 H GLY A 40 3.309 -6.219 3.880 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.536 -7.021 5.613 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.879 -8.627 5.368 1.00 0.00 H new ATOM 560 N SER A 41 5.502 -8.929 3.086 1.00 0.00 N ATOM 561 CA SER A 41 6.673 -9.406 2.361 1.00 0.00 C ATOM 562 C SER A 41 7.392 -8.252 1.670 1.00 0.00 C ATOM 563 O SER A 41 8.587 -8.361 1.398 1.00 0.00 O ATOM 564 CB SER A 41 6.266 -10.459 1.328 1.00 0.00 C ATOM 565 OG SER A 41 5.794 -11.637 1.959 1.00 0.00 O ATOM 0 H SER A 41 4.610 -9.201 2.673 1.00 0.00 H new ATOM 0 HA SER A 41 7.356 -9.858 3.081 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.490 -10.055 0.678 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.119 -10.699 0.694 1.00 0.00 H new ATOM 0 HG SER A 41 5.539 -12.293 1.277 1.00 0.00 H new ATOM 571 N HIS A 42 6.657 -7.182 1.404 1.00 0.00 N ATOM 572 CA HIS A 42 7.234 -6.021 0.748 1.00 0.00 C ATOM 573 C HIS A 42 7.152 -4.811 1.681 1.00 0.00 C ATOM 574 O HIS A 42 7.204 -3.656 1.258 1.00 0.00 O ATOM 575 CB HIS A 42 6.566 -5.773 -0.605 1.00 0.00 C ATOM 576 CG HIS A 42 6.526 -6.986 -1.502 1.00 0.00 C ATOM 577 ND1 HIS A 42 5.396 -7.361 -2.207 1.00 0.00 N ATOM 578 CD2 HIS A 42 7.489 -7.905 -1.803 1.00 0.00 C ATOM 579 CE1 HIS A 42 5.677 -8.457 -2.897 1.00 0.00 C ATOM 580 NE2 HIS A 42 6.975 -8.793 -2.644 1.00 0.00 N ATOM 0 H HIS A 42 5.666 -7.095 1.631 1.00 0.00 H new ATOM 0 HA HIS A 42 8.288 -6.204 0.538 1.00 0.00 H new ATOM 0 HB2 HIS A 42 5.547 -5.425 -0.437 1.00 0.00 H new ATOM 0 HB3 HIS A 42 7.096 -4.971 -1.119 1.00 0.00 H new ATOM 0 HD1 HIS A 42 4.499 -6.876 -2.197 1.00 0.00 H new ATOM 0 HD2 HIS A 42 8.499 -7.909 -1.421 1.00 0.00 H new ATOM 0 HE1 HIS A 42 4.998 -8.990 -3.546 1.00 0.00 H new ATOM 588 N ARG A 43 7.022 -5.104 2.971 1.00 0.00 N ATOM 589 CA ARG A 43 6.930 -4.061 3.986 1.00 0.00 C ATOM 590 C ARG A 43 8.274 -3.365 4.174 1.00 0.00 C ATOM 591 O ARG A 43 8.346 -2.275 4.743 1.00 0.00 O ATOM 592 CB ARG A 43 6.459 -4.654 5.315 1.00 0.00 C ATOM 593 CG ARG A 43 7.516 -5.492 6.016 1.00 0.00 C ATOM 594 CD ARG A 43 6.922 -6.286 7.169 1.00 0.00 C ATOM 595 NE ARG A 43 7.902 -6.538 8.222 1.00 0.00 N ATOM 596 CZ ARG A 43 8.196 -5.663 9.177 1.00 0.00 C ATOM 597 NH1 ARG A 43 7.588 -4.485 9.212 1.00 0.00 N ATOM 598 NH2 ARG A 43 9.100 -5.966 10.101 1.00 0.00 N ATOM 0 H ARG A 43 6.978 -6.055 3.338 1.00 0.00 H new ATOM 0 HA ARG A 43 6.203 -3.323 3.648 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.152 -3.844 5.976 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.578 -5.271 5.136 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.974 -6.175 5.300 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.308 -4.843 6.389 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.074 -5.742 7.585 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.539 -7.236 6.796 1.00 0.00 H new ATOM 0 HE ARG A 43 8.387 -7.435 8.224 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.892 -4.249 8.504 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.816 -3.815 9.947 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.569 -6.871 10.078 1.00 0.00 H new ATOM 0 HH22 ARG A 43 9.325 -5.293 10.834 1.00 0.00 H new ATOM 612 N TYR A 44 9.337 -4.002 3.695 1.00 0.00 N ATOM 613 CA TYR A 44 10.679 -3.446 3.813 1.00 0.00 C ATOM 614 C TYR A 44 10.881 -2.297 2.830 1.00 0.00 C ATOM 615 O TYR A 44 10.322 -2.278 1.734 1.00 0.00 O ATOM 616 CB TYR A 44 11.728 -4.532 3.568 1.00 0.00 C ATOM 617 CG TYR A 44 11.519 -5.774 4.404 1.00 0.00 C ATOM 618 CD1 TYR A 44 10.667 -6.787 3.980 1.00 0.00 C ATOM 619 CD2 TYR A 44 12.174 -5.936 5.619 1.00 0.00 C ATOM 620 CE1 TYR A 44 10.473 -7.923 4.741 1.00 0.00 C ATOM 621 CE2 TYR A 44 11.987 -7.069 6.386 1.00 0.00 C ATOM 622 CZ TYR A 44 11.136 -8.060 5.943 1.00 0.00 C ATOM 623 OH TYR A 44 10.946 -9.190 6.705 1.00 0.00 O ATOM 0 H TYR A 44 9.295 -4.904 3.221 1.00 0.00 H new ATOM 0 HA TYR A 44 10.796 -3.059 4.825 1.00 0.00 H new ATOM 0 HB2 TYR A 44 11.714 -4.807 2.513 1.00 0.00 H new ATOM 0 HB3 TYR A 44 12.717 -4.125 3.778 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.147 -6.684 3.039 1.00 0.00 H new ATOM 0 HD2 TYR A 44 12.841 -5.162 5.969 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.806 -8.700 4.397 1.00 0.00 H new ATOM 0 HE2 TYR A 44 12.504 -7.179 7.328 1.00 0.00 H new ATOM 0 HH TYR A 44 11.487 -9.130 7.520 1.00 0.00 H new ATOM 633 N PRO A 45 11.702 -1.314 3.231 1.00 0.00 N ATOM 634 CA PRO A 45 12.000 -0.143 2.401 1.00 0.00 C ATOM 635 C PRO A 45 12.853 -0.495 1.187 1.00 0.00 C ATOM 636 O PRO A 45 12.714 0.108 0.124 1.00 0.00 O ATOM 637 CB PRO A 45 12.772 0.777 3.349 1.00 0.00 C ATOM 638 CG PRO A 45 13.378 -0.139 4.356 1.00 0.00 C ATOM 639 CD PRO A 45 12.404 -1.271 4.525 1.00 0.00 C ATOM 0 HA PRO A 45 11.096 0.307 1.992 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.537 1.342 2.817 1.00 0.00 H new ATOM 0 HB3 PRO A 45 12.111 1.503 3.822 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.347 -0.505 4.017 1.00 0.00 H new ATOM 0 HG3 PRO A 45 13.545 0.376 5.302 1.00 0.00 H new ATOM 0 HD2 PRO A 45 12.913 -2.211 4.737 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.715 -1.089 5.350 1.00 0.00 H new ATOM 647 N GLU A 46 13.736 -1.474 1.354 1.00 0.00 N ATOM 648 CA GLU A 46 14.612 -1.905 0.271 1.00 0.00 C ATOM 649 C GLU A 46 13.816 -2.603 -0.828 1.00 0.00 C ATOM 650 O GLU A 46 14.271 -2.712 -1.967 1.00 0.00 O ATOM 651 CB GLU A 46 15.697 -2.843 0.804 1.00 0.00 C ATOM 652 CG GLU A 46 15.169 -4.199 1.240 1.00 0.00 C ATOM 653 CD GLU A 46 16.094 -4.899 2.217 1.00 0.00 C ATOM 654 OE1 GLU A 46 16.095 -4.523 3.407 1.00 0.00 O ATOM 655 OE2 GLU A 46 16.816 -5.824 1.789 1.00 0.00 O ATOM 0 H GLU A 46 13.864 -1.984 2.228 1.00 0.00 H new ATOM 0 HA GLU A 46 15.085 -1.019 -0.153 1.00 0.00 H new ATOM 0 HB2 GLU A 46 16.452 -2.988 0.031 1.00 0.00 H new ATOM 0 HB3 GLU A 46 16.194 -2.367 1.649 1.00 0.00 H new ATOM 0 HG2 GLU A 46 14.189 -4.072 1.700 1.00 0.00 H new ATOM 0 HG3 GLU A 46 15.029 -4.830 0.362 1.00 0.00 H new ATOM 662 N LYS A 47 12.625 -3.076 -0.478 1.00 0.00 N ATOM 663 CA LYS A 47 11.763 -3.764 -1.432 1.00 0.00 C ATOM 664 C LYS A 47 10.726 -2.809 -2.014 1.00 0.00 C ATOM 665 O LYS A 47 9.733 -3.270 -2.577 1.00 0.00 O ATOM 666 CB LYS A 47 11.063 -4.946 -0.758 1.00 0.00 C ATOM 667 CG LYS A 47 12.021 -5.966 -0.169 1.00 0.00 C ATOM 668 CD LYS A 47 12.737 -6.751 -1.255 1.00 0.00 C ATOM 669 CE LYS A 47 14.012 -7.393 -0.731 1.00 0.00 C ATOM 670 NZ LYS A 47 14.953 -7.738 -1.832 1.00 0.00 N ATOM 0 H LYS A 47 12.234 -2.995 0.461 1.00 0.00 H new ATOM 0 HA LYS A 47 12.386 -4.135 -2.246 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.415 -4.570 0.033 1.00 0.00 H new ATOM 0 HB3 LYS A 47 10.422 -5.441 -1.487 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.754 -5.458 0.458 1.00 0.00 H new ATOM 0 HG3 LYS A 47 11.472 -6.653 0.475 1.00 0.00 H new ATOM 0 HD2 LYS A 47 12.073 -7.523 -1.645 1.00 0.00 H new ATOM 0 HD3 LYS A 47 12.977 -6.088 -2.086 1.00 0.00 H new ATOM 0 HE2 LYS A 47 14.502 -6.712 -0.035 1.00 0.00 H new ATOM 0 HE3 LYS A 47 13.761 -8.294 -0.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 15.809 -8.173 -1.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 14.495 -8.408 -2.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 15.213 -6.874 -2.350 1.00 0.00 H new